diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.ams b/test/fixtures/chloromethane_sn2_ts/ts sn2.ams new file mode 100644 index 00000000..28fbf2f6 --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.ams @@ -0,0 +1,1569 @@ +AMSinput version +2022.103104886 + +Number of atoms +0 6 + +Number of bonds +0 3 + +Atom data +0,0,1 0.0 +0,0,2 0.0 +0,0,3 0.0 +0,0,bondlist {0 1 2 3} +0,0,conns 4 +0,0,element C +0,0,imagebondlist {} +0,0,no 0 +0,0,property,AtomType C +{{0,0,property,Atomic: AtomTyping.atomIndexToType (forcefield)}} 1 +{{0,0,property,Atomic: Charges (forcefield)}} 0.0 +0,0,property,SurfaceRadius 1.700 +0,0,property,hidden 0 +0,0,property,showatom 1 +0,0,property,style {Balls And Sticks} +0,1,1 2.4 +0,1,2 0.0 +0,1,3 0.0 +0,1,bondlist 0 +0,1,conns 1 +0,1,element Cl +0,1,imagebondlist {} +0,1,no 1 +0,1,property,AtomType Cl +{{0,1,property,Atomic: AtomTyping.atomIndexToType (forcefield)}} 2 +{{0,1,property,Atomic: Charges (forcefield)}} 0.0 +0,1,property,SurfaceRadius 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constraints,blocks {} constraints,atoms {} constraints,latticescan,a,n 0 constraints,distance,n 0 constraints,latticescan,b,n 0 constraints,latticescan,c,n 0 constraints,angle,n 0 constraints,atomsx {} constraints,atomsy {} constraints,atomsz {} constraints,regions {} constraints,equalstrain {} constraints,sumdifdist,+,n 0 constraints,all,n 0 constraints,dihedral,n 0 constraints,sumdifdist,-,n 0} +constraints,dihedral,n 0 +constraints,distance,n 0 +constraints,equalstrain {} +constraints,freezestrain {} +constraints,latticescan,a,n 0 +constraints,latticescan,b,n 0 +constraints,latticescan,c,n 0 +constraints,latticescan,v,n 0 +constraints,latticescan,v,scale 1 +constraints,regions {} +constraints,seldistance,n 0 +constraints,sumdifdist,+,n 0 +constraints,sumdifdist,-,n 0 +coords.natural 0 +coords.periodicity None +cosmors.boilingpoint 0 +cosmors.logp.benzene.water 0 +cosmors.logp.dichloromethane.water 0 +cosmors.logp.ethoxyethane.water 0 +cosmors.logp.hexane.water 0 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0 +dimqm.localfield 0 +dimqm.method None +dimqm.qmregion {} +dimqm.qmtypes {} +disk.0_fit 0 +disk.1_basis 0 +disk.basis 1 +disk.fit 1 +efg.atom {} +esrga None +exactdensity.xcpot Fitted +excitation.diagmethod Davidson +excitation.ehighocc {} +excitation.ehighoccvirt {} +excitation.ehighvirt {} +excitation.elowocc {} +excitation.elowoccvirt {} +excitation.elowvirt {} +excitation.oscstrength {} +excitation.type None +excitedgo.allgradients 0 +excitedgo.dipole 0 +excitedgo.excitation {} +excitedgo.sing_grads {} +excitedgo.trip_grads {} +excitedgo.type Singlet +external.task {Single Point} +fcf.lambda 0.0 +fcf.modes {0 0} +fcf.modes-0 0 +fcf.modes-1 0 +fcf.numericalquality Normal +fcf.printing.fcfthresh 0.01 +fcf.printing.verbose 0 +fcf.rotate 1 +fcf.spectrum.hwhm 100.0 +fcf.spectrum.lineshape Stick +fcf.spectrum.spclen 2001 +fcf.spectrum.spcmax 9500.0 +fcf.spectrum.spcmin -500.0 +fcf.spectrum.type Absorption +fcf.state {} +fcf.translate 1 +fcf.yes 0 +fde.approximant PW91K +fde.cjcorr {} 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Hybrid previousdescription 1 1,label {MAIN 1} 2,label Hybrid 1,gin {restraints,sumdifdist,+,n 0 adf.poltddft.kgrid 9.0 band.response.method None ams.irc.convergence.gradients 0.001 ams.properties.pespointcharacter 0 adf.response.frequencies.nvals 1 adf.fqqm.totalcharge 0.0 constraints,freezestrain {} forcefield.unlocked 1 adf.poltddft.frqbeg {} qe.cpmd.atom_mass_string {} mlpotential.mlenergyunit Auto xc.experts 0 ams.vibrationalanalysis.modetracking.hessianguess {Calculate With Fast Engine} lfdft.soctype.shell1 ZORA qe.cpmd.ion_temp_value 300 qe.pp.relativistic 0 lfdft.soctype.shell2 ZORA oled-properties.numadditionalenergies 1 reaxff.gcmc.mctemp 298.0 band.multisecantconfig.initialsigman 0.1 xc.ip {} esrga None cosmors.logp.dichloromethane.water 0 adf.xes.allxesmoments 0 print.scf.fmat 0 allow.0_badscf 0 ams.irc.step 0.2 adf.sftddft 0 fcf.spectrum.type Absorption cosmors.solubility.benzene 0 band.convergence.spinflipregion {} cpl.orbital 0 qe.dos.broadeningtype Gaussian 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ams.vibrationalanalysis.absorptionspectrum.frequencygridpoints 400 qe.cpmd.ion_dynamics Verlet adf.bondorders.printtolerance 0.2 qe.sk1 0 fukui.charge 1.0 adf.relativity.level Scalar qe.sk2 0 ord.niter {} qe.sk3 0 qe.cpmd.cell_temp_value {} oled-properties.occupationsmearing Ions dftb.periodic.dos.emin -0.75 solvation.solv.6cav1 0.0067639 xlsx.hessianunit Ha/Bohr^2 ams.irc.minenergyprofile 0 cvndft.rcvdft.damporbrelax {} cpl.orbitalcrit 1e19 ams.neb.spring 1.0 dftb.solvation.solvent None Untitled,charge 0.0 neb.optmethod Local adf.aromaticity 0 xc.lda.3_stoll 0 mecp.calculate 0 ams.vibrationalanalysis.normalmodes.modeselect.imfreq 0 fcf.translate 1 reaxff.gcmc.mcpres 0.0 reaxff.cellonly 0 cosmors.p1 1.0 cosmors.p2 1.0 band.selectedatoms {} qe.smearingwidth {} vasp.xc Auto dftb.periodic.dos.nsteps 300 negf.energygridmax 5 ams.moleculardynamics.timestep 0.25 print.scf.pmat 0 reaxff.celopt 1.0001 restraints,wall,halfwidth 1.0 dftb.periodic.effectivemass.kpointcoord {} constraints,latticescan,v,n 0 nmr.gfactors 0 band.solvation.scf VAR coords.periodicity None vasp.potcarlibrary {} xc.lda.2_alpha 0.7 pointcharges {} adf.conceptualdft.domains.ensemble Canonical dftb.scc.iterations 500 fragments 0 ams.vibrationalanalysis.normalmodes.modeselect.lowfreqnoim {} qe.cpmd.iondampfreq 0.2 ams.vibrationalanalysis.normalmodes.modeselect.freqrange.max {} stdatddft.grimmebeta {} ams.vibrationalanalysis.absorptionspectrum.linewidth 200.0 excitedgo.dipole 0 band.electronhole.spinindex {} integration.nouter {} oled-properties.relax All conformers.rmsopt 0.1 restraints,sumdifdist,-,n 0 supercell,2,1 0 band.solvation.solvent.name Water cvndft.iteration {} supercell,2,2 2 supercell,2,3 0 ams.vibrationalanalysis.modetracking.updatemethod {Not Set} band.dos.storecoopperbaspair 0 dftb.scc.converge.charge 1e-08 solvation.coskfatoms {} adf.symmetrytolerance 1e-07 cosmors.t1 298.15 ams.pesexploration.basinhopping.steps 20 stdatddft.grimmetpmin {} negf.leadlattice {} cosmors.t2 298.15 band.programmer.usesharedmemory 1 forcefield.type UFF ams.raman.freqrange-0 {} ams.raman.freqrange-1 {} ams.thermo.lowfrequencycorrector.alpha 4.0 solvation.charged.locosmodist 5.0 cosmors.np 10 cosmors.boilingpoint 0 polar.lifetime {} cosmors.nt 10 ams.elastictensor.maxgradientforgeoopt 0.0001 band.diis.nvctrx 20 solvation.solv.1eps {} band.cpvector 128 ams.molecules.adsorptionsupportregion {} ams.vibrationalanalysis.excitationsettings.excitationfile {} ams.pesexploration.basinhopping.displacement 0.5 disk.fit 1 adf.nuclearmodel {Point Charge} fukui.minus 0 stdatddft.grimmepertc 1 solvation.disc.2leg {} vasp.vdw Disable ams.normalmodes.blockdisplacements.blockregion {} neb.nspring constant cosmors.solubility.meltingpoint {} ams.system.bondorders 1 constraints,seldistance,n 0 ams.task {Single Point} cosmors.solubility.file {} negf.energygridmin -5 adf.conceptualdft.domains.border 7.0 nbo.property None solvation.sm12solvent None ord.accel 1 cosmors.logp.benzene.water 0 adf.mbpt.formalism Auto adf.unrestricted 0 cpl.responding {} adf.excitations.fullkernel 0 ams.moleculardynamics.trajectory.tprofilegridpoints 0 fcf.yes 0 neb.maxforce {} negf.leadbonds {} reaxff.imcroo 2 ams.moleculardynamics.replicaexchange.nreplicas 1 chain.type {Current Molecule} band.multisecantconfig.maxvectors 20 band.pedanocv.enabled 0 ams.pesexploration.basinhopping.displaceatomsinregion {} adf.scf.accelerationmethod ADIIS reaxff.imaxit 1000 adf.cm5 0 ams.moleculardynamics.preserve.angularmomentum 1 ams.vibrationalanalysis.normalmodes.modeinputformat File ams.normalmodes.hessian Auto adf.poltddft.lambda 1.0 ams.vibrationalanalysis.modetracking.toleranceforspectrum 0.01 nmr.scf.conv {} ams.vibrationalanalysis.normalmodes.modeselect.freqrange.min {} qe.cpmd.cell_temp_control None lfdft.bfield {0.0 0.0 0.0} qe.pp.type {} adf.response.frequencies.max 0.0 packmol.nloop 50 adf.scf.converge.scfcnv {} ams.gcmc.accessiblevolume 0.0 integration.muwpyr {} conformers.fixchiral 1 adf.bondorders.printall 0 ams.neb.restart {} fcf.spectrum.lineshape Stick adf.dependency.enabled 0 showoutput 0 fde.regions {} response.hypfreq 0.0656 adf.poltddft.ngrid 180 geometry.frequencies.ramanrangeHigh 10000 fqqm.qmtypes {} fcf.state {} ord.xc ALDA chain.sdf.postjobrms {} adf.cdft.stepsize 0.5 adf.excitations.lowest 10 fde.ggapotxfd implicit dftb.solvation.surfacegrid 230 adf.conceptualdft.domains.display 0.005 linearscaling.5_epsmp {} oled-properties.system.electrostaticembedding.efield1 0.0 reaxams.taperbo 0 oled-properties.system.electrostaticembedding.efield2 0.0 oled-properties.system.electrostaticembedding.efield3 0.0 polar.niter {} vasp.kpointsorigin Monkhorst-Pack neb.buttons {} supercell,3,1 0 acereaction.cutoff 80.0 supercell,3,2 0 supercell,3,3 2 reaxff.imaxmo L-BFGS restraints.yes 0 qe.cpmd.elecdampfreq 0.2 cpl.hyperfine.enabled 0 oled-deposition.deposition.constrainhxbonds 1 constraints,blocks {} xc.gga.3_ggac implicit ams.pesexploration.structurecomparison.distancedifference 0.1 forcefield.guibonds 1 qe.geometry.converge.force {} adf.relativity.formalism ZORA ams.geometryoptimization.convergence.gradients 0.001 band.scf.iterations 300 qe.cpmd.restart_mode {From scratch} band.effectivemass.numbelow 1 solvation.div.1ndiv {} dftb.resourcesdir {} ams.pesexploration.structurecomparison.neighborcutoff 3.3 xc.ipb {} ams.pesexploration.dynamicseedstates 1 band.newresponsescf.ncycle 20 mopac.solvation.nspa 42 ams.gcmc.mindistance 0.3 adf.conceptualdft.domains.enabled 0 dftb.periodic.effectivemass.numbelow 1 fragments.checkcharges 1 qe.electrons.mixingbeta {} reaxff.mdtemp 298.0 qe.control.gdir Third qe.system.xdma1 {} fcf.spectrum.hwhm 100.0 qe.system.xdma2 {} restraints,angle,n 0 qe.cpmd.electron_temp_freq 1 band.kspace.symmetric.kinteg {} main.0_template {Single Point} memory.shared 1 ams.vibrationalanalysis.type {Not Set} adf.conceptualdft.enabled 0 stdatddft.grimmeaex {} adf.fqqm.forcefield FQ adf.somcd 0 cpl.scf.3conv {} nmr.fxc 0 ams.vibrationalanalysis.normalmodes.modeselect.modenumber {} adf.rism.solvent None mopac.properties.pka 0 xlsx.pressureunit GPa integration.mulout {} qe.ecutfock {} band.newresponsescf.diis.mixingfactor 0.2 mopac.properties.staticpolarizability 0 ord.conv {} adf.response.frequencies.min 0.0 raman.calculate 0 ams.geometryoptimization.initialhessian.file {} adf.dependency.bas 0.0001 response.higherdisp 0 adf.conceptualdft.electronegativity 0 xlsx.energyunit Hartree dftb.model GFN1-xTB solvation._noass 0 adf.scf.diis.n 10 restraints,dihedral,n 0 ams.pesexploration.loadenergylandscape.path {} reaxff.imcfrq {} solvation.solv.4emp {} reaxff.icentr Fixed xc.rangesep.gamma {} fde.approximant PW91K magnetic.niter {} restraintstask SinglePoint band.usesymmetry 1 adf.frame.modstartpot {} adf.adddiffusefit 0 negf.bulk 2 reaxff.forcefield {} adf.qtaim.analysislevel Normal negf 0 adf.gw.linearmixing-0 {} ams.vibrationalanalysis.modetracking.tolerancefornorm 0.0005 band.softconfinement.quality Auto adf.rihartreefock.dependencythreshold 0.001 adf.a1fit 10.0 selectexcitation.scaledzora 0 linearscaling.4_epsvc {} qe.system.totmagnetization {} ams.moleculardynamics.barostat.type None ams.transitionstatesearch.modetofollow 1 reaxff.gcmc.rminpl 0.3 polar.accel 1 print.low 0 ams.geometryoptimization.maxrestarts 0 ams.normalmodes.symmetricdisplacements.type All adf.iqa.print normal save.4_tape15 0 adf.poltddft.frqend {} ams.irc.direction Both adf.cdft.metric 0 Pdb::solvent None mopac.runtype {Geometry Optimization} reaxff.pdamp1 500.0 response.vanderwaals 10 band.oldresponse.berger2015 0 band.pedanocv.eigvalthresh 0.001 ams.vibrationalanalysis.normalmodes.modefile {} nosymfit 0 neb.images 8 adf.restart.spinflip {} magnetic.xc ALDA qe.cpmd.tranpstring {} chain.sdf.n {} excitation.oscstrength {} reaxff.imcstp 500 qe.cpmd.ion_velocities Zero fde.relaxpostscf 0 magnetic.calculate None band.newresponsescf.coapproachboost 0 reaxff.addmol.taddmol 800 cosmors.solubility.cpfusion {} ams.neb.jacobian {} oled-properties.transferintegrals.type DFTB band.xc.dfthalf.prepare 0 reaxff.gcmc.niter 5000 fcf.modes {0 0} fcf.numericalquality Normal band.bzpath.path {} adf.rism.solute.boxsizex {} adf.rism.solute.boxsizey {} adf.rism.solute.boxsizez {} print.fmat 0 adf.etsnocv.enocv 0.05 adf.scf.iterations 300 qe.pp.xc {} adf.excitations.sfoanalysis 0 ams.moleculardynamics.checkpoint.frequency 1000 reaxff.bondboost.lifetime 10000 qe.dos.broadeningwidth 0.01 cpl.hyperfineatoms {} polar.aoresponse 0 reaxff.irten 25 ams.properties.bondorders 0 adf.xc.rpa 0 adf.excitations.hda_cutoff 10000000.0 adf.print.etsnocv 0 dftb.occupation.temperature 300.0 band.xc.dfthalf.selfconsistent 1 dftb.scc.orbitaldependent Auto ams.vibrationalanalysis.normalmodes.modeselect.full 0 reaxff.addmol.label None mlpotential.numthreads {} reaxff.addmol.sigma {} hybrid.task {Geometry Optimization} response._AllComponents 1 solvation.div.2min {} tails.1_fit 0 ams.vibrationalanalysis.vstrestartfile {} band.negf.sc {Not self consistent} adf.gui.integration Auto ams.moleculardynamics.initialvelocities.type Random task {Single Point} ams.vibrationalanalysis.normalmodes.modeselect.lowir {} mopac.solvation.solvent.rad {} dftb.link 1 reaxff.iout1 50 band.bfield.dipole 0 band.bandstructure.deltak 0.1 vasp.occupation Gaussian reaxff.iout2 1000000 reaxff.mdpres 0.0 ams.engineaddons.pressure 0.0 band.bandstructure.usesymmetry 1 magnetic.accel 1 reaxff.iout4 1 reaxff.iout6 2000 adf.cdft.gst21 {} reaxff.iout7 50 dftb.periodic.bandstructure.enabled 1 reaxff.addmol.velxyz {} band.diis.dimix 0.2 negf.energygridnum 200 ams.neb.climbing 1 ams.gcmc.pressure 0.0 locorb None print.functions 1 occupation 0 ams.pesexploration.job {Not Set} ams.moleculardynamics.calcpressure 0 mlpotential.runtype {Geometry Optimization} xc.dispersion {} integration.multiply 1.0 reaxff.bondboost {} dftb.unpairedelectrons 0 qe.ecutwfc 20.0 constraints,atoms {} geometry.frequencies.ramanrangeLow 0 band.newresponse.densitycutoff 0.001 band.propertiesatnuclei.vxc 0 band.solvation.charge.corr 1 adf.poltddft.cutoff 4.0 response._AllTensor Dipole xc.omegafactor {} nmr.ghosts {} integration.1_acc2 {} dftb.properties.excitations.tddftb.calc None lfdft.mo1 {} lfdft.mo2 {} qe.freezex {} fqqm.fragmentsframe {} cosmors.logp.octanol.water 0 qe.freezey {} reaxff.gcmc.rmaxpl 3.0 qe.freezez {} packmol.tolerance 2.5 reaxams.forcefield {} print.sfo.orbpop 1 qe.cpmd.tolp {} qe.cpmd.isave 100 adf.gw.diis 10 band.periodicsolvation.nstar 4 ams.replay.frames {} band.propertiesatnuclei.v 0 ams.numericalphonons.automaticbzpath 1 solvation.surf.1_surf Delley ams.thermo.lowfrequencycorrector.frequency 100.0 magnetic.old 0 ams.irc.maxpoints 100 ams.raman.freqrange {{} {}} oled-deposition.deposition.temperature 600.0 allow.fractional 0 adf.relativity.spinorbitmagnetization {Collinear Z} band.bfield.bx 0.0 ams.pesexploration.bindingsites.distancedifference -1.0 band.dependency.basis 1e-08 band.bfield.by 0.0 band.bfield.bz 0.0 adf.gw.printallsolutions 0 qe.cpmd.cell_velocities Zero solvation.disc.1sc {} qe.cpmd.cell_dynamics None oled-deposition.box.size {60.0 60.0 120.0} qe.cpmd.readpath {} ams.moleculardynamics.trajectory.writeenginegradients 0 ord.calculate 0 acereaction.reactiveatoms {} adf.basis.type DZ notebook.mainpage ADF adf.conceptualdft.domains.threshold 0.001 ams.enginerestart {} band.effectivemass.kpointcoord {} qe.system.unrestricted 0 ams.properties.gradients 0 save.3_tape13 0 qe.bzstruct.delta {} ams.irc.restart.file {} cosmors.logp.t 298.15 reaxff.addmol.freqadd 1000 polar.fitaoderiv 0 ams.vibrationalanalysis.excitationsettings.singlet {} qe.cpmd.electron_temp_value 0.001 symfit 1 band.dfthalf.atoms {} adf.vectorlength {} ams.vibrationalanalysis.resonanceraman.lifetime 0.00045 ams.pesexploration.writehistory Converged dimqm.method None adf.excitations.hda 0 ams.gcmc.volumeoption Free cosmors.solubility.type Solid oled-properties.transferintegrals.metric Atoms adf.rism.outlistf 0 forcefield.uff.library UFF magnetic.lifetime {} geometry.frequencies.ramanrange 0 ams.numericalphonons.bzpath.path {} bzpath.dftb {} adf.gw.nstates 5 band.gui.integration Auto ams.neb.climbingthreshold 0.0 ams.normalmodes.rescanfreqrange {-10000000.0 10.0} packmol.seed 0 adf.gw.fixedgrids 0 ams.normalmodes.blockdisplacements.angulardisplacement 0.5 ams.tsrc.n 0 adf.poltddft.velocity 0 adf.cdft.maxiter 200 adf.hyperpol.2np1 Yes mopac.scf.campkingconverger 0 dftb.runtype {Geometry Optimization} constraints,latticescan,a,n 0 ams.pesexploration.saddlesearch.displacemagnitude 0.1 ams.moleculardynamics.barostat.equal None adf.excitations.esestdm 0 qe.freezexyz {} ams.gcmc.iterations {} hybrid.capping.distance -1.0 band.quality Normal mopac.solvation.solvent.eps {} adf.qtens 0 adf.poltddft.nfreq 100 vanderwaals.calculate 0 band.oldresponse.isz 0 dftb.fragments.frame {} reaxff.tors13 0 dhyperpol.label1 {} lennardjones.runtype {Single Point} dftb.properties.excitations.tddftb.upto {} scrf.extra1 15.0 scrf.extra2 2.0 adf.mbpt.fitsetquality Auto reaxff.addmol.startxyz XYZ scrf.extra3 {} adf.scf.converge.sconv2 {} band.softconfinement.delta {} adf.cdft.threshold 1e-10 band.scf.method DIIS vasp.ldau 0 band.bandstructure.automatic 1 ams.moleculardynamics.trajectory.samplingfreq 100 ams.vibrationalanalysis.resonanceraman.incidentfrequency {} band.solvation.cvec EXACT band.newresponsescf.lowfreqalgo 1 disk.basis 1 reaxff.addmol.red -1 adf.excitations.cdspectrum 0 negf.leadleft.x -8.0 integration.muvpyr {} band.newresponsescf.criterion 0.001 adf.scf.diis.bfac 0.0 qe.cpmd.emass 400 fde.cjcorr {} constraints,distance,n 0 cpl.allc 0 adf.quality Normal polar.conv {} adf.rism.solute.boxgridx {} band.periodicsolvation.removepointswithnegativez 0 qe.pdos.enabled 1 adf.rism.solute.boxgridy {} adf.rism.solute.boxgridz {} cpl.allh 0 cosmors.solubility.t1 298.15 cosmors.solubility.t2 298.15 band.restart.scf 0 qe.geometry.converge.e {} adf.tda 0 qe.dos.emax {} ams.pesexploration.numexplorers 1 qe.cpmd.celldampfreq 0.1 cpl.allp 0 ams.pesexploration.saddlesearch.displaceatomsinregion {} ams.irc.keepconvergedresults 1 oled-properties.embedding.cutoff 15.0 ams.properties.elastictensor 0 lfdft.l1 {} ord.giao 0 cosmors.solubility.nt 10 lfdft.l2 {} fqqm.qmregion {} vasp.spinpolarization 0 fde.fullgrid 0 excitation.elowoccvirt {} band.enforcedspinpolarization {} ams.moleculardynamics.replicaexchange.swapfrequency 100 qe.cpmd.cell_dofree all fde.details 0 adf.gpu.usedevices {} adf.poltddft.enabled 0 ams.gcmc.usegcprefactor 1 ams.elastictensor.strainstepsize 0.001 neb.molecule.0 Initial coords.natural 0 neb.molecule.1 Final qe.unlocked 1 oled-deposition.box.substrate Graphene adf.occinfofile {} disk.1_basis 0 negf.repetitions 2 ams.system.charge 0.0 lfdft.n1 {} mcd.b1 {} ams.geometryoptimization.initialhessian.type Auto allow.3_smallblocks 0 ams.irc.initialhessian.file {} lfdft.n2 {} mcd.b2 {} qe.dos.deltae 0.1 cosmors.solubility.ethoxyethane 0 band.dos.calcdos 1 lfdft.gs {} ams.properties.selectedregionforhessian {} adf.frame.spinocc {} vasp.nk1 1 reaxff.tstep 0.25 vasp.nk2 1 vasp.nk3 1 fcf.printing.verbose 0 adf.modifystartpotential.ids {} adf.scf.diis.cx 5.0 qecp.atomdetails {} band.nuclearmodel {Point Charge} chain.sdf.align 0 reaxff.icheck 0 integration.accout {} ams.moleculardynamics.trajectory.writemolecules 1 qe.dos.enabled 0 fcf.printing.fcfthresh 0.01 adf.aromaticity.maxring {} negf.biasend {} ams.moleculardynamics.barostat.duration {} ams.irc.maxircsteps {} constraints,latticescan,b,n 0 ams.pesexploration.optimizer.convergedforce 0.005 excitation.ehighvirt {} ams.system.electrostaticembedding.multipolepotential.chargewidth -1.0 xc.potential LDA ams.numericalphonons.stepsize 0.04 adf.basis.core Large lfdft.degeneracythreshold 0.001 polar.cyc 1 vasp.precision Normal fde.ggapotcfd implicit ams.moleculardynamics.preserve.momentum 1 dimqm.localfield 0 dftb.periodic.bandstructure.automatic 1 band.unrestricted 0 qe.assumeisolated 0 tails.0_bas 0 band.dos.energies {} cpl.gamma.value {} fcf.rotate 1 reaxams.nonreactive 0 dftb.properties.excitations.tddftb.diagonalization Auto dftb.kspace.regular.numberofpoints {} solvation.scf.2_how ALL ams.geometryoptimization.restartdisplacement 0.05 ams.vibrationalanalysis.modetracking.trackingmethod {Overlap Initial} adf.transferintegrals 0 dftb.properties.excitations.singleorbtrans.enabled 0 ams.vibrationalanalysis.absorptionspectrum.spectrumoffset relative openbabel.task Minimize qe.dos.emin {} band.electronhole.bandindex {} solvation.atomicradii Allinger mcd.ab 0 ams.pesexploration.bindingsites.allowdisconnected 0 qe.system.vdwcorr None mlpotential.parameterdir {} qe.cpmd.electron_dynamics Verlet solvation.template.maxiter {} chain.sdf.noresultfiles 0 solvation.c-mat.1_how POT adf.atomicchargestypeforams Mulliken magnetic.cyc 1 adf.rism.3dclosure KH ams.neb.mapatomstocell 1 adf.rihartreefock.fitsetquality Auto solvation.solvent None solvation.scf.1_when VAR print.sfositeenergies 0 moleculetab.0 Mol-1 bzpath.band {} xc.gga.2_ggax implicit adf.basis.fittype Auto ams.properties.phonons 0 acereaction.edgethreshold1 2 acereaction.edgethreshold2 2 reaxff.addmol.rotate 1 adf.gw.enabled 0 ams.tsrc {} adf.hyperpol.freqev1 {} adf.hyperpol.freqev2 {} adf.hyperpol.freqev3 {} solvation.solv.neql {} xc.gga.postscf BP qe.geometry.maxiter {} adf.xes.corehole {} ams.pesexploration.temperature 300.0 title.title Untitled ams.thermo.lowfrequencycorrector.momentofinertia 1e-44 qe.electrons.diagonalization Davidson mcd.mcdout Minimal qe.task {Single Point} ams.vibrationalanalysis.absorptionspectrum.absorptionrange.max 4000.0 band.diis.ncycledamp 1 reaxff.cvhd.gausshalfwidth 0.025 mcd.nmcdterm {} ams.moleculardynamics.restart {} ams.moleculardynamics.initialvelocities.temperature {} mopac.model PM7 solvation.disc.3tol {} forcefield.runtype {Geometry Optimization} reaxams.torsions Original adf.rihartreefock.quality Auto adf.restart.nosmear 0 ams.properties.vroa 0 acereaction.destination 20 hyperpol.calculate 0 restart.fullpathrestart 0 ams.system.electrostaticembedding.multipolepotential.chargemodel Point solvation.solv.nonelst 1 qe.cpmd.nr1 {} ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 constraints,latticescan,c,n 0 restraints,wall,height 100.0 qe.cpmd.nr2 {} raman.xc ALDA adf.fragments.frame {} qe.cpmd.nr3 {} geometry.0runtype {Single Point} band.response.kernel ALDA band.effectivemass.enabled 0 adf.scf.diis.ok 0.5 ams.irc.convergence.step 0.001 linearscaling.6_progconv {} oled-properties.embedding.charges DFT qe.cpmd.dt 1.0 reaxff.localr 5.0 solvation.charged.3iter {} ams.vibrationalanalysis.normalmodes.modeselect.largestdisplacement {} reaxff.localt 0 ams.normalmodes.blockdisplacements.radialdisplacement 0.005 ams.neb.oldtangent 0 ord.cyc 1 restraints,wall 0 band.convergence.criterion {} lennardjones.cutoff 15.0 solvation.charged.2conv {} adf.cdft.constraintype Charge zfs 0 excitedgo.type Singlet mopac.solvation.solvent.name Water dftb.properties.excitations.tddftb.davidsonconfig.atcharges Precalc dftb.periodic.bzpath.path {} reaxff.lstres Off adf.dependency.fit 1e-10 reaxff.addmol.green -1 xlsx.dipoleunit Debye nmr.nmr.analysis {} ams.vibrationalanalysis.resonanceraman.ramanorder 2 dimqm.dimregion {} integration.accpyr {} adf.scf.lshift 0.0 xlsx.gradientsunit Ha/Bohr nbo 0 adf.totalenergy 0 band.dos.calcpdos 0 ams.moleculardynamics.barostat.constantvolume 0 print.sfo.ovl 0 ams.gcmc.ensemble Mu-VT adf.gw.qphamiltonian KSF2 ams.neb.optimizeends 1 vasp.smearing 0.2 ams.vibrationalanalysis.absorptionspectrum.absorptionrange.min -200.0 qe.exxfraction {} ams.irc.restart.redobackward 0 neb.k2 0.0 dimqm.fragmentsframe {} oled-deposition.deposition.nummolecules {} ams.normalmodes.rescanmodes 1 band.newresponse.freqlow 1.0 scf.freeze {previous cycle} reaxff.endmm 1.0 dimqm.dimtypes {} ams.gcmc.temperature 300.0 adf.fqqm.fderesp 0 reaxff.cvhd.waititer {} ams.restraints.units Default restraints,wall,show 1 scf.electronictemperature {} ams.system.electrostaticembedding.multipolepotential.coordinates {} ams.neb.mol.initial -1 disk.0_fit 0 adf.bondorders.typeforams Nalewajski-Mrozek-3 xc.modelpot None oled-deposition.box.substratesystem -1 ams.properties.vcd 0 adf.poltddft.lifetime 0.1 units.angle Degree cvndft.tolerance {} qe.occupation Fixed ams.geometryoptimization.convergence.step 0.01 ams.pesexploration.bindingsites.calculate 0 qe.control.nppstr 7 mcd.nb {} constraints,angle,n 0 band.multisecantconfig.maxsigman 0.3 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 mcd.t1 {} constraints,atomsx {} integration.muasph {} mcd.t2 {} constraints,atomsy {} dimqm.qmtypes {} constraints,atomsz {} cvndft.rcvdft.relaxbeta {} constraints,regions {} ams.pesexploration.optimizer.maxiterations 400 adf.conceptualdft.domains.radius 0.0 adf.gw.niterations 10 qe.cpmd.fftgridcontrol Automatic restraints,wall,coord 0.0 packmol.ncycles 1 ams.pesexploration.statesalignment.referenceregion {} adf.basis.createoutput 0 solvation.solv.5cav0 0.0 adf.scf.mixing 0.2 save.1_tape10 0 ams.numericaldifferentiation.nuclearstepsize 0.005 neb.initialpath Auto polar.calculate 0 ams.vibrationalanalysis.modetracking.hessianpath {} dftb.unlocked 1 allow.4_xc 0 oled-properties.embedding.type DRF mcd.nt {} qe.nk1 1 adf.scf.oldscf 0 adf.excitations.xas 0 qe.nk2 1 qe.nk3 1 band.zlmfit.quality Auto ams.geometryoptimization.maxiterations {} ams.pesexploration.structurecomparison.removetranslation Auto selectexcitation.usevirtual {} vasp.vaspexec {} ams.moleculardynamics.barostat.scale XYZ adf.conceptualdft.analysislevel Normal band.bandstructure.energyabovefermi 0.75 ams.vibrationalanalysis.normalmodes.modeselect.andor {Freq OR IR range} units.length Angstrom reaxff.mdmethod {NVT Berendsen} ams.moleculardynamics.preserve.centerofmass 0 adf.fullfock 0 workflows.task {OLED Deposition} ams.moleculardynamics.trajectory.writevelocities 1 mlpotential.parameterfile {} efg.atom {} exactdensity.xcpot Fitted ams.pesexploration.statesalignment.distancedifference -1.0 constraints,bytask,init {constraints,freezestrain {} constraints,latticescan,v,scale 1 constraints,latticescan,v,n 0 constraints,seldistance,n 0 constraints,blocks {} constraints,atoms {} constraints,latticescan,a,n 0 constraints,distance,n 0 constraints,latticescan,b,n 0 constraints,latticescan,c,n 0 constraints,angle,n 0 constraints,atomsx {} constraints,atomsy {} constraints,atomsz {} constraints,regions {} constraints,equalstrain {} constraints,sumdifdist,+,n 0 constraints,all,n 0 constraints,dihedral,n 0 constraints,sumdifdist,-,n 0} excitedgo.excitation {} band.fuzzypotential {} nmr.out.2_tens 0 magnetic.conv {} adf.excitations.descriptors 0 external.task {Single Point} mopac.unpairedelectrons {} acereaction {} band.efg.enabled 0 reaxff.drmax 0.1 ams.vibrationalanalysis.normalmodes.modeselect.displacementbound {} qe.cpmd.electron_temp_control None cpl.pso 0 band.propertiesatnuclei.rhoscf 0 integration.0_acc1 {} fde.relax {} qe.nbands {} qe.electrons.mixingmode Plain band.fragments.frame {} qe.control.lberry 0 adf.gw.converge.density {1e-08 1e-05} excitedgo.allgradients 0 ams.raman.incidentfrequency 0.0 cosmors.solubility.water 0 mopac.solvation.enabled 0 qe.electrons.electronmaxstep {} scf.keeporbitals {} basisdoc {} lennardjones.eps 1.0 ams.vibrationalanalysis.normalmodes.modeselect.irrange.max {} dftb.periodic.bandstructure.deltak 0.1 adf.qtaim.energy 0 print.scf.eigval 1 ams.moleculardynamics.nsteps 1000 stdatddft.grimmedemax {} acereaction.fragments {} cvndft.rcvdft.relaxalpha {} ams.pesexploration.basinhopping.pushapartdistance 0.4 print.sfo.eig 0 ams.replay.storeallresultfiles 0 restraints,seldistance,n 0 mopac.scf.convergencethreshold 0.0001 constraints,equalstrain {} oled-deposition.system.electrostaticembedding.efield1 0.0 oled-deposition.system.electrostaticembedding.efield2 0.0 band.solvationsm12.enabled 0 oled-deposition.system.electrostaticembedding.efield3 0.0 adf.qtaim.spacing 0.5 band.newresponse.freqhigh 3.0 solvation.solv.2rad {} qe.cpmd.electron_velocities Zero ams.numericalphonons.interpolation 100 mkm.settings.type Default band.basis.type DZ band.propertiesatnuclei.rhofit 0 forcefield.antechamberintegration 0 print.scf.eigvec 1 conformers.n 600 solvation.scf.3_howto 0.1 adf.propertiesonlyjob {} print.sfo 1 ams.neb.iterations {} cosmors.vaporpressure 0 neb.econo 1 ams.vibrationalanalysis.normalmodes.modeselect.highir {} adf.gw.niterations-0 10 ams.geometryoptimization.convergence.stressenergyperatom 0.0005 band.multisecantconfig.minsigman 0.01 cpl.dso 0 raman.lifetime {} band.effectivemass.stepsize 0.001 xlsx.output None ams.vibrationalanalysis.excitationsettings.triplet {} reaxff.cvhd.freqiter {} lennardjones.rmin 1.0 spinorbit.0_level Collinear stdatddft.grimmealpha {} adf.cdft.poptype YukawaLike qe.system.magnetization None ams.moleculardynamics.replicaexchange.temperaturefactors {} qe.inputdft {} xc.energy Default adf.gw.linearmixing {{}} oled-deposition.box.size-0 60.0 allow.2_relgeo 0 dftb.periodic.effectivemass.stepsize 0.001 oled-deposition.box.size-1 60.0 reaxff.inpt None cosmors.solubility.hfusion {} oled-deposition.box.size-2 120.0 ams.pesexploration.numexpeditions 1 constraints,sumdifdist,+,n 0 integration.mursph {} ams.normalmodes.rescanfreqrange-0 -10000000.0 qe.cpmd.ion_nstepe 1 adf.etsnocv.type None ams.normalmodes.rescanfreqrange-1 10.0 reaxff.cvhd.welltemperedt {} adf.conceptualdft.atomstodo {} dftb.dispersioncorrection None ams.pesexploration.calculatefragments 0 chain.sdf.emax {} excitation.type None ams.irc.initialhessian.type Calculate ams.vibrationalanalysis.normalmodes.modeselect.irrange.min {} adf.excitations.velocity 0 band.multisecantconfig.cmax 20.0 reaxams.task {Molecular Dynamics} band.kspace.regular.numberofpoints {} integration.accsph {} adf.zlmfit.quality Auto qe.cpmd.nstep 1000 ams.gcmc.maxdistance 3.0 hybrid.actionframe {} neb.steps {} dftb.periodic.dos.enabled 1 integration.dishul {} qe.cpmd.iprint 10 linearscaling.3_ovint {} dimqm.calccharges MDC-Q conformers.rms 0.2 cpl.perturbing {} ams.geometryoptimization.convergence.energy 1e-05 adf.spinpolarization 0.0 mlpotential.device {Not Set} xc.rangesep.beta {} qe.cpmd.ion_temp_control None print.fmatsfo 0 fcf.lambda 0.0 mlpotential.backend {Not Set} adf.allpoints 0 adf.excitations.select {} warnScalableSCF 1 dftb.bader 0 ams.vibrationalanalysis.normalmodes.modeselect.lowfreq {} dimqm.qmregion {} reaxff.support.region 0 lfdft.bfield-0 0.0 adf.hyperpol.lifetime {} ams.gcmc.numattempts 1000 lfdft.bfield-1 0.0 solvation.div.3ofac {} lfdft.bfield-2 0.0 band.aimcriticalpoints.enabled 0 ams.properties.normalmodes 0 adf.occupations.optimizespinrounded 1 description 1 restraints,wall,axisindex 3 cosmors.logp.hexane.water 0 band.newresponse.components.x 1 band.newresponse.components.y 1 band.newresponse.components.z 1 qe.cpmd.nr1b {} ams.pesexploration.saddlesearch.maxenergy 20.0 adf.print.nocvhirshfeld 0 mlpotential.mldistanceunit Auto scf.smear1 0.5 ams.vibrationalanalysis.normalmodes.modeselect.highfreq {} scf.smear2 0.0001 dftb.kspace.type Regular band.diis.chuge 20.0 restraints,distance,n 0 vasp.lmaxmix 2 mlpotential.model ANI-2x ams.engineaddons.externalstress.stresstensorvoigt {} ams.properties.raman 0 qe.cpmd.nr2b {} reaxff.rststp {} fcf.spectrum.spclen 2001 qe.cpmd.press {} adf.symmetry AUTO dftb.properties.excitations.tddftbgradients.eigenfollow 0 gzip.tape21 0 band.esr.enabled 0 negf.biasvoltage {} cpl.gamma.iatom {} hybrid.method {Energy Terms} band.oldresponse.enabled 1 xc.rangesep.alpha {} qe.cpmd.nr3b {} save.0_tape41 1 reaxff.addmol.region {} zfs.spinspin 0 ams.vibrationalanalysis.displacement {} qe.electrons.convthr {} Pdb::pdbfile {} ams.numericaldifferentiation.strainstepsize 0.001 mopac.scf.maxiterations 2000 adf.gw.converge.density-0 1e-08 cosmors.solubility.octanol 0 adf.gw.converge.density-1 1e-05 band.softconfinement.radius {} polar.xc ALDA lfdft.so1 0.0 neb.climb 1 ord.aoresponse 0 lfdft.so2 0.0 save.coskf 0 adf.iqa.atomstodo {} ams.pesexploration.optimizer.method CG adf.qtaim.atomstodo {} constraints,all,n 0 reaxff.gcmc.nmctry 3000 band.fermisurface.enabled 0 qe.cpmd.cell_temp_freq 1 restraints,bytask,init {restraints,sumdifdist,+,n 0 restraints,wall,halfwidth 1.0 restraints,sumdifdist,-,n 0 restraints.yes 0 restraints,angle,n 0 restraints,dihedral,n 0 restraints,wall,height 100.0 restraints,wall 0 restraints,wall,show 1 restraints,wall,coord 0.0 restraints,seldistance,n 0 restraints,wall,axisindex 3 restraints,distance,n 0} dftb.scc.unrestricted 0 solvation.charged.5_corr 0 adf.sopert.gscorr 1 dftb.occupation.strategy Auto band.tails.bas 1e-06 solvation.csmrsp 1 band.dos.file {} scf.nsmear 0 oled-deposition.deposition.frequency 10000 print.fragsfo 0 band.basis.core Large ams.usesymmetry 1 ams.geometryoptimization.optimizelattice 0 adf.mbpt.ntime {} xlsx.lengthunit Angstrom adf.extendedpopan 0 negf.eta {} print.fragrot 0 adf.print.somatrix 0 reaxff.method {Molecular Dynamics} ams.pesscan.calcpropertiesatpespoints 0 excitation.ehighoccvirt {} Pdb::solventbox Sphere adf.gw.converge.homo 0.003 band.negf.alpha 1e-05 ams.gcmc.nonaccessiblevolume 0.0 hybrid.capping.option Fixed ams.neb.mol.final -1 fcf.spectrum.spcmax 9500.0 adf.restart.noorb 0 adf.iqa.enabled 0 ams.irc.restart.redoforward 0 oled-properties.embedding.metric Atoms fqqm.fqregion {} qe.stress 0 vasp.ldautype 2 ams.neb.images 8 xc.lda.1_lda VWN adf.gw.selfconsistency G0W0 qe.verbose 0 ams.tregime {} band.newresponse.eshift 0.0 ams.thermo.pressure 1.0 ams.irc.coordinatetype Cartesian neb.opti 1 ams.vibrationalanalysis.modetracking.toleranceforresidual 0.0005 band.solvation.surf Delley band.bandstructure.enabled 0 constraints,dihedral,n 0 ams.moleculardynamics.shake.all {} reaxff.restartfile {} allow.1_closeatoms 0 xc.model.tb-mbjefactor {} ams.geometryoptimization.method Auto adf.conceptualdft.domains.spacing 0.1 chain.file {} excitedgo.sing_grads {} cosmors.logp.ethoxyethane.water 0 dftb.properties.excitations.tddftb.lowest 10 band.solvationsm12.solv WATER vasp.sk1 0.0 dftb.properties.excitations.singleorbtrans.printlowest 10 band.atensor.enabled 0 dftb.kspace.symmetric.kinteg {} vasp.sk2 0.0 openbabel.forcefield UFF vasp.sk3 0.0 fqqm.enable 0 adf.hyperpol None oled-properties.numexcitations 1 Pdb::solventsize +6.0 dimqm.frequency 0 vasp.energycutoff 400.0 restart.selectfile { } xc.libxc {} band.bandstructure.energybelowfermi 10.0 qe.cpmd.ndega 0 neb.k 0.1 cosmors.solubility.file.nring {} qe.forces 0 linearscaling.2_epsfit {} solvation.charged.4omega {} band.convergence.electronictemperature 0.0 band.propertiesatnuclei.rhodefscf 0 ams.moleculardynamics.barostat.pressure {} band.nmr.enabled 0 constraints,sumdifdist,-,n 0 band.newresponsekspace.eta 1e-05 ams.neb.reoptimizeends 0 cpl.fc 1 xc.model.tb-mbjcfactor {} nmr.atoms {} adf.gw.selfenergy GW ams.normalmodes.displacements Cartesian linearscaling.hf_fit {} cosmors.solubility.hexane 0 adf.cdft.initialmultipliers {} runscript.unlocked 1 ams.pesexploration.structurecomparison.indistinguishableatoms 1 ams.moleculardynamics.trajectory.writecharges 1 adf.cdft.constraints {} fcf.spectrum.spcmin -500.0 mlpotential.showoutput 0 ams.pesexploration.structurecomparison.energydifference 0.01 dimqm.forcefield 0 acereaction.digressionfactor 4 ams.raman.lifetime 0.0 ams.moleculardynamics.replicaexchange.temperatures {} dftb.properties.fragments.transferintegrals 0 ams.neb.skewness 1.0 qe.cpmd.converge.ke {} xc.model.tb-mbjbfactor {} response.ebndtl 0.001 ams.neb.interpolateinternal 1 negf.leadright.x 8.0 ams.pregime {} ord.fitaoderiv 0 excitation.ehighocc {} scrf.step1 1.0 reaxff.tdamp1 100.0 scrf.step2 0.15 adf.occupations.optimizespin {} scrf.step3 {} band.effectivemass.numabove 1 reaxff.niter 40000 conformers.uff 1 magnetic.giao 0 solvation.method None qe.cpmd.ion_temp_freq 1 dftb.properties.excitations.singleorbtrans.filter.osmin {} band.gridbasedaim.enabled 0 reaxff.gcmc.iensmb μVT adf.etsnocv.rhokmin 0.01 adf.poltddft.irrep {} dftb.periodic.effectivemass.numabove 1 xc.model.tb-mbjafactor {} band.propertiesatnuclei.rhodeffit 0 band.xc.dfthalf.enabled 0 qe.bzstruct.enabled 0 ams.moleculardynamics.trajectory.writebonds 1} 1,type MAIN descriptions {1 2}} + +Hybrid +{1,capping 1 1,charge 0.0 1,desc {} 1,desclabel None 1,factor 1.0 1,region 1 1,regionlabel All autoadded {} mm,desclabel None qm,desclabel None qm,region {} terms 1} + +Fde +{fderegs {} freezelabel Nothing} + +TRegime +{regimes {}} + +VRegime +{NumberOfLists 0} + +ERegime +{NumberOfLists 0} + +AtomDetails::Show +{radius 1 type 1 mass 1 lonepairs 1 conn 1 x 0 znuc 0 z 1 epsu 0 fftype 0 ffcharge 0 sigmau 0 color 1 pdbname 0} + +VTKShowBondsToHidden +0 + diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.err b/test/fixtures/chloromethane_sn2_ts/ts sn2.err new file mode 100644 index 00000000..2c18f7d8 --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.err @@ -0,0 +1 @@ +NORMAL TERMINATION diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.logfile b/test/fixtures/chloromethane_sn2_ts/ts sn2.logfile new file mode 100644 index 00000000..3f15a39e --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.logfile @@ -0,0 +1,416 @@ + <13:30:16> AMS 2022.103 RunTime: Oct09-2023 13:30:16 ShM Nodes: 1 Procs: 4 + <13:30:17> ADF 2022.103 RunTime: Oct09-2023 13:30:17 ShM Nodes: 1 Procs: 4 + <13:30:17> *** (NO TITLE) *** + <13:30:17> Atom coordinates do not satisfy full symmetry (probably due to orientation). + <13:30:17> Symmetry detected: D(3H) + <13:30:17> Iteration 1 + <13:30:17> DIRAC 2022.103 RunTime: Oct09-2023 13:30:17 ShM Nodes: 1 Procs: 1 + <13:30:17> Carbon (DZ, 1s frozen) + <13:30:17> Net Charge: 0 (Nuclei minus Electrons) + <13:30:17> Symmetry : ATOM + <13:30:17> Coordinates + <13:30:17> Atom X Y Z (Angstrom) + <13:30:17> 1.C 0.000000 0.000000 0.000000 + <13:30:17> >>>> CORORT + <13:30:17> >>>> CLSMAT + <13:30:17> >>>> ORTHON + <13:30:17> >>>> GENPT + <13:30:17> Block Length= 68 + <13:30:17> >>>> PTBAS + <13:30:17> >>>> CYCLE + <13:30:17> |Error| MaxErr Wt(A-DIIS) + <13:30:17> 1 0.00000000 0.00000000 + <13:30:18> 2 0.96064530 0.85132506 + <13:30:18> 3 0.70148959 0.61101908 100.0 + <13:30:18> 4 0.24621428 0.20460562 100.0 + <13:30:18> 5 0.19759987 0.16578230 100.0 + <13:30:18> 6 0.02764157 0.02297971 22.2 + <13:30:18> 7 0.00500151 0.00417208 3.2 + <13:30:18> 8 0.00014615 0.00012267 0.0 + <13:30:18> 9 0.00000136 0.00000113 0.0 + <13:30:18> 10 0.00000001 0.00000001 0.0 + <13:30:18> SCF converged + <13:30:18> 11 0.00000000 0.00000000 0.0 + <13:30:18> >>>> POPAN + <13:30:18> >>>> DEBYE + <13:30:18> DIRAC 2022.103 RunTime: Oct09-2023 13:30:18 ShM Nodes: 1 Procs: 1 + <13:30:18> Chlorine (DZ, 2p frozen) + <13:30:18> Net Charge: 0 (Nuclei minus Electrons) + <13:30:18> Symmetry : ATOM + <13:30:18> Coordinates + <13:30:18> Atom X Y Z (Angstrom) + <13:30:18> 1.Cl 0.000000 0.000000 0.000000 + <13:30:18> >>>> CORORT + <13:30:18> >>>> CLSMAT + <13:30:18> >>>> ORTHON + <13:30:18> >>>> GENPT + <13:30:18> Block Length= 85 + <13:30:18> >>>> PTBAS + <13:30:18> >>>> CYCLE + <13:30:18> |Error| MaxErr Wt(A-DIIS) + <13:30:18> 1 0.00000000 0.00000000 + <13:30:18> 2 1.60494635 1.10874656 + <13:30:18> 3 1.53148865 0.93612734 100.0 + <13:30:18> 4 0.36552077 0.20022827 100.0 + <13:30:18> 5 0.35570401 0.20102234 100.0 + <13:30:18> 6 0.01506835 0.00805105 7.1 + <13:30:18> 7 0.00115759 0.00066842 0.0 + <13:30:18> 8 0.00001416 0.00000784 0.0 + <13:30:18> 9 0.00000012 0.00000007 0.0 + <13:30:18> 10 0.00000000 0.00000000 0.0 + <13:30:18> SCF converged + <13:30:18> 11 0.00000000 0.00000000 0.0 + <13:30:18> >>>> POPAN + <13:30:18> >>>> DEBYE + <13:30:19> DIRAC 2022.103 RunTime: Oct09-2023 13:30:19 ShM Nodes: 1 Procs: 1 + <13:30:19> Hydrogen (DZ) + <13:30:19> Net Charge: 0 (Nuclei minus Electrons) + <13:30:19> Symmetry : ATOM + <13:30:19> Coordinates + <13:30:19> Atom X Y Z (Angstrom) + <13:30:19> 1.H 0.000000 0.000000 0.000000 + <13:30:19> >>>> CORORT + <13:30:19> >>>> CLSMAT + <13:30:19> >>>> ORTHON + <13:30:19> >>>> GENPT + <13:30:19> Block Length= 64 + <13:30:19> >>>> PTBAS + <13:30:19> >>>> CYCLE + <13:30:19> |Error| MaxErr Wt(A-DIIS) + <13:30:19> 1 0.00000000 0.00000000 + <13:30:19> 2 0.04821251 0.04821251 + <13:30:19> 3 0.00844499 0.00844499 100.0 + <13:30:19> 4 0.00142361 0.00142361 0.4 + <13:30:19> 5 0.00000254 0.00000254 0.0 + <13:30:19> 6 0.00000000 0.00000000 0.0 + <13:30:19> SCF converged + <13:30:19> 7 0.00000000 0.00000000 0.0 + <13:30:19> >>>> POPAN + <13:30:19> >>>> DEBYE + <13:30:19> *** GO1_GOStep1 *** + <13:30:19> >>>> FRAGM + <13:30:19> Coordinates + <13:30:19> Atom X Y Z (Angstrom) + <13:30:19> 1.C 0.000000 0.000000 0.000000 + <13:30:19> 2.Cl 2.400000 0.000000 0.000000 + <13:30:19> 3.H 0.000000 0.905408 0.522738 + <13:30:19> 4.H 0.000000 -0.905408 0.522738 + <13:30:19> 5.H 0.000000 0.000000 -1.045476 + <13:30:19> 6.Cl -2.400000 0.000000 0.000000 + <13:30:19> >>>> CORORT + <13:30:19> >>>> CLSMAT + <13:30:19> >>>> ORTHON + <13:30:19> >>>> GENPT + <13:30:19> Block Length= 128 + <13:30:19> >>>> PTBAS + <13:30:19> >>>> CYCLE + <13:30:19> |Error| MaxErr Wt(A-DIIS) + <13:30:19> 1 0.80487716 0.24197938 + <13:30:20> 2 0.67549937 0.23015412 100.0 + <13:30:20> 3 0.91770281 0.31867342 100.0 + <13:30:20> 4 0.17242277 0.04570478 45.2 + <13:30:20> 5 0.10451341 0.03026319 29.6 + <13:30:20> 6 0.01292267 0.00440591 3.4 + <13:30:20> 7 0.00098823 0.00032474 0.0 + <13:30:20> 8 0.00007230 0.00003212 0.0 + <13:30:20> 9 0.00000709 0.00000277 0.0 + <13:30:20> 10 0.00000159 0.00000051 0.0 + <13:30:20> SCF converged + <13:30:20> 11 0.00000013 0.00000005 0.0 + <13:30:20> >>>> TOTEN + <13:30:20> >>>> POPAN + <13:30:20> >>>> DEBYE + <13:30:20> >>>> ENGRAD + <13:30:20> current energy -0.98554073 Hartree + <13:30:20> energy change -0.98554073 0.00006000 F + <13:30:20> constrained gradient max 0.05906087 0.00100000 F + <13:30:20> constrained gradient rms 0.02430904 0.00066667 F + <13:30:20> gradient max 0.05906087 + <13:30:20> gradient rms 0.02430904 + <13:30:20> cart. step max 0.03003701 0.01000000 F + <13:30:20> cart. step rms 0.01274614 0.00666667 F + <13:30:20> Iteration 2 + <13:30:21> *** GO1_GOStep2 *** + <13:30:21> >>>> FRAGM + <13:30:21> Coordinates + <13:30:21> Atom X Y Z (Angstrom) + <13:30:21> 1.C 0.000000 -0.000000 0.000000 + <13:30:21> 2.Cl 2.389567 0.000000 -0.000000 + <13:30:21> 3.H 0.000000 0.931421 0.537756 + <13:30:21> 4.H 0.000000 -0.931421 0.537756 + <13:30:21> 5.H 0.000000 0.000000 -1.075513 + <13:30:21> 6.Cl -2.389567 0.000000 -0.000000 + <13:30:21> >>>> CORORT + <13:30:21> >>>> CLSMAT + <13:30:21> >>>> ORTHON + <13:30:21> >>>> GENPT + <13:30:21> Block Length= 128 + <13:30:21> >>>> PTBAS + <13:30:21> >>>> CYCLE + <13:30:21> using orbital data from restart file + <13:30:21> |Error| MaxErr Wt(A-DIIS) + <13:30:21> 1 0.02513182 0.00821633 + <13:30:21> 2 0.02151695 0.00922090 100.0 + <13:30:21> 3 0.05543116 0.01842144 100.0 + <13:30:21> 4 0.01267432 0.00454783 3.6 + <13:30:21> 5 0.00105116 0.00034273 0.0 + <13:30:21> 6 0.00008127 0.00002356 0.0 + <13:30:21> 7 0.00000180 0.00000061 0.0 + <13:30:21> SCF converged + <13:30:21> 8 0.00000009 0.00000003 0.0 + <13:30:21> >>>> TOTEN + <13:30:21> >>>> POPAN + <13:30:22> >>>> DEBYE + <13:30:22> >>>> ENGRAD + <13:30:22> current energy -0.98892792 Hartree + <13:30:22> energy change -0.00338718 0.00006000 F + <13:30:22> constrained gradient max 0.01425798 0.00100000 F + <13:30:22> constrained gradient rms 0.00621416 0.00066667 F + <13:30:22> gradient max 0.01425798 + <13:30:22> gradient rms 0.00621416 + <13:30:22> cart. step max 0.01030788 0.01000000 F + <13:30:22> cart. step rms 0.00459999 0.00666667 T + <13:30:22> Iteration 3 + <13:30:22> *** GO1_GOStep3 *** + <13:30:22> >>>> FRAGM + <13:30:22> Coordinates + <13:30:22> Atom X Y Z (Angstrom) + <13:30:22> 1.C 0.000000 -0.000000 0.000000 + <13:30:22> 2.Cl 2.383994 0.000000 -0.000000 + <13:30:22> 3.H 0.000000 0.940348 0.542910 + <13:30:22> 4.H 0.000000 -0.940348 0.542910 + <13:30:22> 5.H 0.000000 0.000000 -1.085820 + <13:30:22> 6.Cl -2.383994 0.000000 -0.000000 + <13:30:22> >>>> CORORT + <13:30:22> >>>> CLSMAT + <13:30:22> >>>> ORTHON + <13:30:22> >>>> GENPT + <13:30:22> Block Length= 128 + <13:30:22> >>>> PTBAS + <13:30:22> >>>> CYCLE + <13:30:22> using orbital data from restart file + <13:30:22> |Error| MaxErr Wt(A-DIIS) + <13:30:22> 1 0.00872882 0.00267329 + <13:30:22> 2 0.00789389 0.00327374 100.0 + <13:30:22> 3 0.02034375 0.00670900 100.0 + <13:30:23> 4 0.00474971 0.00165929 0.7 + <13:30:23> 5 0.00046520 0.00014249 0.0 + <13:30:23> 6 0.00002711 0.00000774 0.0 + <13:30:23> 7 0.00000065 0.00000025 0.0 + <13:30:23> SCF converged + <13:30:23> 8 0.00000003 0.00000001 0.0 + <13:30:23> >>>> TOTEN + <13:30:23> >>>> POPAN + <13:30:23> >>>> DEBYE + <13:30:23> >>>> ENGRAD + <13:30:23> current energy -0.98920858 Hartree + <13:30:23> energy change -0.00028066 0.00006000 F + <13:30:23> constrained gradient max 0.00515851 0.00100000 F + <13:30:23> constrained gradient rms 0.00173267 0.00066667 F + <13:30:23> gradient max 0.00515851 + <13:30:23> gradient rms 0.00173267 + <13:30:23> cart. step max 0.00301762 0.01000000 T + <13:30:23> cart. step rms 0.00119619 0.00666667 T + <13:30:23> Iteration 4 + <13:30:23> *** GO1_GOStep4 *** + <13:30:23> >>>> FRAGM + <13:30:24> Coordinates + <13:30:24> Atom X Y Z (Angstrom) + <13:30:24> 1.C 0.000000 -0.000000 0.000000 + <13:30:24> 2.Cl 2.380976 0.000000 -0.000000 + <13:30:24> 3.H 0.000000 0.941721 0.543703 + <13:30:24> 4.H 0.000000 -0.941721 0.543703 + <13:30:24> 5.H 0.000000 0.000000 -1.087406 + <13:30:24> 6.Cl -2.380976 0.000000 -0.000000 + <13:30:24> >>>> CORORT + <13:30:24> >>>> CLSMAT + <13:30:24> >>>> ORTHON + <13:30:24> >>>> GENPT + <13:30:24> Block Length= 128 + <13:30:24> >>>> PTBAS + <13:30:24> >>>> CYCLE + <13:30:24> using orbital data from restart file + <13:30:24> |Error| MaxErr Wt(A-DIIS) + <13:30:24> 1 0.00190059 0.00060496 + <13:30:24> 2 0.00181946 0.00066148 100.0 + <13:30:24> 3 0.00444532 0.00142453 100.0 + <13:30:24> 4 0.00107490 0.00035675 0.0 + <13:30:24> 5 0.00011729 0.00004176 0.0 + <13:30:24> 6 0.00000585 0.00000232 0.0 + <13:30:24> 7 0.00000039 0.00000014 0.0 + <13:30:24> SCF converged + <13:30:24> 8 0.00000015 0.00000005 0.0 + <13:30:24> >>>> TOTEN + <13:30:24> >>>> POPAN + <13:30:24> >>>> DEBYE + <13:30:24> >>>> ENGRAD + <13:30:24> current energy -0.98923294 Hartree + <13:30:24> energy change -0.00002437 0.00006000 T + <13:30:24> constrained gradient max 0.00448908 0.00100000 F + <13:30:24> constrained gradient rms 0.00162432 0.00066667 F + <13:30:24> gradient max 0.00448908 + <13:30:24> gradient rms 0.00162432 + <13:30:24> cart. step max 0.01275664 0.01000000 F + <13:30:24> cart. step rms 0.00425567 0.00666667 T + <13:30:24> Iteration 5 + <13:30:25> *** GO1_GOStep5 *** + <13:30:25> >>>> FRAGM + <13:30:25> Coordinates + <13:30:25> Atom X Y Z (Angstrom) + <13:30:25> 1.C 0.000000 -0.000000 0.000000 + <13:30:25> 2.Cl 2.368220 0.000000 -0.000000 + <13:30:25> 3.H 0.000000 0.942085 0.543913 + <13:30:25> 4.H 0.000000 -0.942085 0.543913 + <13:30:25> 5.H 0.000000 0.000000 -1.087826 + <13:30:25> 6.Cl -2.368220 0.000000 -0.000000 + <13:30:25> >>>> CORORT + <13:30:25> >>>> CLSMAT + <13:30:25> >>>> ORTHON + <13:30:25> >>>> GENPT + <13:30:25> Block Length= 128 + <13:30:25> >>>> PTBAS + <13:30:25> >>>> CYCLE + <13:30:25> using orbital data from restart file + <13:30:25> |Error| MaxErr Wt(A-DIIS) + <13:30:25> 1 0.00533082 0.00187826 + <13:30:25> 2 0.00415264 0.00142780 100.0 + <13:30:25> 3 0.00180429 0.00056153 100.0 + <13:30:25> 4 0.00302984 0.00104080 100.0 + <13:30:25> 5 0.00054576 0.00019105 0.0 + <13:30:25> 6 0.00000770 0.00000326 0.0 + <13:30:25> 7 0.00000312 0.00000135 0.0 + <13:30:25> 8 0.00000124 0.00000040 0.0 + <13:30:25> SCF converged + <13:30:26> 9 0.00000018 0.00000006 0.0 + <13:30:26> >>>> TOTEN + <13:30:26> >>>> POPAN + <13:30:26> >>>> DEBYE + <13:30:26> >>>> ENGRAD + <13:30:26> current energy -0.98930675 Hartree + <13:30:26> energy change -0.00007380 0.00006000 F + <13:30:26> constrained gradient max 0.00224492 0.00100000 F + <13:30:26> constrained gradient rms 0.00107696 0.00066667 F + <13:30:26> gradient max 0.00224492 + <13:30:26> gradient rms 0.00107696 + <13:30:26> cart. step max 0.00782246 0.01000000 T + <13:30:26> cart. step rms 0.00267839 0.00666667 T + <13:30:26> Iteration 6 + <13:30:26> *** GO1_GOStep6 *** + <13:30:26> >>>> FRAGM + <13:30:26> Coordinates + <13:30:26> Atom X Y Z (Angstrom) + <13:30:26> 1.C 0.000000 -0.000000 0.000000 + <13:30:26> 2.Cl 2.360397 0.000000 -0.000000 + <13:30:26> 3.H 0.000000 0.940787 0.543163 + <13:30:26> 4.H 0.000000 -0.940787 0.543163 + <13:30:26> 5.H 0.000000 0.000000 -1.086327 + <13:30:26> 6.Cl -2.360397 0.000000 -0.000000 + <13:30:26> >>>> CORORT + <13:30:26> >>>> CLSMAT + <13:30:26> >>>> ORTHON + <13:30:26> >>>> GENPT + <13:30:26> Block Length= 128 + <13:30:26> >>>> PTBAS + <13:30:26> >>>> CYCLE + <13:30:27> using orbital data from restart file + <13:30:27> |Error| MaxErr Wt(A-DIIS) + <13:30:27> 1 0.00324822 0.00096872 + <13:30:27> 2 0.00187902 0.00066045 100.0 + <13:30:27> 3 0.00096951 0.00031950 100.0 + <13:30:27> 4 0.00123104 0.00041734 0.0 + <13:30:27> 5 0.00006110 0.00001800 0.0 + <13:30:27> 6 0.00000731 0.00000294 0.0 + <13:30:27> 7 0.00000029 0.00000014 0.0 + <13:30:27> SCF converged + <13:30:27> 8 0.00000005 0.00000002 0.0 + <13:30:27> >>>> TOTEN + <13:30:27> >>>> POPAN + <13:30:27> >>>> DEBYE + <13:30:27> >>>> ENGRAD + <13:30:27> current energy -0.98932600 Hartree + <13:30:27> energy change -0.00001926 0.00006000 T + <13:30:27> constrained gradient max 0.00043052 0.00100000 T + <13:30:27> constrained gradient rms 0.00017665 0.00066667 T + <13:30:27> gradient max 0.00043052 + <13:30:27> gradient rms 0.00017665 + <13:30:27> cart. step max 0.00028467 0.01000000 T + <13:30:27> cart. step rms 0.00012362 0.00666667 T + <13:30:27> Geometry optimization converged + <13:30:28> *** adf *** + <13:30:28> Net Charge: -1 (Nuclei minus Electrons) + <13:30:28> Symmetry : NOSYM + <13:30:28> >>>> FRAGM + <13:30:28> Coordinates + <13:30:28> Atom X Y Z (Angstrom) + <13:30:28> 1.C 0.000000 -0.000000 0.000000 + <13:30:28> 2.Cl 2.360397 0.000000 -0.000000 + <13:30:28> 3.H 0.000000 0.940787 0.543163 + <13:30:28> 4.H 0.000000 -0.940787 0.543163 + <13:30:28> 5.H 0.000000 0.000000 -1.086327 + <13:30:28> 6.Cl -2.360397 0.000000 -0.000000 + <13:30:28> >>>> CORORT + <13:30:28> >>>> CLSMAT + <13:30:28> >>>> ORTHON + <13:30:28> >>>> GENPT + <13:30:28> Block Length= 128 + <13:30:28> >>>> PTBAS + <13:30:28> >>>> CYCLE + <13:30:28> using orbital data from restart file + <13:30:28> |Error| MaxErr Wt(A-DIIS) + <13:30:28> 1 0.00000005 0.00000002 + <13:30:28> 2 0.00000013 0.00000005 100.0 + <13:30:28> SCF converged + <13:30:28> 3 0.00000034 0.00000012 100.0 + <13:30:28> >>>> TOTEN + <13:30:28> >>>> POPAN + <13:30:28> >>>> DEBYE + <13:30:28> >>>> AMETS + <13:30:28> Bond Energy -0.98932600 a.u. + <13:30:28> Bond Energy -26.92093033 eV + <13:30:28> Bond Energy -620.81 kcal/mol + <13:30:28> >>>> POPUL + <13:30:28> >>>> ENGRAD + <13:30:29> >>>> ENHESS + <13:30:29> === NUCLEUS: 1 + <13:30:30> === NUCLEUS: 2 + <13:30:31> === NUCLEUS: 3 + <13:30:33> === NUCLEUS: 4 + <13:30:34> === NUCLEUS: 5 + <13:30:36> === NUCLEUS: 6 + <13:30:37> >>>> CALC_HESS_PMAT + <13:30:37> >>>> CALC_HESS_WMAT + <13:30:38> Scanning mode: 7 + <13:30:38> *** SCANMODE_forward_adf_ScanMode_7 *** + <13:30:38> >>>> FRAGM + <13:30:38> Coordinates + <13:30:38> Atom X Y Z (Angstrom) + <13:30:38> 1.C 0.000513 0.000000 -0.000000 + <13:30:38> 2.Cl 2.360310 -0.000000 -0.000000 + <13:30:38> 3.H -0.000024 0.940787 0.543163 + <13:30:38> 4.H -0.000024 -0.940787 0.543163 + <13:30:38> 5.H -0.000022 0.000000 -1.086327 + <13:30:38> 6.Cl -2.360484 -0.000000 0.000000 + <13:30:38> >>>> CORORT + <13:30:38> >>>> CLSMAT + <13:30:38> >>>> ORTHON + <13:30:38> >>>> GENPT + <13:30:38> Block Length= 128 + <13:30:38> >>>> PTBAS + <13:30:38> >>>> CYCLE + <13:30:38> using orbital data from restart file + <13:30:38> |Error| MaxErr Wt(A-DIIS) + <13:30:38> 1 0.00041252 0.00013808 + <13:30:38> 2 0.00068431 0.00023014 100.0 + <13:30:39> 3 0.00038130 0.00012355 100.0 + <13:30:39> 4 0.00025716 0.00008294 0.0 + <13:30:39> 5 0.00000184 0.00000066 0.0 + <13:30:39> SCF converged + <13:30:39> 6 0.00000010 0.00000004 0.0 + <13:30:39> >>>> TOTEN + <13:30:39> >>>> POPAN + <13:30:39> >>>> DEBYE + <13:30:39> >>>> ENGRAD + <13:30:40> PES point character: Geometry corresponds to a transition state. + <13:30:40> Transition state search successful! + <13:30:40> NORMAL TERMINATION +Job ts sn2 has finished diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.out b/test/fixtures/chloromethane_sn2_ts/ts sn2.out new file mode 100644 index 00000000..e7557815 --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.out @@ -0,0 +1,2780 @@ + + + Parallel Execution: Process Information + ============================================================================== + Rank Node Name NodeID MyNodeRank NodeMaster + 0 MW-032209.clients.vu.nl 0 0 0 + 1 MW-032209.clients.vu.nl 0 1 -1 + 2 MW-032209.clients.vu.nl 0 2 -1 + 3 MW-032209.clients.vu.nl 0 3 -1 + ============================================================================== + + +May use up to 11718MB of RAM as shared memory on node 0 + + ******************************************************************************* + * * + * -------------------------------- * + * Amsterdam Modeling Suite (AMS) 2022.103 * + * -------------------------------- * + * r104886 2022-06-17 * + * * + * * + * ================= * + * | | * + * | A M S | * + * | | * + * ================= * + * * + * * + * Online information and documentation: https://www.scm.com/support/ * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using AMS results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of AMS, https://www.scm.com/license-terms/ * + * * + ********************** x86_64_darwin_intel / openmpi ************************ + + Licensed to: Prof Visscher, Prof Bickelhaupt, Prof Fonseca Guerra / Vrije Universiteit, Theoretische Chemie / Amsterdam / NETHERLANDS 2023-10-02 14:04:27 + SCM User ID: u21794 + + AMS 2022.103 RunTime: Oct09-2023 13:30:16 ShM Nodes: 1 Procs: 4 + + AMS jobname: ams + AMS jobid : 1517504222 + + Start directory: /Users/yumanhordijk/Koen/temporary_going_to_delete/tmp.yumanhordijk.86252.0.noindex/ + Results directory: /Users/yumanhordijk/Koen/temporary_going_to_delete/ts sn2.results/ + Scratch directory: /tmp/amstmp_ams_kid0.1517504222/ + + + Communication costs MPI_COMM_WORLD: 1.311 usec per message, 0.0064 usec per 8-byte item + Communication costs for intra-node: 1.294 usec per message, 0.0069 usec per 8-byte item + + RNG seed: -1564767617 823170635 -833780774 -483038344 -813906161 -1426495413 -885882179 73000680 + + + + ************************************************************************ + * ADF 2022.103 RunTime: Oct09-2023 13:30:17 ShM Nodes: 1 Procs: 4 * + ************************************************************************ + + ***************************** + * TRANSITION STATE SEARCH * + ***************************** + +Optimization Method Quasi Newton +Optimization Coordinates Delocalized Coordinates +Optimize lattice F + + ------------------------------------------------------ + Convergence criteria (Hartree,Angstrom) + ------------------------------------------------------ + Maximum gradient 0.001000000000 + Maximum rms gradient 0.000666666667 + Maximum step allowed 0.010000000000 + Maximum rms step allowed 0.006666666667 + Maximum energy change allowe 0.000060000000 + Maximum stress energy allowe 0.000500000000 + +Initial model Hessian Automatic Hessian + +------------------------------------ +Quasi-Newton Optimizer Parameters +------------------------------------ +Hessian Update Method Bofill +Maximum number of steps 250 +First GDIIS cycle 0 +Maximum GDIIS vectors 0 +Trust radius (bohr) 0.200000 +Trust radius varies F +Constraints converged at all steps T +Use projector T + + Rigid motions settings for: old optimizer + Atomic rotations (x,y,z): T T T + Atomic translations (x,y,z): T T T + Tolerance: 1.000000000000000E-006 + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 0.00000000 0.00000000 + 2 Cl 2.40000000 0.00000000 0.00000000 + 3 H 0.00000000 0.90540836 0.52273776 + 4 H 0.00000000 -0.90540836 0.52273776 + 5 H 0.00000000 0.00000000 -1.04547552 + 6 Cl -2.40000000 0.00000000 0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + +---------------- +ADF Engine Input +---------------- + + + + Title: *** (NO TITLE) *** + + WARNING: Atom coordinates do not satisfy full symmetry (probably due to orienta + tion). +Number of symmetry operators: 12 +Schoenflies symbol: D(3H) + Using automatic Hessian for delocalized coordinates. + *** GO1_GOStep1 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000000 0.000000 -0.000298 + 2 Cl 0.009278 0.000000 -0.000032 + 3 H 0.000000 -0.051151 -0.029408 + 4 H 0.000000 0.051151 -0.029408 + 5 H 0.000000 0.000000 0.059178 + 6 Cl -0.009278 -0.000000 -0.000032 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) TSRC Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.04547552 0.01695100 + 2 bnd 1 5 0 0 1.04547552 -0.03390203 + 3 bnd 1 4 0 0 1.04547552 0.01695103 + 4 bnd 1 2 0 0 2.40000000 -0.00000000 + 5 bnd 2 4 0 0 2.61782716 -0.06761874 + 6 bnd 2 3 0 0 2.61782716 -0.06761861 + 7 bnd 4 6 0 0 2.61782716 -0.06761874 + 8 bnd 2 5 0 0 2.61782716 0.13523736 + 9 bnd 1 6 0 0 2.40000000 -0.00000000 + 10 bnd 3 6 0 0 2.61782716 -0.06761861 + 11 bnd 5 6 0 0 2.61782716 0.13523736 + 12 ang 3 1 5 0 119.99999998 -0.07501676 + 13 ang 3 1 4 0 120.00000004 0.15003337 + 14 ang 3 1 2 0 90.00000000 -0.04106971 + 15 ang 3 1 6 0 90.00000000 -0.04106971 + 16 ang 5 1 4 0 119.99999998 -0.07501661 + 17 ang 5 1 2 0 90.00000000 0.08213949 + 18 ang 5 1 6 0 90.00000000 0.08213949 + 19 ang 4 1 2 0 90.00000000 -0.04106979 + 20 ang 4 1 6 0 90.00000000 -0.04106979 + 21 ang 4 2 3 0 40.46891496 0.04833195 + 22 ang 4 2 5 0 40.46891493 -0.02416595 + 23 ang 3 2 5 0 40.46891493 -0.02416600 + 24 ang 1 3 2 0 66.46134592 0.03137789 + 25 ang 1 3 6 0 66.46134592 0.03137789 + 26 ang 2 3 6 0 132.92269184 0.06275579 + 27 ang 1 4 2 0 66.46134592 0.03137796 + 28 ang 1 4 6 0 66.46134592 0.03137796 + 29 ang 2 4 6 0 132.92269184 0.06275591 + 30 ang 1 5 2 0 66.46134593 -0.06275585 + 31 ang 1 5 6 0 66.46134593 -0.06275585 + 32 ang 2 5 6 0 132.92269187 -0.12551170 + 33 ang 4 6 3 0 40.46891496 0.04833195 + 34 ang 4 6 5 0 40.46891493 -0.02416595 + 35 ang 3 6 5 0 40.46891493 -0.02416600 + 36 dih 5 1 3 2 270.00000000 -0.07113491 + 37 dih 5 1 3 6 90.00000000 0.07113491 + 38 dih 4 1 3 2 90.00000000 -0.07113491 + 39 dih 4 1 3 6 270.00000000 0.07113491 + 40 dih 2 1 3 6 180.00000000 0.14226982 + 41 dih 6 1 3 2 180.00000000 -0.14226982 + 42 dih 3 1 5 2 90.00000000 0.00000005 + 43 dih 3 1 5 6 270.00000000 -0.00000005 + 44 dih 4 1 5 2 270.00000000 0.00000005 + 45 dih 4 1 5 6 90.00000000 -0.00000005 + 46 dih 2 1 5 6 179.99999915 -0.00000009 + 47 dih 6 1 5 2 179.99999915 0.00000009 + 48 dih 3 1 4 2 270.00000000 0.07113486 + 49 dih 3 1 4 6 90.00000000 -0.07113486 + 50 dih 5 1 4 2 90.00000000 0.07113486 + 51 dih 5 1 4 6 270.00000000 -0.07113486 + 52 dih 2 1 4 6 180.00000000 -0.14226973 + 53 dih 6 1 4 2 180.00000000 0.14226973 + 54 dih 3 1 2 4 120.00000004 0.15003337 + 55 dih 3 1 2 5 240.00000002 0.07501676 + 56 dih 5 1 2 4 240.00000002 0.07501661 + 57 dih 5 1 2 3 119.99999998 -0.07501676 + 58 dih 4 1 2 3 239.99999996 -0.15003337 + 59 dih 4 1 2 5 119.99999998 -0.07501661 + 60 dih 1 2 4 6 0.00000000 -0.17811874 + 61 dih 3 2 4 1 32.20072747 -0.07621558 + 62 dih 3 2 4 6 32.20072747 -0.25433432 + 63 dih 5 2 4 1 -32.20072748 -0.01709111 + 64 dih 5 2 4 6 -32.20072748 -0.19520984 + 65 dih 1 2 3 6 0.00000000 0.17811885 + 66 dih 4 2 3 1 -32.20072747 0.07621555 + 67 dih 4 2 3 6 -32.20072747 0.25433440 + 68 dih 5 2 3 1 32.20072748 0.01709120 + 69 dih 5 2 3 6 32.20072748 0.19521005 + 70 dih 1 4 6 3 -32.20072747 0.07621558 + 71 dih 1 4 6 5 32.20072748 0.01709111 + 72 dih 2 4 6 1 0.00000000 0.17811874 + 73 dih 2 4 6 3 -32.20072747 0.25433432 + 74 dih 2 4 6 5 32.20072748 0.19520984 + 75 dih 1 2 5 6 0.00000191 -0.00000011 + 76 dih 4 2 5 1 32.20072750 0.05912439 + 77 dih 4 2 5 6 32.20072750 0.05912427 + 78 dih 3 2 5 1 -32.20072750 -0.05912445 + 79 dih 3 2 5 6 -32.20072750 -0.05912456 + 80 dih 3 1 6 4 239.99999996 -0.15003337 + 81 dih 3 1 6 5 119.99999998 -0.07501676 + 82 dih 5 1 6 4 119.99999998 -0.07501661 + 83 dih 5 1 6 3 240.00000002 0.07501676 + 84 dih 4 1 6 3 120.00000004 0.15003337 + 85 dih 4 1 6 5 240.00000002 0.07501661 + 86 dih 1 3 6 4 32.20072747 -0.07621555 + 87 dih 1 3 6 5 -32.20072748 -0.01709120 + 88 dih 2 3 6 4 32.20072747 -0.25433440 + 89 dih 2 3 6 1 0.00000000 -0.17811885 + 90 dih 2 3 6 5 -32.20072748 -0.19521005 + 91 dih 1 5 6 4 -32.20072750 -0.05912439 + 92 dih 1 5 6 3 32.20072750 0.05912445 + 93 dih 2 5 6 4 -32.20072750 -0.05912427 + 94 dih 2 5 6 1 0.00000191 0.00000011 + 95 dih 2 5 6 3 32.20072750 0.05912456 +Hessian eigenvector 1( 0.024) has overlap with TSRC: 0.10000E+01 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.11560E-15 +Hessian eigenvector 3( 0.038) has overlap with TSRC: 0.45438E-15 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.25475E-18 +Hessian eigenvector 5( 0.055) has overlap with TSRC: 0.74545E-16 +Hessian eigenvector 6( 0.113) has overlap with TSRC: 0.47273E-17 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.43079E-16 +Hessian eigenvector 8( 0.224) has overlap with TSRC: 0.14384E-22 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.20796E-16 +Hessian eigenvector 10( 0.310) has overlap with TSRC: 0.33441E-15 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.23066E-16 +Hessian eigenvector 12( 0.351) has overlap with TSRC: 0.18301E-22 +Hessian eigenvector 1 has the largest overlap with TSRC: 1.00000 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.04547552 0.01695100 + 2 bnd 1 5 0 0 1.04547552 -0.03390203 + 3 bnd 1 4 0 0 1.04547552 0.01695103 + 4 bnd 1 2 0 0 2.40000000 -0.00000000 + 5 bnd 2 4 0 0 2.61782716 -0.06761874 + 6 bnd 2 3 0 0 2.61782716 -0.06761861 + 7 bnd 4 6 0 0 2.61782716 -0.06761874 + 8 bnd 2 5 0 0 2.61782716 0.13523736 + 9 bnd 1 6 0 0 2.40000000 -0.00000000 + 10 bnd 3 6 0 0 2.61782716 -0.06761861 + 11 bnd 5 6 0 0 2.61782716 0.13523736 + 12 ang 3 1 5 0 119.99999998 -0.07501676 + 13 ang 3 1 4 0 120.00000004 0.15003337 + 14 ang 3 1 2 0 90.00000000 -0.04106971 + 15 ang 3 1 6 0 90.00000000 -0.04106971 + 16 ang 5 1 4 0 119.99999998 -0.07501661 + 17 ang 5 1 2 0 90.00000000 0.08213949 + 18 ang 5 1 6 0 90.00000000 0.08213949 + 19 ang 4 1 2 0 90.00000000 -0.04106979 + 20 ang 4 1 6 0 90.00000000 -0.04106979 + 21 ang 4 2 3 0 40.46891496 0.04833195 + 22 ang 4 2 5 0 40.46891493 -0.02416595 + 23 ang 3 2 5 0 40.46891493 -0.02416600 + 24 ang 1 3 2 0 66.46134592 0.03137789 + 25 ang 1 3 6 0 66.46134592 0.03137789 + 26 ang 2 3 6 0 132.92269184 0.06275579 + 27 ang 1 4 2 0 66.46134592 0.03137796 + 28 ang 1 4 6 0 66.46134592 0.03137796 + 29 ang 2 4 6 0 132.92269184 0.06275591 + 30 ang 1 5 2 0 66.46134593 -0.06275585 + 31 ang 1 5 6 0 66.46134593 -0.06275585 + 32 ang 2 5 6 0 132.92269187 -0.12551170 + 33 ang 4 6 3 0 40.46891496 0.04833195 + 34 ang 4 6 5 0 40.46891493 -0.02416595 + 35 ang 3 6 5 0 40.46891493 -0.02416600 + 36 dih 5 1 3 2 270.00000000 -0.07113491 + 37 dih 5 1 3 6 90.00000000 0.07113491 + 38 dih 4 1 3 2 90.00000000 -0.07113491 + 39 dih 4 1 3 6 270.00000000 0.07113491 + 40 dih 2 1 3 6 180.00000000 0.14226982 + 41 dih 6 1 3 2 180.00000000 -0.14226982 + 42 dih 3 1 5 2 90.00000000 0.00000005 + 43 dih 3 1 5 6 270.00000000 -0.00000005 + 44 dih 4 1 5 2 270.00000000 0.00000005 + 45 dih 4 1 5 6 90.00000000 -0.00000005 + 46 dih 2 1 5 6 179.99999915 -0.00000009 + 47 dih 6 1 5 2 179.99999915 0.00000009 + 48 dih 3 1 4 2 270.00000000 0.07113486 + 49 dih 3 1 4 6 90.00000000 -0.07113486 + 50 dih 5 1 4 2 90.00000000 0.07113486 + 51 dih 5 1 4 6 270.00000000 -0.07113486 + 52 dih 2 1 4 6 180.00000000 -0.14226973 + 53 dih 6 1 4 2 180.00000000 0.14226973 + 54 dih 3 1 2 4 120.00000004 0.15003337 + 55 dih 3 1 2 5 240.00000002 0.07501676 + 56 dih 5 1 2 4 240.00000002 0.07501661 + 57 dih 5 1 2 3 119.99999998 -0.07501676 + 58 dih 4 1 2 3 239.99999996 -0.15003337 + 59 dih 4 1 2 5 119.99999998 -0.07501661 + 60 dih 1 2 4 6 0.00000000 -0.17811874 + 61 dih 3 2 4 1 32.20072747 -0.07621558 + 62 dih 3 2 4 6 32.20072747 -0.25433432 + 63 dih 5 2 4 1 -32.20072748 -0.01709111 + 64 dih 5 2 4 6 -32.20072748 -0.19520984 + 65 dih 1 2 3 6 0.00000000 0.17811885 + 66 dih 4 2 3 1 -32.20072747 0.07621555 + 67 dih 4 2 3 6 -32.20072747 0.25433440 + 68 dih 5 2 3 1 32.20072748 0.01709120 + 69 dih 5 2 3 6 32.20072748 0.19521005 + 70 dih 1 4 6 3 -32.20072747 0.07621558 + 71 dih 1 4 6 5 32.20072748 0.01709111 + 72 dih 2 4 6 1 0.00000000 0.17811874 + 73 dih 2 4 6 3 -32.20072747 0.25433432 + 74 dih 2 4 6 5 32.20072748 0.19520984 + 75 dih 1 2 5 6 0.00000191 -0.00000011 + 76 dih 4 2 5 1 32.20072750 0.05912439 + 77 dih 4 2 5 6 32.20072750 0.05912427 + 78 dih 3 2 5 1 -32.20072750 -0.05912445 + 79 dih 3 2 5 6 -32.20072750 -0.05912456 + 80 dih 3 1 6 4 239.99999996 -0.15003337 + 81 dih 3 1 6 5 119.99999998 -0.07501676 + 82 dih 5 1 6 4 119.99999998 -0.07501661 + 83 dih 5 1 6 3 240.00000002 0.07501676 + 84 dih 4 1 6 3 120.00000004 0.15003337 + 85 dih 4 1 6 5 240.00000002 0.07501661 + 86 dih 1 3 6 4 32.20072747 -0.07621555 + 87 dih 1 3 6 5 -32.20072748 -0.01709120 + 88 dih 2 3 6 4 32.20072747 -0.25433440 + 89 dih 2 3 6 1 0.00000000 -0.17811885 + 90 dih 2 3 6 5 -32.20072748 -0.19521005 + 91 dih 1 5 6 4 -32.20072750 -0.05912439 + 92 dih 1 5 6 3 32.20072750 0.05912445 + 93 dih 2 5 6 4 -32.20072750 -0.05912427 + 94 dih 2 5 6 1 0.00000191 0.00000011 + 95 dih 2 5 6 3 32.20072750 0.05912456 + +---------------------------------------------------------------------- +Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -0.98554073 Hartree +energy change -0.98554073 0.00006000 F +constrained gradient max 0.05906087 0.00100000 F +constrained gradient rms 0.02430904 0.00066667 F +gradient max 0.05906087 +gradient rms 0.02430904 +cart. step max 0.03003701 0.01000000 F +cart. step rms 0.01274614 0.00666667 F + + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.38956719 0.00000000 -0.00000000 + 3 H 0.00000000 0.93142118 0.53775627 + 4 H 0.00000000 -0.93142118 0.53775627 + 5 H 0.00000000 0.00000000 -1.07551253 + 6 Cl -2.38956719 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + *** GO1_GOStep2 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000000 0.000000 -0.000285 + 2 Cl 0.006527 0.000000 -0.000030 + 3 H -0.000000 -0.012356 -0.007010 + 4 H -0.000000 0.012356 -0.007010 + 5 H 0.000000 0.000000 0.014364 + 6 Cl -0.006527 -0.000000 -0.000030 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( 0.024) has overlap with TSRC: 0.10000E+01 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.20887E-06 +Hessian eigenvector 3( 0.038) has overlap with TSRC: 0.31721E-14 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.13261E-15 +Hessian eigenvector 5( 0.055) has overlap with TSRC: 0.10346E-15 +Hessian eigenvector 6( 0.113) has overlap with TSRC: 0.52473E-16 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.34261E-16 +Hessian eigenvector 8( 0.211) has overlap with TSRC: 0.19692E-10 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.40080E-16 +Hessian eigenvector 10( 0.274) has overlap with TSRC: 0.21111E-10 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.65218E-15 +Hessian eigenvector 12( 0.310) has overlap with TSRC: 0.21690E-16 +Hessian eigenvector 1 has the largest overlap with TSRC: 1.00000 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.07551253 -0.01695099 + 2 bnd 1 5 0 0 1.07551253 0.03390203 + 3 bnd 1 4 0 0 1.07551253 -0.01695104 + 4 bnd 1 2 0 0 2.38956719 0.00000000 + 5 bnd 2 4 0 0 2.62045007 0.06761877 + 6 bnd 2 3 0 0 2.62045007 0.06761859 + 7 bnd 4 6 0 0 2.62045007 0.06761877 + 8 bnd 2 5 0 0 2.62045007 -0.13523736 + 9 bnd 1 6 0 0 2.38956719 0.00000000 + 10 bnd 3 6 0 0 2.62045007 0.06761859 + 11 bnd 5 6 0 0 2.62045007 -0.13523736 + 12 ang 3 1 5 0 119.99999998 0.07501679 + 13 ang 3 1 4 0 120.00000003 -0.15003337 + 14 ang 3 1 2 0 90.00000000 0.04106969 + 15 ang 3 1 6 0 90.00000000 0.04106969 + 16 ang 5 1 4 0 119.99999998 0.07501659 + 17 ang 5 1 2 0 90.00000000 -0.08213949 + 18 ang 5 1 6 0 90.00000000 -0.08213949 + 19 ang 4 1 2 0 90.00000000 0.04106980 + 20 ang 4 1 6 0 90.00000000 0.04106980 + 21 ang 4 2 3 0 41.64121991 -0.04833195 + 22 ang 4 2 5 0 41.64121989 0.02416594 + 23 ang 3 2 5 0 41.64121989 0.02416601 + 24 ang 1 3 2 0 65.76812135 -0.03137788 + 25 ang 1 3 6 0 65.76812135 -0.03137788 + 26 ang 2 3 6 0 131.53624270 -0.06275577 + 27 ang 1 4 2 0 65.76812135 -0.03137797 + 28 ang 1 4 6 0 65.76812135 -0.03137797 + 29 ang 2 4 6 0 131.53624270 -0.06275593 + 30 ang 1 5 2 0 65.76812136 0.06275585 + 31 ang 1 5 6 0 65.76812136 0.06275585 + 32 ang 2 5 6 0 131.53624272 0.12551170 + 33 ang 4 6 3 0 41.64121991 -0.04833195 + 34 ang 4 6 5 0 41.64121989 0.02416594 + 35 ang 3 6 5 0 41.64121989 0.02416601 + 36 dih 5 1 3 2 270.00000000 0.07113492 + 37 dih 5 1 3 6 90.00000000 -0.07113492 + 38 dih 4 1 3 2 90.00000000 0.07113492 + 39 dih 4 1 3 6 270.00000000 -0.07113492 + 40 dih 2 1 3 6 180.00000000 -0.14226984 + 41 dih 6 1 3 2 180.00000000 0.14226984 + 42 dih 3 1 5 2 90.00000000 -0.00000006 + 43 dih 3 1 5 6 270.00000000 0.00000006 + 44 dih 4 1 5 2 270.00000000 -0.00000006 + 45 dih 4 1 5 6 90.00000000 0.00000006 + 46 dih 2 1 5 6 180.00000000 0.00000013 + 47 dih 6 1 5 2 180.00000000 -0.00000013 + 48 dih 3 1 4 2 270.00000000 -0.07113486 + 49 dih 3 1 4 6 90.00000000 0.07113486 + 50 dih 5 1 4 2 90.00000000 -0.07113486 + 51 dih 5 1 4 6 270.00000000 0.07113486 + 52 dih 2 1 4 6 180.00000000 0.14226971 + 53 dih 6 1 4 2 180.00000000 -0.14226971 + 54 dih 3 1 2 4 120.00000003 -0.15003337 + 55 dih 3 1 2 5 240.00000002 -0.07501679 + 56 dih 5 1 2 4 240.00000002 -0.07501659 + 57 dih 5 1 2 3 119.99999998 0.07501679 + 58 dih 4 1 2 3 239.99999997 0.15003337 + 59 dih 4 1 2 5 119.99999998 0.07501659 + 60 dih 1 2 4 6 0.00000000 0.17811872 + 61 dih 3 2 4 1 32.33931398 0.07621559 + 62 dih 3 2 4 6 32.33931398 0.25433430 + 63 dih 5 2 4 1 -32.33931399 0.01709109 + 64 dih 5 2 4 6 -32.33931399 0.19520981 + 65 dih 1 2 3 6 0.00000000 -0.17811887 + 66 dih 4 2 3 1 -32.33931398 -0.07621555 + 67 dih 4 2 3 6 -32.33931398 -0.25433442 + 68 dih 5 2 3 1 32.33931399 -0.01709121 + 69 dih 5 2 3 6 32.33931399 -0.19521008 + 70 dih 1 4 6 3 -32.33931398 -0.07621559 + 71 dih 1 4 6 5 32.33931399 -0.01709109 + 72 dih 2 4 6 1 0.00000000 -0.17811872 + 73 dih 2 4 6 3 -32.33931398 -0.25433430 + 74 dih 2 4 6 5 32.33931399 -0.19520981 + 75 dih 1 2 5 6 0.00000000 0.00000016 + 76 dih 4 2 5 1 32.33931401 -0.05912437 + 77 dih 4 2 5 6 32.33931401 -0.05912422 + 78 dih 3 2 5 1 -32.33931401 0.05912446 + 79 dih 3 2 5 6 -32.33931401 0.05912461 + 80 dih 3 1 6 4 239.99999997 0.15003337 + 81 dih 3 1 6 5 119.99999998 0.07501679 + 82 dih 5 1 6 4 119.99999998 0.07501659 + 83 dih 5 1 6 3 240.00000002 -0.07501679 + 84 dih 4 1 6 3 120.00000003 -0.15003337 + 85 dih 4 1 6 5 240.00000002 -0.07501659 + 86 dih 1 3 6 4 32.33931398 0.07621555 + 87 dih 1 3 6 5 -32.33931399 0.01709121 + 88 dih 2 3 6 4 32.33931398 0.25433442 + 89 dih 2 3 6 1 0.00000000 0.17811887 + 90 dih 2 3 6 5 -32.33931399 0.19521008 + 91 dih 1 5 6 4 -32.33931401 0.05912437 + 92 dih 1 5 6 3 32.33931401 -0.05912446 + 93 dih 2 5 6 4 -32.33931401 0.05912422 + 94 dih 2 5 6 1 0.00000000 -0.00000016 + 95 dih 2 5 6 3 32.33931401 -0.05912461 + +---------------------------------------------------------------------- +Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -0.98892792 Hartree +energy change -0.00338718 0.00006000 F +constrained gradient max 0.01425798 0.00100000 F +constrained gradient rms 0.00621416 0.00066667 F +gradient max 0.01425798 +gradient rms 0.00621416 +cart. step max 0.01030788 0.01000000 F +cart. step rms 0.00459999 0.00666667 T + + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.38399398 0.00000000 -0.00000000 + 3 H 0.00000000 0.94034806 0.54291021 + 4 H 0.00000000 -0.94034806 0.54291021 + 5 H 0.00000000 0.00000000 -1.08582041 + 6 Cl -2.38399398 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + *** GO1_GOStep3 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000000 0.000000 -0.000286 + 2 Cl 0.005159 0.000000 -0.000029 + 3 H -0.000000 -0.000461 -0.000142 + 4 H -0.000000 0.000461 -0.000142 + 5 H -0.000000 -0.000000 0.000626 + 6 Cl -0.005159 -0.000000 -0.000029 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( 0.024) has overlap with TSRC: 0.10000E+01 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.40012E-07 +Hessian eigenvector 3( 0.038) has overlap with TSRC: 0.45412E-14 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.11632E-15 +Hessian eigenvector 5( 0.055) has overlap with TSRC: 0.73884E-17 +Hessian eigenvector 6( 0.113) has overlap with TSRC: 0.11175E-15 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.17630E-17 +Hessian eigenvector 8( 0.150) has overlap with TSRC: 0.23316E-10 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.29382E-16 +Hessian eigenvector 10( 0.282) has overlap with TSRC: 0.82787E-11 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.60408E-15 +Hessian eigenvector 12( 0.310) has overlap with TSRC: 0.22833E-17 +Hessian eigenvector 1 has the largest overlap with TSRC: 1.00000 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.08582041 -0.01695099 + 2 bnd 1 5 0 0 1.08582041 0.03390203 + 3 bnd 1 4 0 0 1.08582041 -0.01695104 + 4 bnd 1 2 0 0 2.38399398 0.00000000 + 5 bnd 2 4 0 0 2.61962464 0.06761876 + 6 bnd 2 3 0 0 2.61962464 0.06761859 + 7 bnd 4 6 0 0 2.61962464 0.06761876 + 8 bnd 2 5 0 0 2.61962464 -0.13523736 + 9 bnd 1 6 0 0 2.38399398 0.00000000 + 10 bnd 3 6 0 0 2.61962464 0.06761859 + 11 bnd 5 6 0 0 2.61962464 -0.13523736 + 12 ang 3 1 5 0 119.99999998 0.07501678 + 13 ang 3 1 4 0 120.00000003 -0.15003337 + 14 ang 3 1 2 0 90.00000000 0.04106969 + 15 ang 3 1 6 0 90.00000000 0.04106969 + 16 ang 5 1 4 0 119.99999998 0.07501659 + 17 ang 5 1 2 0 90.00000000 -0.08213949 + 18 ang 5 1 6 0 90.00000000 -0.08213949 + 19 ang 4 1 2 0 90.00000000 0.04106980 + 20 ang 4 1 6 0 90.00000000 0.04106980 + 21 ang 4 2 3 0 42.07303584 -0.04833195 + 22 ang 4 2 5 0 42.07303582 0.02416595 + 23 ang 3 2 5 0 42.07303582 0.02416601 + 24 ang 1 3 2 0 65.51250342 -0.03137789 + 25 ang 1 3 6 0 65.51250342 -0.03137789 + 26 ang 2 3 6 0 131.02500684 -0.06275577 + 27 ang 1 4 2 0 65.51250342 -0.03137796 + 28 ang 1 4 6 0 65.51250342 -0.03137796 + 29 ang 2 4 6 0 131.02500684 -0.06275593 + 30 ang 1 5 2 0 65.51250343 0.06275585 + 31 ang 1 5 6 0 65.51250343 0.06275585 + 32 ang 2 5 6 0 131.02500686 0.12551170 + 33 ang 4 6 3 0 42.07303584 -0.04833195 + 34 ang 4 6 5 0 42.07303582 0.02416595 + 35 ang 3 6 5 0 42.07303582 0.02416601 + 36 dih 5 1 3 2 270.00000000 0.07113492 + 37 dih 5 1 3 6 90.00000000 -0.07113492 + 38 dih 4 1 3 2 90.00000000 0.07113492 + 39 dih 4 1 3 6 270.00000000 -0.07113492 + 40 dih 2 1 3 6 180.00000000 -0.14226983 + 41 dih 6 1 3 2 180.00000000 0.14226983 + 42 dih 3 1 5 2 90.00000000 -0.00000006 + 43 dih 3 1 5 6 270.00000000 0.00000006 + 44 dih 4 1 5 2 270.00000000 -0.00000006 + 45 dih 4 1 5 6 90.00000000 0.00000006 + 46 dih 2 1 5 6 180.00000000 0.00000012 + 47 dih 6 1 5 2 180.00000000 -0.00000012 + 48 dih 3 1 4 2 270.00000000 -0.07113486 + 49 dih 3 1 4 6 90.00000000 0.07113486 + 50 dih 5 1 4 2 90.00000000 -0.07113486 + 51 dih 5 1 4 6 270.00000000 0.07113486 + 52 dih 2 1 4 6 180.00000000 0.14226971 + 53 dih 6 1 4 2 180.00000000 -0.14226971 + 54 dih 3 1 2 4 120.00000003 -0.15003337 + 55 dih 3 1 2 5 240.00000002 -0.07501678 + 56 dih 5 1 2 4 240.00000002 -0.07501659 + 57 dih 5 1 2 3 119.99999998 0.07501678 + 58 dih 4 1 2 3 239.99999997 0.15003337 + 59 dih 4 1 2 5 119.99999998 0.07501659 + 60 dih 1 2 4 6 0.00000000 0.17811872 + 61 dih 3 2 4 1 32.39164517 0.07621558 + 62 dih 3 2 4 6 32.39164517 0.25433430 + 63 dih 5 2 4 1 -32.39164519 0.01709110 + 64 dih 5 2 4 6 -32.39164519 0.19520981 + 65 dih 1 2 3 6 0.00000000 -0.17811887 + 66 dih 4 2 3 1 -32.39164517 -0.07621555 + 67 dih 4 2 3 6 -32.39164517 -0.25433442 + 68 dih 5 2 3 1 32.39164519 -0.01709121 + 69 dih 5 2 3 6 32.39164519 -0.19521008 + 70 dih 1 4 6 3 -32.39164517 -0.07621558 + 71 dih 1 4 6 5 32.39164519 -0.01709110 + 72 dih 2 4 6 1 0.00000000 -0.17811872 + 73 dih 2 4 6 3 -32.39164517 -0.25433430 + 74 dih 2 4 6 5 32.39164519 -0.19520981 + 75 dih 1 2 5 6 0.00000000 0.00000015 + 76 dih 4 2 5 1 32.39164520 -0.05912438 + 77 dih 4 2 5 6 32.39164520 -0.05912423 + 78 dih 3 2 5 1 -32.39164520 0.05912445 + 79 dih 3 2 5 6 -32.39164520 0.05912460 + 80 dih 3 1 6 4 239.99999997 0.15003337 + 81 dih 3 1 6 5 119.99999998 0.07501678 + 82 dih 5 1 6 4 119.99999998 0.07501659 + 83 dih 5 1 6 3 240.00000002 -0.07501678 + 84 dih 4 1 6 3 120.00000003 -0.15003337 + 85 dih 4 1 6 5 240.00000002 -0.07501659 + 86 dih 1 3 6 4 32.39164517 0.07621555 + 87 dih 1 3 6 5 -32.39164519 0.01709121 + 88 dih 2 3 6 4 32.39164517 0.25433442 + 89 dih 2 3 6 1 0.00000000 0.17811887 + 90 dih 2 3 6 5 -32.39164519 0.19521008 + 91 dih 1 5 6 4 -32.39164520 0.05912438 + 92 dih 1 5 6 3 32.39164520 -0.05912445 + 93 dih 2 5 6 4 -32.39164520 0.05912423 + 94 dih 2 5 6 1 0.00000000 -0.00000015 + 95 dih 2 5 6 3 32.39164520 -0.05912460 + +---------------------------------------------------------------------- +Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -0.98920858 Hartree +energy change -0.00028066 0.00006000 F +constrained gradient max 0.00515851 0.00100000 F +constrained gradient rms 0.00173267 0.00066667 F +gradient max 0.00515851 +gradient rms 0.00173267 +cart. step max 0.00301762 0.01000000 T +cart. step rms 0.00119619 0.00666667 T + + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.38097636 0.00000000 -0.00000000 + 3 H 0.00000000 0.94172135 0.54370307 + 4 H 0.00000000 -0.94172135 0.54370307 + 5 H 0.00000000 0.00000000 -1.08740615 + 6 Cl -2.38097636 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + *** GO1_GOStep4 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000000 0.000000 -0.000287 + 2 Cl 0.004489 0.000000 -0.000028 + 3 H -0.000000 0.001331 0.000894 + 4 H -0.000000 -0.001331 0.000894 + 5 H -0.000000 -0.000000 -0.001444 + 6 Cl -0.004489 -0.000000 -0.000028 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( 0.024) has overlap with TSRC: 0.10000E+01 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.60279E-06 +Hessian eigenvector 3( 0.027) has overlap with TSRC: 0.15960E-04 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.13874E-10 +Hessian eigenvector 5( 0.038) has overlap with TSRC: 0.27477E-15 +Hessian eigenvector 6( 0.055) has overlap with TSRC: 0.64054E-16 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.12038E-15 +Hessian eigenvector 8( 0.113) has overlap with TSRC: 0.78203E-16 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.51469E-17 +Hessian eigenvector 10( 0.273) has overlap with TSRC: 0.16992E-06 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.32484E-13 +Hessian eigenvector 12( 0.310) has overlap with TSRC: 0.50592E-16 +Hessian eigenvector 1 has the largest overlap with TSRC: 1.00000 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.08740615 -0.01695055 + 2 bnd 1 5 0 0 1.08740615 0.03390249 + 3 bnd 1 4 0 0 1.08740615 -0.01695055 + 4 bnd 1 2 0 0 2.38097636 -0.00000601 + 5 bnd 2 4 0 0 2.61753712 0.06761337 + 6 bnd 2 3 0 0 2.61753712 0.06761334 + 7 bnd 4 6 0 0 2.61753712 0.06761337 + 8 bnd 2 5 0 0 2.61753712 -0.13524268 + 9 bnd 1 6 0 0 2.38097636 -0.00000601 + 10 bnd 3 6 0 0 2.61753712 0.06761334 + 11 bnd 5 6 0 0 2.61753712 -0.13524268 + 12 ang 3 1 5 0 119.99999998 0.07501670 + 13 ang 3 1 4 0 120.00000003 -0.15003337 + 14 ang 3 1 2 0 90.00000000 0.04106974 + 15 ang 3 1 6 0 90.00000000 0.04106974 + 16 ang 5 1 4 0 119.99999998 0.07501667 + 17 ang 5 1 2 0 90.00000000 -0.08213949 + 18 ang 5 1 6 0 90.00000000 -0.08213949 + 19 ang 4 1 2 0 90.00000000 0.04106975 + 20 ang 4 1 6 0 90.00000000 0.04106975 + 21 ang 4 2 3 0 42.17261327 -0.04833099 + 22 ang 4 2 5 0 42.17261325 0.02416694 + 23 ang 3 2 5 0 42.17261325 0.02416695 + 24 ang 1 3 2 0 65.45353645 -0.03137849 + 25 ang 1 3 6 0 65.45353645 -0.03137849 + 26 ang 2 3 6 0 130.90707290 -0.06275698 + 27 ang 1 4 2 0 65.45353645 -0.03137850 + 28 ang 1 4 6 0 65.45353645 -0.03137850 + 29 ang 2 4 6 0 130.90707290 -0.06275701 + 30 ang 1 5 2 0 65.45353646 0.06275528 + 31 ang 1 5 6 0 65.45353646 0.06275528 + 32 ang 2 5 6 0 130.90707292 0.12551056 + 33 ang 4 6 3 0 42.17261327 -0.04833099 + 34 ang 4 6 5 0 42.17261325 0.02416694 + 35 ang 3 6 5 0 42.17261325 0.02416695 + 36 dih 5 1 3 2 270.00000000 0.07113489 + 37 dih 5 1 3 6 90.00000000 -0.07113489 + 38 dih 4 1 3 2 90.00000000 0.07113489 + 39 dih 4 1 3 6 270.00000000 -0.07113489 + 40 dih 2 1 3 6 179.99999852 -0.14226978 + 41 dih 6 1 3 2 180.00000148 0.14226978 + 42 dih 3 1 5 2 90.00000000 -0.00000001 + 43 dih 3 1 5 6 270.00000000 0.00000001 + 44 dih 4 1 5 2 270.00000000 -0.00000001 + 45 dih 4 1 5 6 90.00000000 0.00000001 + 46 dih 2 1 5 6 180.00000000 0.00000002 + 47 dih 6 1 5 2 180.00000000 -0.00000002 + 48 dih 3 1 4 2 270.00000000 -0.07113488 + 49 dih 3 1 4 6 90.00000000 0.07113488 + 50 dih 5 1 4 2 90.00000000 -0.07113488 + 51 dih 5 1 4 6 270.00000000 0.07113488 + 52 dih 2 1 4 6 180.00000148 0.14226976 + 53 dih 6 1 4 2 179.99999852 -0.14226976 + 54 dih 3 1 2 4 120.00000003 -0.15003337 + 55 dih 3 1 2 5 240.00000002 -0.07501670 + 56 dih 5 1 2 4 240.00000002 -0.07501667 + 57 dih 5 1 2 3 119.99999998 0.07501670 + 58 dih 4 1 2 3 239.99999997 0.15003337 + 59 dih 4 1 2 5 119.99999998 0.07501667 + 60 dih 1 2 4 6 0.00000000 0.17811878 + 61 dih 3 2 4 1 32.40381188 0.07621568 + 62 dih 3 2 4 6 32.40381188 0.25433446 + 63 dih 5 2 4 1 -32.40381190 0.01709103 + 64 dih 5 2 4 6 -32.40381190 0.19520981 + 65 dih 1 2 3 6 0.00000000 -0.17811881 + 66 dih 4 2 3 1 -32.40381188 -0.07621568 + 67 dih 4 2 3 6 -32.40381188 -0.25433448 + 68 dih 5 2 3 1 32.40381190 -0.01709105 + 69 dih 5 2 3 6 32.40381190 -0.19520986 + 70 dih 1 4 6 3 -32.40381188 -0.07621568 + 71 dih 1 4 6 5 32.40381190 -0.01709103 + 72 dih 2 4 6 1 0.00000000 -0.17811878 + 73 dih 2 4 6 3 -32.40381188 -0.25433446 + 74 dih 2 4 6 5 32.40381190 -0.19520981 + 75 dih 1 2 5 6 0.00000000 0.00000003 + 76 dih 4 2 5 1 32.40381192 -0.05912430 + 77 dih 4 2 5 6 32.40381192 -0.05912427 + 78 dih 3 2 5 1 -32.40381192 0.05912431 + 79 dih 3 2 5 6 -32.40381192 0.05912433 + 80 dih 3 1 6 4 239.99999997 0.15003337 + 81 dih 3 1 6 5 119.99999998 0.07501670 + 82 dih 5 1 6 4 119.99999998 0.07501667 + 83 dih 5 1 6 3 240.00000002 -0.07501670 + 84 dih 4 1 6 3 120.00000003 -0.15003337 + 85 dih 4 1 6 5 240.00000002 -0.07501667 + 86 dih 1 3 6 4 32.40381188 0.07621568 + 87 dih 1 3 6 5 -32.40381190 0.01709105 + 88 dih 2 3 6 4 32.40381188 0.25433448 + 89 dih 2 3 6 1 0.00000000 0.17811881 + 90 dih 2 3 6 5 -32.40381190 0.19520986 + 91 dih 1 5 6 4 -32.40381192 0.05912430 + 92 dih 1 5 6 3 32.40381192 -0.05912431 + 93 dih 2 5 6 4 -32.40381192 0.05912427 + 94 dih 2 5 6 1 0.00000000 -0.00000003 + 95 dih 2 5 6 3 32.40381192 -0.05912433 + Residual max backtransformation error 0.2214E-05 + +---------------------------------------------------------------------- +Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -0.98923294 Hartree +energy change -0.00002437 0.00006000 T +constrained gradient max 0.00448908 0.00100000 F +constrained gradient rms 0.00162432 0.00066667 F +gradient max 0.00448908 +gradient rms 0.00162432 +cart. step max 0.01275664 0.01000000 F +cart. step rms 0.00425567 0.00666667 T + + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.36821972 0.00000000 -0.00000000 + 3 H 0.00000000 0.94208524 0.54391317 + 4 H 0.00000000 -0.94208524 0.54391317 + 5 H 0.00000000 0.00000000 -1.08782634 + 6 Cl -2.36821972 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + *** GO1_GOStep5 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000000 0.000000 -0.000288 + 2 Cl 0.001697 0.000000 -0.000028 + 3 H 0.000000 0.001934 0.001243 + 4 H -0.000000 -0.001934 0.001243 + 5 H 0.000000 -0.000000 -0.002143 + 6 Cl -0.001697 -0.000000 -0.000028 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( 0.017) has overlap with TSRC: 0.15276E-04 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.10000E+01 +Hessian eigenvector 3( 0.024) has overlap with TSRC: 0.15839E-06 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.59477E-10 +Hessian eigenvector 5( 0.038) has overlap with TSRC: 0.30703E-16 +Hessian eigenvector 6( 0.055) has overlap with TSRC: 0.49953E-16 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.17222E-15 +Hessian eigenvector 8( 0.113) has overlap with TSRC: 0.57417E-16 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.11851E-17 +Hessian eigenvector 10( 0.265) has overlap with TSRC: 0.13501E-05 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.62567E-11 +Hessian eigenvector 12( 0.310) has overlap with TSRC: 0.67547E-16 +Hessian eigenvector 2 has the largest overlap with TSRC: 1.00000 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.08782634 0.01695105 + 2 bnd 1 5 0 0 1.08782634 -0.03390199 + 3 bnd 1 4 0 0 1.08782634 0.01695106 + 4 bnd 1 2 0 0 2.36821972 0.00000023 + 5 bnd 2 4 0 0 2.60611411 -0.06761849 + 6 bnd 2 3 0 0 2.60611411 -0.06761842 + 7 bnd 4 6 0 0 2.60611411 -0.06761849 + 8 bnd 2 5 0 0 2.60611411 0.13523758 + 9 bnd 1 6 0 0 2.36821972 0.00000023 + 10 bnd 3 6 0 0 2.60611411 -0.06761842 + 11 bnd 5 6 0 0 2.60611411 0.13523758 + 12 ang 3 1 5 0 119.99999998 -0.07501672 + 13 ang 3 1 4 0 120.00000003 0.15003337 + 14 ang 3 1 2 0 90.00000000 -0.04106973 + 15 ang 3 1 6 0 90.00000000 -0.04106973 + 16 ang 5 1 4 0 119.99999998 -0.07501665 + 17 ang 5 1 2 0 90.00000000 0.08213949 + 18 ang 5 1 6 0 90.00000000 0.08213949 + 19 ang 4 1 2 0 90.00000000 -0.04106977 + 20 ang 4 1 6 0 90.00000000 -0.04106977 + 21 ang 4 2 3 0 42.38351008 0.04833193 + 22 ang 4 2 5 0 42.38351006 -0.02416598 + 23 ang 3 2 5 0 42.38351006 -0.02416601 + 24 ang 1 3 2 0 65.32862293 0.03137792 + 25 ang 1 3 6 0 65.32862293 0.03137792 + 26 ang 2 3 6 0 130.65724587 0.06275584 + 27 ang 1 4 2 0 65.32862293 0.03137795 + 28 ang 1 4 6 0 65.32862293 0.03137795 + 29 ang 2 4 6 0 130.65724587 0.06275590 + 30 ang 1 5 2 0 65.32862294 -0.06275584 + 31 ang 1 5 6 0 65.32862294 -0.06275584 + 32 ang 2 5 6 0 130.65724589 -0.12551168 + 33 ang 4 6 3 0 42.38351008 0.04833193 + 34 ang 4 6 5 0 42.38351006 -0.02416598 + 35 ang 3 6 5 0 42.38351006 -0.02416601 + 36 dih 5 1 3 2 270.00000000 -0.07113490 + 37 dih 5 1 3 6 90.00000000 0.07113490 + 38 dih 4 1 3 2 90.00000000 -0.07113490 + 39 dih 4 1 3 6 270.00000000 0.07113490 + 40 dih 2 1 3 6 180.00000000 0.14226980 + 41 dih 6 1 3 2 180.00000000 -0.14226980 + 42 dih 3 1 5 2 90.00000000 0.00000002 + 43 dih 3 1 5 6 270.00000000 -0.00000002 + 44 dih 4 1 5 2 270.00000000 0.00000002 + 45 dih 4 1 5 6 90.00000000 -0.00000002 + 46 dih 2 1 5 6 180.00000000 -0.00000005 + 47 dih 6 1 5 2 180.00000000 0.00000005 + 48 dih 3 1 4 2 270.00000000 0.07113488 + 49 dih 3 1 4 6 90.00000000 -0.07113488 + 50 dih 5 1 4 2 90.00000000 0.07113488 + 51 dih 5 1 4 6 270.00000000 -0.07113488 + 52 dih 2 1 4 6 180.00000000 -0.14226975 + 53 dih 6 1 4 2 180.00000000 0.14226975 + 54 dih 3 1 2 4 120.00000003 0.15003337 + 55 dih 3 1 2 5 240.00000002 0.07501672 + 56 dih 5 1 2 4 240.00000002 0.07501665 + 57 dih 5 1 2 3 119.99999998 -0.07501672 + 58 dih 4 1 2 3 239.99999997 -0.15003337 + 59 dih 4 1 2 5 119.99999998 -0.07501665 + 60 dih 1 2 4 6 0.00000000 -0.17811876 + 61 dih 3 2 4 1 32.42970313 -0.07621558 + 62 dih 3 2 4 6 32.42970313 -0.25433434 + 63 dih 5 2 4 1 -32.42970315 -0.01709113 + 64 dih 5 2 4 6 -32.42970315 -0.19520989 + 65 dih 1 2 3 6 0.00000000 0.17811882 + 66 dih 4 2 3 1 -32.42970313 0.07621556 + 67 dih 4 2 3 6 -32.42970313 0.25433439 + 68 dih 5 2 3 1 32.42970315 0.01709117 + 69 dih 5 2 3 6 32.42970315 0.19520999 + 70 dih 1 4 6 3 -32.42970313 0.07621558 + 71 dih 1 4 6 5 32.42970315 0.01709113 + 72 dih 2 4 6 1 0.00000000 0.17811876 + 73 dih 2 4 6 3 -32.42970313 0.25433434 + 74 dih 2 4 6 5 32.42970315 0.19520989 + 75 dih 1 2 5 6 0.00000000 -0.00000006 + 76 dih 4 2 5 1 32.42970316 0.05912440 + 77 dih 4 2 5 6 32.42970316 0.05912434 + 78 dih 3 2 5 1 -32.42970316 -0.05912443 + 79 dih 3 2 5 6 -32.42970316 -0.05912449 + 80 dih 3 1 6 4 239.99999997 -0.15003337 + 81 dih 3 1 6 5 119.99999998 -0.07501672 + 82 dih 5 1 6 4 119.99999998 -0.07501665 + 83 dih 5 1 6 3 240.00000002 0.07501672 + 84 dih 4 1 6 3 120.00000003 0.15003337 + 85 dih 4 1 6 5 240.00000002 0.07501665 + 86 dih 1 3 6 4 32.42970313 -0.07621556 + 87 dih 1 3 6 5 -32.42970315 -0.01709117 + 88 dih 2 3 6 4 32.42970313 -0.25433439 + 89 dih 2 3 6 1 0.00000000 -0.17811882 + 90 dih 2 3 6 5 -32.42970315 -0.19520999 + 91 dih 1 5 6 4 -32.42970316 -0.05912440 + 92 dih 1 5 6 3 32.42970316 0.05912443 + 93 dih 2 5 6 4 -32.42970316 -0.05912434 + 94 dih 2 5 6 1 0.00000000 0.00000006 + 95 dih 2 5 6 3 32.42970316 0.05912449 + +---------------------------------------------------------------------- +Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -0.98930675 Hartree +energy change -0.00007380 0.00006000 F +constrained gradient max 0.00224492 0.00100000 F +constrained gradient rms 0.00107696 0.00066667 F +gradient max 0.00224492 +gradient rms 0.00107696 +cart. step max 0.00782246 0.01000000 T +cart. step rms 0.00267839 0.00666667 T + + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.36039725 0.00000000 -0.00000000 + 3 H 0.00000000 0.94078658 0.54316338 + 4 H 0.00000000 -0.94078658 0.54316338 + 5 H 0.00000000 0.00000000 -1.08632677 + 6 Cl -2.36039725 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + + *** GO1_GOStep6 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000000 0.000000 -0.000289 + 2 Cl -0.000053 0.000000 -0.000028 + 3 H 0.000000 0.000361 0.000337 + 4 H 0.000000 -0.000361 0.000337 + 5 H 0.000000 -0.000000 -0.000329 + 6 Cl 0.000053 -0.000000 -0.000028 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( 0.018) has overlap with TSRC: 0.34699E-06 +Hessian eigenvector 2( 0.024) has overlap with TSRC: 0.98754E+00 +Hessian eigenvector 3( 0.024) has overlap with TSRC: 0.16192E-05 +Hessian eigenvector 4( 0.038) has overlap with TSRC: 0.29112E-12 +Hessian eigenvector 5( 0.038) has overlap with TSRC: 0.43966E-15 +Hessian eigenvector 6( 0.055) has overlap with TSRC: 0.75296E-17 +Hessian eigenvector 7( 0.113) has overlap with TSRC: 0.13949E-15 +Hessian eigenvector 8( 0.113) has overlap with TSRC: 0.60519E-16 +Hessian eigenvector 9( 0.229) has overlap with TSRC: 0.60267E-16 +Hessian eigenvector 10( 0.263) has overlap with TSRC: 0.13379E-07 +Hessian eigenvector 11( 0.310) has overlap with TSRC: 0.43620E-13 +Hessian eigenvector 12( 0.310) has overlap with TSRC: 0.67799E-16 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.98754 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 3 0 0 1.08632677 0.01695100 + 2 bnd 1 5 0 0 1.08632677 -0.03390199 + 3 bnd 1 4 0 0 1.08632677 0.01695111 + 4 bnd 1 2 0 0 2.36039725 0.00000010 + 5 bnd 2 4 0 0 2.59838047 -0.06761880 + 6 bnd 2 3 0 0 2.59838047 -0.06761835 + 7 bnd 4 6 0 0 2.59838047 -0.06761880 + 8 bnd 2 5 0 0 2.59838047 0.13523746 + 9 bnd 1 6 0 0 2.36039725 0.00000010 + 10 bnd 3 6 0 0 2.59838047 -0.06761835 + 11 bnd 5 6 0 0 2.59838047 0.13523746 + 12 ang 3 1 5 0 119.99999998 -0.07501694 + 13 ang 3 1 4 0 120.00000003 0.15003337 + 14 ang 3 1 2 0 90.00000000 -0.04106961 + 15 ang 3 1 6 0 90.00000000 -0.04106961 + 16 ang 5 1 4 0 119.99999998 -0.07501644 + 17 ang 5 1 2 0 90.00000000 0.08213949 + 18 ang 5 1 6 0 90.00000000 0.08213949 + 19 ang 4 1 2 0 90.00000000 -0.04106988 + 20 ang 4 1 6 0 90.00000000 -0.04106988 + 21 ang 4 2 3 0 42.45432518 0.04833195 + 22 ang 4 2 5 0 42.45432516 -0.02416590 + 23 ang 3 2 5 0 42.45432516 -0.02416606 + 24 ang 1 3 2 0 65.28667132 0.03137782 + 25 ang 1 3 6 0 65.28667132 0.03137782 + 26 ang 2 3 6 0 130.57334263 0.06275564 + 27 ang 1 4 2 0 65.28667132 0.03137803 + 28 ang 1 4 6 0 65.28667132 0.03137803 + 29 ang 2 4 6 0 130.57334263 0.06275606 + 30 ang 1 5 2 0 65.28667133 -0.06275585 + 31 ang 1 5 6 0 65.28667133 -0.06275585 + 32 ang 2 5 6 0 130.57334266 -0.12551170 + 33 ang 4 6 3 0 42.45432518 0.04833195 + 34 ang 4 6 5 0 42.45432516 -0.02416590 + 35 ang 3 6 5 0 42.45432516 -0.02416606 + 36 dih 5 1 3 2 270.00000000 -0.07113497 + 37 dih 5 1 3 6 90.00000000 0.07113497 + 38 dih 4 1 3 2 90.00000000 -0.07113497 + 39 dih 4 1 3 6 270.00000000 0.07113497 + 40 dih 2 1 3 6 180.00000000 0.14226993 + 41 dih 6 1 3 2 180.00000000 -0.14226993 + 42 dih 3 1 5 2 90.00000000 0.00000016 + 43 dih 3 1 5 6 270.00000000 -0.00000016 + 44 dih 4 1 5 2 270.00000000 0.00000016 + 45 dih 4 1 5 6 90.00000000 -0.00000016 + 46 dih 2 1 5 6 180.00000000 -0.00000032 + 47 dih 6 1 5 2 180.00000000 0.00000032 + 48 dih 3 1 4 2 270.00000000 0.07113481 + 49 dih 3 1 4 6 90.00000000 -0.07113481 + 50 dih 5 1 4 2 90.00000000 0.07113481 + 51 dih 5 1 4 6 270.00000000 -0.07113481 + 52 dih 2 1 4 6 180.00000000 -0.14226962 + 53 dih 6 1 4 2 180.00000000 0.14226962 + 54 dih 3 1 2 4 120.00000003 0.15003337 + 55 dih 3 1 2 5 240.00000002 0.07501694 + 56 dih 5 1 2 4 240.00000002 0.07501644 + 57 dih 5 1 2 3 119.99999998 -0.07501694 + 58 dih 4 1 2 3 239.99999997 -0.15003337 + 59 dih 4 1 2 5 119.99999998 -0.07501644 + 60 dih 1 2 4 6 0.00000000 -0.17811860 + 61 dih 3 2 4 1 32.43843452 -0.07621561 + 62 dih 3 2 4 6 32.43843452 -0.25433421 + 63 dih 5 2 4 1 -32.43843454 -0.01709100 + 64 dih 5 2 4 6 -32.43843454 -0.19520960 + 65 dih 1 2 3 6 0.00000000 0.17811899 + 66 dih 4 2 3 1 -32.43843452 0.07621552 + 67 dih 4 2 3 6 -32.43843452 0.25433451 + 68 dih 5 2 3 1 32.43843454 0.01709130 + 69 dih 5 2 3 6 32.43843454 0.19521029 + 70 dih 1 4 6 3 -32.43843452 0.07621561 + 71 dih 1 4 6 5 32.43843454 0.01709100 + 72 dih 2 4 6 1 0.00000000 0.17811860 + 73 dih 2 4 6 3 -32.43843452 0.25433421 + 74 dih 2 4 6 5 32.43843454 0.19520960 + 75 dih 1 2 5 6 0.00000000 -0.00000040 + 76 dih 4 2 5 1 32.43843456 0.05912431 + 77 dih 4 2 5 6 32.43843456 0.05912392 + 78 dih 3 2 5 1 -32.43843456 -0.05912452 + 79 dih 3 2 5 6 -32.43843456 -0.05912491 + 80 dih 3 1 6 4 239.99999997 -0.15003337 + 81 dih 3 1 6 5 119.99999998 -0.07501694 + 82 dih 5 1 6 4 119.99999998 -0.07501644 + 83 dih 5 1 6 3 240.00000002 0.07501694 + 84 dih 4 1 6 3 120.00000003 0.15003337 + 85 dih 4 1 6 5 240.00000002 0.07501644 + 86 dih 1 3 6 4 32.43843452 -0.07621552 + 87 dih 1 3 6 5 -32.43843454 -0.01709130 + 88 dih 2 3 6 4 32.43843452 -0.25433451 + 89 dih 2 3 6 1 0.00000000 -0.17811899 + 90 dih 2 3 6 5 -32.43843454 -0.19521029 + 91 dih 1 5 6 4 -32.43843456 -0.05912431 + 92 dih 1 5 6 3 32.43843456 0.05912452 + 93 dih 2 5 6 4 -32.43843456 -0.05912392 + 94 dih 2 5 6 1 0.00000000 0.00000040 + 95 dih 2 5 6 3 32.43843456 0.05912491 + +--------------------------------------------------------- +Geometry Convergence after Step 6 ** CONVERGED ** +--------------------------------------------------------- +current energy -0.98932600 Hartree +energy change -0.00001926 0.00006000 T +constrained gradient max 0.00043052 0.00100000 T +constrained gradient rms 0.00017665 0.00066667 T +gradient max 0.00043052 +gradient rms 0.00017665 +cart. step max 0.00028467 0.01000000 T +cart. step rms 0.00012362 0.00666667 T + +Geometry optimization converged + +Optimized geometry: + +-------- +Geometry +-------- +Formula: CH3Cl2 +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 0.00000000 -0.00000000 0.00000000 + 2 Cl 2.36039725 0.00000000 -0.00000000 + 3 H 0.00000000 0.94078658 0.54316338 + 4 H 0.00000000 -0.94078658 0.54316338 + 5 H 0.00000000 0.00000000 -1.08632677 + 6 Cl -2.36039725 0.00000000 -0.00000000 + +Total System Charge -1.00000 +Bonding info available! + +Performing a single point calculation on the final geometry ... + + *** adf *** + + + + =========================== + A T T A C H E D F I L E S + =========================== + + Restart/tmp/amstmp_ams_kid0.1517504222/GO1_GOStep6.rkf*** GO1_GOStep6 *** + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: VWN + Gradient Corrections: --- + + SPIN (restricted / unrestr.) + Molecule: Restricted + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + =============== + G E O M E T R Y *** 3D Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C 0.0000 -0.0000 0.0000 6.00 4.00 12.0000 + 2 Cl 2.3604 0.0000 -0.0000 17.00 7.00 34.9689 + 3 H 0.0000 0.9408 0.5432 1.00 1.00 1.0078 + 4 H 0.0000 -0.9408 0.5432 1.00 1.00 1.0078 + 5 H 0.0000 0.0000 -1.0863 1.00 1.00 1.0078 + 6 Cl -2.3604 0.0000 -0.0000 17.00 7.00 34.9689 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C 0.0000 -0.0000 0.0000 + 2 Cl 2 Cl 2.3604 0.0000 -0.0000 + 3 Cl 6 Cl -2.3604 0.0000 -0.0000 + 4 H 3 H 0.0000 0.9408 0.5432 + 5 H 4 H 0.0000 -0.9408 0.5432 + 6 H 5 H 0.0000 0.0000 -1.0863 + + + Interatomic Distance Matrix (Angstrom) + -------------------------------------- + + 1) 0.000 + 2) 2.360 0.000 + 3) 1.086 2.598 0.000 + 4) 1.086 2.598 1.882 0.000 + 5) 1.086 2.598 1.882 1.882 0.000 + 6) 2.360 4.721 2.598 2.598 2.598 0.000 + + Min. Distance = 1.0863 + Max. Distance = 4.7208 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: NOSYM + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 22 + + Net Charge: -1 (Nuclei minus Electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 150 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 30 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 30 + Cartesian basis functions that participate in this irrep (total number = 41) : + 1 10 11 12 13 14 23 24 25 26 + 27 2 3 4 7 5 8 6 9 15 + 16 17 20 18 21 19 22 28 29 30 + 33 31 34 32 35 36 37 38 39 40 + 41 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 12 2.000 -0.508 au C 1.00 1 S 1 + ( -13.825 eV) + 2 13 -- 0.468 au C 1.00 2 S 1 + ( 12.744 eV) + 3 14 0.667 -0.206 au C 1.00 1 P:x 1 + ( -5.593 eV) + 4 15 -- 0.432 au C 1.00 2 P:x 1 + ( 11.759 eV) + 5 16 0.667 -0.206 au C 1.00 1 P:y 1 + ( -5.593 eV) + 6 17 -- 0.432 au C 1.00 2 P:y 1 + ( 11.759 eV) + 7 18 0.667 -0.206 au C 1.00 1 P:z 1 + ( -5.593 eV) + 8 19 -- 0.432 au C 1.00 2 P:z 1 + ( 11.759 eV) + 9 20 2.000 -0.767 au Cl 1.00 1 S 2 + ( -20.867 eV) + 10 21 -- 0.558 au Cl 1.00 2 S 2 + ( 15.179 eV) + 11 22 1.667 -0.323 au Cl 1.00 1 P:x 2 + ( -8.778 eV) + 12 23 -- 0.406 au Cl 1.00 2 P:x 2 + ( 11.056 eV) + 13 24 1.667 -0.323 au Cl 1.00 1 P:y 2 + ( -8.778 eV) + 14 25 -- 0.406 au Cl 1.00 2 P:y 2 + ( 11.056 eV) + 15 26 1.667 -0.323 au Cl 1.00 1 P:z 2 + ( -8.778 eV) + 16 27 -- 0.406 au Cl 1.00 2 P:z 2 + ( 11.056 eV) + 17 28 2.000 -0.767 au Cl 1.00 1 S 3 + ( -20.867 eV) + 18 29 -- 0.558 au Cl 1.00 2 S 3 + ( 15.179 eV) + 19 30 1.667 -0.323 au Cl 1.00 1 P:x 3 + ( -8.778 eV) + 20 31 -- 0.406 au Cl 1.00 2 P:x 3 + ( 11.056 eV) + 21 32 1.667 -0.323 au Cl 1.00 1 P:y 3 + ( -8.778 eV) + 22 33 -- 0.406 au Cl 1.00 2 P:y 3 + ( 11.056 eV) + 23 34 1.667 -0.323 au Cl 1.00 1 P:z 3 + ( -8.778 eV) + 24 35 -- 0.406 au Cl 1.00 2 P:z 3 + ( 11.056 eV) + 25 36 1.000 -0.234 au H 1.00 1 S 4 + ( -6.379 eV) + 26 37 -- 0.403 au H 1.00 2 S 4 + ( 10.963 eV) + 27 38 1.000 -0.234 au H 1.00 1 S 5 + ( -6.379 eV) + 28 39 -- 0.403 au H 1.00 2 S 5 + ( 10.963 eV) + 29 40 1.000 -0.234 au H 1.00 1 S 6 + ( -6.379 eV) + 30 41 -- 0.403 au H 1.00 2 S 6 + ( 10.963 eV) + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 5 + ----------------------- + 1 S 5.400000 + 2 S 1.240000 + 2 S 1.980000 + 2 P 0.960000 + 2 P 2.200000 + + Frozen Core Shells + ------------------ + S: 1 + + Atom Type 2 (Cl) + ============== + + Valence Basis Sets: 7 + ----------------------- + 1 S 14.550000 + 2 S 5.600000 + 2 P 6.650000 + 3 S 1.750000 + 3 S 2.900000 + 3 P 1.300000 + 3 P 2.450000 + + Frozen Core Shells + ------------------ + S: 2 + P: 1 + + Atom Type 3 (H) + ============== + + Valence Basis Sets: 2 + ----------------------- + 1 S 0.760000 + 1 S 1.280000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 5.400 1 + 0 0 0 1 1.240 2 + 0 0 0 1 1.980 3 + 1 0 0 0 0.960 4 + 0 1 0 0 0.960 5 + 0 0 1 0 0.960 6 + 1 0 0 0 2.200 7 + 0 1 0 0 2.200 8 + 0 0 1 0 2.200 9 + + Cl 2 3 + --------------------------------------------------------------------------- + Core 0 0 0 0 14.550 10 23 + Core 0 0 0 1 5.600 11 24 + Core 1 0 0 0 6.650 12 25 + Core 0 1 0 0 6.650 13 26 + Core 0 0 1 0 6.650 14 27 + 0 0 0 2 1.750 15 28 + 0 0 0 2 2.900 16 29 + 1 0 0 1 1.300 17 30 + 0 1 0 1 1.300 18 31 + 0 0 1 1 1.300 19 32 + 1 0 0 1 2.450 20 33 + 0 1 0 1 2.450 21 34 + 0 0 1 1 2.450 22 35 + + H 4 5 6 + --------------------------------------------------------------------------- + 0 0 0 0 0.760 36 38 40 + 0 0 0 0 1.280 37 39 41 + + Total number of charge fitting functions (nprimf) 438 + Total number of Cartesian basis functions (naos) 41 + Total number of Cartesian core functions (ncos) 11 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 4 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 + + Number of elements of the density matrix on this node (used, total): 226 861 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order: min: 11 max: 23 + Nr. of radial points: min: 46 max: 61 + + Total nr. of points: 39821 + Nr. of blocks: 312 + Block length: 128 + Nr. of dummy points: 115 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 21.99999417472730 + Relative Error: -2.648E-07 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: NORMAL + + Max L-expansion: min: 4 max: 5 + Nr. of radial interpolation points: min: 36 max: 57 + + + + ===== + S C F *** ScaSCF *** + ===== + + Initial density matrix is taken from previous geometry + + CYCLE 1 + *********************************************************** + ** : orbital data taken from :/tmp/amstmp_ams_kid0.1517504222/GO1_GOStep6.rkf + *********************************************************** + SCF Error: norm([F,P])= 0.000000049124, max([F,P])= 0.000000018672 + orbitals (Q,E): + --------------- + A :2...21 ( 2.00 -0.5060) ( 2.00 -0.4490) ( 2.00 -0.2470) ( 2.00 -0.2468) + ( 2.00 -0.1416) ( 2.00 -0.0668) ( 2.00 -0.0668) ( 2.00 -0.0605) + ( 2.00 -0.0596) ( 2.00 -0.0596) ( 0.00 0.0855) ( 0.00 0.1669) + ( 0.00 0.2610) ( 0.00 0.2610) ( 0.00 0.5535) ( 0.00 0.5535) + ( 0.00 0.6211) ( 0.00 0.6310) ( 0.00 0.6310) ( 0.00 0.6524) + + CYCLE 2 + SDIIS (wt 0.000): 0.7241 0.2759 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.000000128850, max([F,P])= 0.000000047585 + orbitals (Q,E): + --------------- + A :2...12 ( 2.00 -0.5060) ( 2.00 -0.4490) ( 2.00 -0.2470) ( 2.00 -0.2468) + ( 2.00 -0.1416) ( 2.00 -0.0668) ( 2.00 -0.0668) ( 2.00 -0.0605) + ( 2.00 -0.0596) ( 2.00 -0.0596) ( 0.00 0.0855) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 0.000): 0.3703 0.4948 0.1349 + A-DIIS (wt 1.000): 0.0000 0.8521 0.1479 + DIIS coefficients: 0.0000 0.8521 0.1479 + SCF Error: norm([F,P])= 0.000000338122, max([F,P])= 0.000000123104 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + A + 2 2.000 -0.50599250552330E+00 -13.769 2.07E-08 + 3 2.000 -0.44895675427530E+00 -12.217 -5.24E-08 + 4 2.000 -0.24699169302120E+00 -6.721 -8.99E-08 + 5 2.000 -0.24684248455575E+00 -6.717 -9.03E-08 + 6 2.000 -0.14160746369507E+00 -3.853 -2.60E-08 + 7 2.000 -0.66799389305583E-01 -1.818 1.86E-08 + 8 2.000 -0.66790138682382E-01 -1.817 1.86E-08 + 9 2.000 -0.60502169001149E-01 -1.646 1.47E-08 + 10 2.000 -0.59608453085913E-01 -1.622 1.56E-08 + 11 2.000 -0.59604137595251E-01 -1.622 1.56E-08 + 12 0.000 0.85510388376323E-01 2.327 + 13 0.000 0.16688330850395E+00 4.541 + 14 0.000 0.26099988554604E+00 7.102 + 15 0.000 0.26101714091934E+00 7.103 + 16 0.000 0.55345186752723E+00 15.060 + 17 0.000 0.55353917227368E+00 15.063 + 18 0.000 0.62106020204083E+00 16.900 + 19 0.000 0.63098130084649E+00 17.170 + 20 0.000 0.63098366441981E+00 17.170 + 21 0.000 0.65237414322146E+00 17.752 + + HOMO : 11 A -0.59604137595251E-01 + LUMO : 12 A 0.85510388376323E-01 + + + + Scaled ZORA Orbital Energies of the Core Orbitals: + ================================================== + + (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) + + AtomType Orbital Atom E (au) E (eV) + -------- ------- ---- -------------------- ---------------- + C 1S 1 -0.96932574949982E+01 -263.767 + Cl 1S 2 -0.10046273964897E+03 -2733.730 + 6 -0.10046273943811E+03 -2733.730 + 2S 2 -0.89674862411221E+01 -244.018 + 6 -0.89674860601729E+01 -244.018 + 2P 2 -0.67571276253529E+01 -183.871 + 6 -0.67571274411357E+01 -183.871 + + + Fit test: (difference of exact and fit density, squared integrated, result summed over spins) + Sum-of-Fragments: 0.00000000000656 + Orthogonalized Fragments: 0.00009443289463 + SCF: 0.00056965079797 + + + + ========================== + Electron Density at Nuclei + ========================== + + The electron density is calculated at points on a small sphere around the center of a nucleus. + The printed electron density is the average electron density on these points. + The radius of the sphere is the printed approximate finite nuclear radius. + Note: ZORA-4 density is used, which includes small component density + + Atom Nuclear Radius (Angstrom) Electron Density (a.u.) + ---- ------------------------- ----------------------- + 1) C 0.0000320678 127.35112 + 2) Cl 0.0000426624 3552.75748 + 3) H 0.0000181514 0.48172 + 4) H 0.0000181514 0.48172 + 5) H 0.0000181514 0.48128 + 6) Cl 0.0000426624 3552.75748 + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C -0.7897 1.5548 3.2349 0.0000 0.0000 + 2 Cl -0.5805 1.9746 5.6059 0.0000 0.0000 + 3 H 0.3166 0.6834 0.0000 0.0000 0.0000 + 4 H 0.3166 0.6834 0.0000 0.0000 0.0000 + 5 H 0.3175 0.6825 0.0000 0.0000 0.0000 + 6 Cl -0.5805 1.9746 5.6059 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 0.0006 0.7618 0.7924 0.5130 0.5673 0.5671 0.2981 0.6446 0.6448 + 2 Cl -0.0037 -0.0185 0.0266 0.0314 0.0314 0.7850 1.2118 0.6903 0.9214 0.9214 + 0.8974 1.0429 1.0430 + 6 Cl -0.0037 -0.0185 0.0266 0.0314 0.0314 0.7850 1.2118 0.6903 0.9214 0.9214 + 0.8974 1.0429 1.0430 + 3 H -0.2200 0.9034 + 4 H -0.2200 0.9034 + 5 H -0.2202 0.9028 + + Gross Charges per Atom (Z minus electrons) + ========================================== + -0.7897 -0.5805 0.3166 0.3166 0.3175 -0.5805 + Net Total: -1.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 3.6093 + 2 : 0.0321 7.6276 + 3 : 0.3721 -0.0322 0.3859 + 4 : 0.3721 -0.0322 -0.0051 0.3859 + 5 : 0.3719 -0.0321 -0.0052 -0.0052 0.3853 + 6 : 0.0321 0.0172 -0.0322 -0.0322 -0.0321 7.6276 + + + + ================================================= + H I R S H F E L D C H A R G E A N A L Y S I S + ================================================= + + For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) + (nuclear charges are included, electrons are counted negative) + + The fragments and their ordering are defined in the early G E O M E T R Y output section. + If you use single-atom fragments, this usually implies that all atoms of the same + chemical type are grouped together. This may not be the order in which you listed them + in the input file! + + 1 C -0.0979 + 2 Cl -0.5038 + 3 Cl -0.5038 + 4 H 0.0351 + 5 H 0.0351 + 6 H 0.0354 + + Sum of these charges (accuracy NumInt/Tails) = -0.99998436 + + + + ============================= + V O R O N O I C H A R G E S + ============================= + + For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, + i.e. the region of space that is closer to that atom than to any other atom. + (cf. Wigner-Seitz cells in crystals) + + Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated + separately to give the numbers of electrons (negative charge) in these regions. + The net total charge in the cell (including the nuclear charge) is also given. + + Values are provided for + a) the Initial (sum-of-fragments) density + b) the Orthogonalized-Fragments density + c) the SCF density + d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell + + + Atom Initial OrthFrag SCF + Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD + ----- ------------------------ ------------------------ ------------------------ ----- + 1 C -2.133 -2.404 1.464 -2.249 -2.714 1.037 -2.150 -2.420 1.431 -0.033 + 2 Cl -11.030 -5.846 0.124 -11.063 -5.825 0.112 -11.020 -6.398 -0.418 -0.542 + 3 H -0.071 -1.521 -0.592 -0.093 -1.342 -0.435 -0.105 -1.444 -0.549 0.044 + 4 H -0.071 -1.501 -0.572 -0.093 -1.329 -0.422 -0.105 -1.429 -0.534 0.038 + 5 H -0.071 -1.476 -0.547 -0.093 -1.311 -0.404 -0.104 -1.408 -0.511 0.036 + 6 Cl -11.030 -5.846 0.124 -11.063 -5.825 0.112 -11.020 -6.398 -0.418 -0.542 + --------------------------------------------------------------------------------------------------- + Total NetCharge: 0.000 0.000 -1.000 -1.000 + (accuracy NumInt/Tails) + + Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very + well. This is caused by the fact that chemically different atoms are not treated in accordance with + their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) + However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication + of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. + + Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration + scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. + + + + ================================================================= + M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S + ================================================================= + + This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, + and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. + This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. + + Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. + This is generally useful and necessary only for small symmetrical molecules, when there are not + enough degrees of freedom to reconstruct the multipoles. + + Since the atomic multipoles are reconstructed up to level X, + the molecular multipoles are represented also up to level X. + The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. + + See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. + + ------------------------------------------------------------- + Atomic electronic multipole moments from SCF equations (a.u.) + ------------------------------------------------------------- + + atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + -------------------------------------------------------------------------------------------------------------------- + 1 C 0.110678 0.000000 0.000000 0.005450 -0.975186 -0.000000 0.000000 0.483275 -0.000000 0.491910 + 2 Cl -0.449383 -0.624839 -0.000000 -0.000479 1.605970 -0.000000 0.000225 -0.802036 0.000000 -0.803934 + 3 H -0.070825 0.000000 -0.001938 -0.001105 -0.289544 -0.000000 -0.000000 0.249106 0.120112 0.040437 + 4 H -0.070825 -0.000000 0.001938 -0.001105 -0.289544 -0.000000 0.000000 0.249106 -0.120112 0.040437 + 5 H -0.070262 0.000000 -0.000000 0.002217 -0.290467 -0.000000 0.000000 -0.061555 -0.000000 0.352022 + 6 Cl -0.449383 0.624839 -0.000000 -0.000479 1.605970 -0.000000 -0.000225 -0.802036 0.000000 -0.803934 + + --------------------------------------- + Multipole derived atomic charges (a.u.) + --------------------------------------- + + The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges + also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. + These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). + + Atom Level: MDC-m MDC-d MDC-q + --------------------------------------------------------- + 1 C 0.110678 0.177328 0.111407 + 2 Cl -0.449383 -0.578416 -0.660906 + 3 H -0.070825 -0.006289 0.081431 + 4 H -0.070825 -0.006289 0.081431 + 5 H -0.070262 -0.007917 0.047543 + 6 Cl -0.449383 -0.578416 -0.660906 + + ------------------------------------------------ + Average absolute deviations in atomic multipoles + ------------------------------------------------ + + Stated here are the average differences between the atomic multipoles + and the reconstructed atomic multipoles (from the distributed charges). + If these values are not zero, this means there are not enough degrees of freedom, + to be able to reconstruct the atomic multipoles. (This usually happens only + for small and/or highly symmetric molecules). If this is the case, one could add + dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). + + Level: MDC-d MDC-q + --------------------------------------------------------- + Charge (a.u.) 0.0000 0.0000 + Dipole (Debye) 0.0000 0.0375 + Quad. (a.u.) 0.2417 0.0038 + + --------------------------------------- + Represented molecular multipole moments + --------------------------------------- + + Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. + Note that the atomic charges represent the latter, NOT the ones from the Exact density. + + Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) + x y z xx xy xz yy yz zz +------------------------------------------------------------------------------------------------------------------------ +MDC-m -1.0000 0.0000 0.0000 -0.0029 -17.4354 0.0000 -0.0000 8.7159 0.0000 8.7195 +MDC-d -1.0000 0.0000 -0.0000 0.0085 -22.9733 0.0000 -0.0000 11.4918 -0.0000 11.4815 +MDC-q -1.0000 0.0000 0.0000 0.1768 -26.7423 0.0000 -0.0000 13.4782 0.0000 13.2640 + +Fit.Dens. -1.0000 0.0000 -0.0000 0.0085 -27.2029 0.0000 -0.0000 13.5990 0.0000 13.6039 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000229 0.00000006 -0.00150919 + Magnitude: 0.00150919 + + This molecular dipole moment is calculated with analytic integration + ************************************************************************************ + Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin + ************************************************************************************ + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + -27.20558585 -0.00000062 -0.00000026 13.60089602 -0.00000011 13.60468982 + + This molecular quadrupole moment is calculated with analytic integration +1 + + + + =========================== + B O N D I N G E N E R G Y *** (decomposition) *** + =========================== + +*** IMPORTANT NOTE *** + +The bond energy is computed as an energy difference between molecule and +fragments. In particular when the fragments are single atoms, they are usually +computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually +does NOT represent the true atomic groundstate. + +To obtain the 'real' bond energy, (atomic) correction terms must be applied +for the true (multiplet) fragment ground state. See ref: E.J.Baerends, +V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 + +General theoretical background on the bond energy decomposition scheme used +here (Morokuma-Ziegler) can be found in the review paper: +F.M. Bickelhaupt and E.J. Baerends, +"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" +In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; +Wiley-VCH: New York, 2000, Vol. 15, 1-86. + +Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make +the direct connection to that paper, where detailed explanations can be found +on the meaning of the various terms. + + + hartree eV kcal/mol kJ/mol + -------------------- ----------- ---------- ----------- + +Pauli Repulsion + Kinetic (Delta T^0): 6.226599030518301 169.4344 3907.25 16347.93 + Delta V^Pauli Coulomb: -3.391403272929791 -92.2848 -2128.14 -8904.13 + Delta V^Pauli LDA-XC: -0.837215440135637 -22.7818 -525.36 -2198.11 + -------------------- ----------- ---------- ----------- + Total Pauli Repulsion: 1.997980317452873 54.3678 1253.75 5245.70 + (Total Pauli Repulsion = + Delta E^Pauli in BB paper) + +Steric Interaction + Pauli Repulsion (Delta E^Pauli): 1.997980317452873 54.3678 1253.75 5245.70 + Electrostatic Interaction: -0.353275187425756 -9.6131 -221.68 -927.52 + (Electrostatic Interaction = + Delta V_elstat in the BB paper) + -------------------- ----------- ---------- ----------- + Total Steric Interaction: 1.644705130027117 44.7547 1032.07 4318.17 + (Total Steric Interaction = + Delta E^0 in the BB paper) + +Orbital Interactions + A: -2.633987688594631 -71.6745 -1652.85 -6915.53 + -------------------- ----------- ---------- ----------- + Total Orbital Interactions: -2.633987688594637 -71.6745 -1652.85 -6915.53 + +Alternative Decomposition Orb.Int. + Kinetic: -5.646539991235008 -153.6502 -3543.26 -14824.99 + Coulomb: 3.210068124767717 87.3504 2014.35 8428.03 + XC: -0.197515822127346 -5.3747 -123.94 -518.58 + -------------------- ----------- ---------- ----------- + Total Orbital Interactions: -2.633987688594636 -71.6745 -1652.85 -6915.53 + + Residu (E=Steric+OrbInt+Res): -0.000043446116929 -0.0012 -0.03 -0.11 + +Total Bonding Energy: -0.989326004684449 -26.9209 -620.81 -2597.48 + + +Summary of Bonding Energy (energy terms are taken from the energy decomposition above) +====================================================================================== + + Electrostatic Energy: -0.353275187425756 -9.6131 -221.68 -927.52 + Kinetic Energy: 0.580059039283293 15.7842 363.99 1522.94 + Coulomb (Steric+OrbInt) Energy: -0.181378594279004 -4.9356 -113.82 -476.21 + XC Energy: -1.034731262262982 -28.1565 -649.30 -2716.69 + -------------------- ----------- ---------- ----------- + Total Bonding Energy: -0.989326004684449 -26.9209 -620.81 -2597.48 + + +Correction terms (incorporated in energies above; only for test purposes): + +1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0001361964 +2. Electrostatic (Fit correction): 0.0000000000 + +Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0000176045 + NOTE: This scaled ZORA energy correction should only be used to compare two calculations + in which the only difference in the calculation is the electron configuration. + Then the difference in energy of this term should be added to the difference in energy of + the two electron configurations. + This term should not be used otherwise. + In practice it is useful only for core excitation energy calculations. + + + + ========================================= + F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** + ========================================= + + +The energy terms below are (parts of) the Total Energy of the fragments from which the molecule + is built. + +Exchange and Correlation + Exchange LDA: -55.728724225316327 -1516.4557 -34970.31 -146315.74 + Exchange GGA: 0.000000000000000 0.0000 0.00 0.00 + Correlation LDA: -3.152564333196030 -85.7856 -1978.26 -8277.06 + Correlation GGA: 0.000000000000000 0.0000 0.00 0.00 + -------------------- ----------- ---------- ----------- + Total XC: -58.881288558512360 -1602.2414 -36948.57 -154592.80 +1 + + + + ======================================================= + S F O P O P U L A T I O N S , M O A N A L Y S I S + ======================================================= + + A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. + BAS populations may have been printed directly after the SCF part. + + + === A === + + + SFO contributions (%) per orbital + (multiplication by the orbital occupation yields the SFO Gross Populations) + + Orb.: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 + CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- + ------ + 12: -0.00 44.23 0.00 0.00 -0.00 -0.00 0.00 0.74 0.00 -0.00 -0.00 12.34 0.00 -0.00 + 13: -0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.20 0.00 -0.00 -0.00 -28.49 -0.00 -0.00 + 14: 3.51 -0.00 0.00 0.00 36.51 0.00 0.00 0.00 0.00 0.00 66.36 -0.00 0.00 0.00 + 15: 0.41 0.00 0.00 -0.00 0.17 0.00 0.00 0.00 -0.00 -0.00 -3.48 0.00 -0.00 -0.00 + 16: 0.00 0.00 59.99 0.00 0.00 0.00 0.00 -0.00 0.00 0.67 -0.00 0.00 26.03 0.00 + 17: 0.00 -0.00 -0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 0.43 -0.00 -0.00 -30.71 -0.00 + 18: -0.00 0.00 -0.00 59.99 -0.00 0.00 0.00 0.00 0.67 0.00 -0.00 0.00 0.00 26.03 + 19: 0.00 -0.00 -0.00 -0.50 0.00 0.00 0.00 0.00 0.43 0.00 -0.00 -0.00 -0.00 -30.71 + 20: 47.94 19.68 -0.00 0.00 1.17 -0.00 -0.00 -0.04 -0.00 -0.00 0.85 -0.02 0.00 -0.00 + 22: 0.09 0.69 0.00 0.00 30.76 0.00 0.00 49.06 0.05 0.00 19.92 -0.13 -0.00 -0.00 + 23: -0.00 -0.16 0.00 0.00 -0.01 -0.00 -0.00 -0.29 -0.00 -0.00 -1.47 -0.24 0.00 0.00 + 24: -0.00 -0.00 1.03 0.00 -0.00 0.00 49.86 0.00 0.00 48.80 -0.00 -0.00 0.05 0.00 + 26: 0.00 0.00 -0.00 1.03 0.00 49.86 0.00 0.05 48.75 0.00 0.00 -0.00 0.00 0.05 + 28: 47.94 19.68 0.00 0.00 1.17 -0.00 0.00 -0.04 -0.00 -0.00 0.85 -0.02 -0.00 -0.00 + 30: 0.09 0.69 0.00 0.00 30.76 0.00 0.00 49.06 0.05 0.00 19.92 -0.13 -0.00 0.00 + 31: -0.00 -0.16 -0.00 -0.00 -0.01 -0.00 -0.00 -0.29 -0.00 0.00 -1.47 -0.24 -0.00 0.00 + 32: -0.00 0.00 1.03 0.00 -0.00 0.00 49.86 0.00 0.00 48.80 -0.00 -0.00 0.05 0.00 + 34: 0.00 0.00 -0.00 1.03 0.00 49.86 0.00 0.05 48.75 0.00 0.00 -0.00 0.00 0.05 + 36: 0.00 5.01 15.54 5.19 0.00 0.00 0.00 0.33 0.06 0.15 -0.00 29.22 47.67 15.89 + 37: 0.00 0.22 3.75 1.25 0.00 0.00 0.00 0.16 0.17 0.47 -0.00 9.83 4.17 1.39 + 38: 0.00 5.01 15.55 5.19 0.00 0.00 0.00 0.33 0.06 0.15 0.00 29.22 47.66 15.87 + 39: 0.00 0.22 3.75 1.25 -0.00 0.00 0.00 0.16 0.17 0.47 0.00 9.83 4.17 1.39 + 40: 0.00 5.00 0.00 20.72 0.00 0.00 0.00 0.36 0.19 -0.00 0.00 29.20 0.00 63.57 + 41: 0.00 0.22 -0.00 4.99 0.00 0.00 0.00 0.19 0.60 0.00 0.00 9.82 0.00 5.57 + + + Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep + =========================================================================================== + + 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 1.55 + 0.01 0.80 0.01 1.21 -0.00 1.21 -0.00 1.98 -0.01 1.63 -0.01 1.99 + 0.00 1.99 0.00 1.98 -0.01 1.63 -0.01 1.99 0.00 1.99 0.00 0.59 + 0.09 0.59 0.09 0.59 0.09 + + + + List of all MOs, ordered by energy, with the most significant SFO gross populations + =================================================================================== + + Each percentage contribution in the table below corres ponds to the indicated SFO. + In general, a SFO may be a linear combination of several Fragment Orbitals on the same, + or on symmetry-related Fragments. Only the first 'member' of such a combination is + specified here. A full definition of all SFOs is given in an earlier part of the output. + The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts + from one for each symmetry representation, as in the SFO definition list earlier. + + E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment + ------------------------------------------------------------------------------------- + + -14.445 2.00 1 A 32.28% 1 S -13.825 2.00 1 C + 30.28% 1 S -20.867 2.00 3 Cl + 30.28% 1 S -20.867 2.00 2 Cl + 3.22% 1 S -6.379 1.00 5 H + 3.22% 1 S -6.379 1.00 4 H + 3.21% 1 S -6.379 1.00 6 H + -1.36% 2 S 10.963 0.00 6 H + -1.36% 2 S 10.963 0.00 4 H + -1.36% 2 S 10.963 0.00 5 H + -13.769 2.00 2 A 47.94% 1 S -20.867 2.00 3 Cl + 47.94% 1 S -20.867 2.00 2 Cl + 3.51% 1 P:x -5.593 0.67 1 C + -12.217 2.00 3 A 44.23% 1 S -13.825 2.00 1 C + 19.68% 1 S -20.867 2.00 2 Cl + 19.68% 1 S -20.867 2.00 3 Cl + 5.01% 1 S -6.379 1.00 4 H + 5.01% 1 S -6.379 1.00 5 H + 5.00% 1 S -6.379 1.00 6 H + -6.721 2.00 4 A 59.99% 1 P:y -5.593 0.67 1 C + 15.55% 1 S -6.379 1.00 5 H + 15.54% 1 S -6.379 1.00 4 H + 3.75% 2 S 10.963 0.00 4 H + 3.75% 2 S 10.963 0.00 5 H + 1.03% 1 P:y -8.778 1.67 3 Cl + 1.03% 1 P:y -8.778 1.67 2 Cl + -6.717 2.00 5 A 59.99% 1 P:z -5.593 0.67 1 C + 20.72% 1 S -6.379 1.00 6 H + 5.19% 1 S -6.379 1.00 5 H + 5.19% 1 S -6.379 1.00 4 H + 4.99% 2 S 10.963 0.00 6 H + 1.25% 2 S 10.963 0.00 5 H + 1.25% 2 S 10.963 0.00 4 H + 1.03% 1 P:z -8.778 1.67 3 Cl + 1.03% 1 P:z -8.778 1.67 2 Cl + -3.853 2.00 6 A 36.51% 1 P:x -5.593 0.67 1 C + 30.76% 1 P:x -8.778 1.67 3 Cl + 30.76% 1 P:x -8.778 1.67 2 Cl + 1.17% 1 S -20.867 2.00 2 Cl + 1.17% 1 S -20.867 2.00 3 Cl + -1.818 2.00 7 A 49.86% 1 P:z -8.778 1.67 3 Cl + 49.86% 1 P:z -8.778 1.67 2 Cl + -1.817 2.00 8 A 49.86% 1 P:y -8.778 1.67 3 Cl + 49.86% 1 P:y -8.778 1.67 2 Cl + -1.646 2.00 9 A 49.06% 1 P:x -8.778 1.67 3 Cl + 49.06% 1 P:x -8.778 1.67 2 Cl + -1.622 2.00 10 A 48.75% 1 P:z -8.778 1.67 2 Cl + 48.75% 1 P:z -8.778 1.67 3 Cl + -1.622 2.00 11 A 48.80% 1 P:y -8.778 1.67 2 Cl + 48.80% 1 P:y -8.778 1.67 3 Cl + 2.327 0.00 12 A 66.36% 1 P:x -5.593 0.67 1 C + 19.92% 1 P:x -8.778 1.67 2 Cl + 19.92% 1 P:x -8.778 1.67 3 Cl + -3.48% 2 P:x 11.759 0.00 1 C + -1.47% 2 P:x 11.056 0.00 2 Cl + -1.47% 2 P:x 11.056 0.00 3 Cl + 4.541 0.00 13 A 29.22% 1 S -6.379 1.00 4 H + 29.22% 1 S -6.379 1.00 5 H + 29.20% 1 S -6.379 1.00 6 H + -28.49% 2 S 12.744 0.00 1 C + 12.34% 1 S -13.825 2.00 1 C + 9.83% 2 S 10.963 0.00 4 H + 9.83% 2 S 10.963 0.00 5 H + 9.82% 2 S 10.963 0.00 6 H + 7.102 0.00 14 A 47.67% 1 S -6.379 1.00 4 H + 47.66% 1 S -6.379 1.00 5 H + -30.71% 2 P:y 11.759 0.00 1 C + 26.03% 1 P:y -5.593 0.67 1 C + 4.17% 2 S 10.963 0.00 4 H + 4.17% 2 S 10.963 0.00 5 H + 7.103 0.00 15 A 63.57% 1 S -6.379 1.00 6 H + -30.71% 2 P:z 11.759 0.00 1 C + 26.03% 1 P:z -5.593 0.67 1 C + 15.89% 1 S -6.379 1.00 4 H + 15.87% 1 S -6.379 1.00 5 H + 5.57% 2 S 10.963 0.00 6 H + 1.39% 2 S 10.963 0.00 4 H + 1.39% 2 S 10.963 0.00 5 H + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000000 0.000000 -0.000289 + 2 Cl -0.000053 0.000000 -0.000028 + 3 H 0.000000 0.000361 0.000337 + 4 H 0.000000 -0.000361 0.000337 + 5 H 0.000000 -0.000000 -0.000329 + 6 Cl 0.000053 -0.000000 -0.000028 + ---------------------------------------- + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) C 14.84283684 + 2) Cl 64.93604097 + 3) H 1.20970312 + 4) H 1.20970312 + 5) H 1.21108720 + 6) Cl 64.93604118 + +============================================================= +=== CALCULATE ANALYTICAL SECOND DERIVATIVES OF THE ENERGY === +============================================================= + + +----------------------------------------------- +*** RESTART *** +*** CHECKING FOR HESSIAN ON RESTART FILE *** +@@@ WARNING: Cannot find section: Hessian +*** NO HESSIAN EXISTS ON RESTART FILE *** +*** HESSIAN FROM RESTART FILE IS NOT COMPLETE *** +*** FURTHER CALCULATIONS WILL BE DONE *** +----------------------------------------------- + ------------------------------------------------ + + This Analytical Second Derivatives Progam + was written for ADF by + + Stephen K. Wolff + + Scientific Computing & Modelling + + Vrije University + Theoretical Chemistry + De Boelelaan 1083 + 1081 HV Amsterdam + The Netherlands + + ------------------------------------------------ + + References: + =========== + + Attila Berces, Ross M. Dickson, Liangyou Fan + Heiko Jacobsen, David Swerhone, Tom Ziegler, + Computer Physics Communications 100 (1997) 247. + + Heiko Jacobsen, Attila Berces + David Swerhone, Tom Ziegler, + Computer Physics Communications 100 (1997) 263. + + Stephen K. Wolff + Int. J. Quantum Chem. 104 (2005) 645. + + ------------------------------------------------ + + <><><><><><><><><><><><><><><><><><><><><><><><><> + + SECOND DERIVATIVES INFORMATION: + ------------------------------- + + === PRINT + + EIGS, lprint_eigbas = F + U1, lprint_u1 = F + PARTS, lprint_parts = F + + === DEBUG + + ALL = F + B1 = F + DENSITIES = F + FIT = F + HESSIAN = F + NUMBERS = F + SYMMETRY = F + U1 = F + + === CPKS + + MAX_CPKS_ITERATIONS = 20 + U1_ACCURACY PARAMETER = 5.00 + U1 ACCURACY = 0.0000100 + + + Estimated peak private memory usage 100 MB per process + shared memory usage 49 MB per node + + <><><><><><><><><><><><><><><><><><><><><><><><><> + Handling 3 atoms per pass in write_denb1 + wr_gradb1 5750784.00000000 1048576000.00000 + +######## LOOPING OVER NUCLEI ######## + +========================== +###### NUCLEUS: 1 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 1 1 1 0.19471628D+00 + 1 1 2 0.11441539D-01 + 1 1 3 0.31710458D-03 + 1 1 4 0.50931445D-04 + 1 1 5 0.15790347D-05 +*** CPKS converged. +---------------------------------------------- + 1 2 1 0.17121462D-01 + 1 2 2 0.92487065D-03 + 1 2 3 0.82505113D-04 + 1 2 4 0.40670619D-05 +*** CPKS converged. +---------------------------------------------- + 1 3 1 0.17126735D-01 + 1 3 2 0.92210017D-03 + 1 3 3 0.83378497D-04 + 1 3 4 0.47345764D-04 + 1 3 5 0.18816194D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 2 Cl +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 2 1 1 0.63478690D-01 + 2 1 2 0.31030603D-02 + 2 1 3 0.57211329D-03 + 2 1 4 0.11177573D-03 + 2 1 5 0.19209870D-04 + 2 1 6 0.10436261D-04 + 2 1 7 0.35447317D-06 +*** CPKS converged. +---------------------------------------------- + 2 2 1 0.69248712D-02 + 2 2 2 0.21838330D-03 + 2 2 3 0.12411365D-04 + 2 2 4 0.46599702D-06 +*** CPKS converged. +---------------------------------------------- + 2 3 1 0.67959181D-02 + 2 3 2 0.67440588D-03 + 2 3 3 0.14107721D-03 + 2 3 4 0.24787013D-04 + 2 3 5 0.61238207D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 6 Cl +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 6 1 1 0.63478687D-01 + 6 1 2 0.31030586D-02 + 6 1 3 0.57211366D-03 + 6 1 4 0.11176717D-03 + 6 1 5 0.19215844D-04 + 6 1 6 0.10436529D-04 + 6 1 7 0.35447331D-06 +*** CPKS converged. +---------------------------------------------- + 6 2 1 0.69248906D-02 + 6 2 2 0.21838334D-03 + 6 2 3 0.12411095D-04 + 6 2 4 0.43659050D-06 +*** CPKS converged. +---------------------------------------------- + 6 3 1 0.67959290D-02 + 6 3 2 0.67440869D-03 + 6 3 3 0.14107789D-03 + 6 3 4 0.24785394D-04 + 6 3 5 0.61243023D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 3 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 3 1 1 0.22863098D-01 + 3 1 2 0.23647718D-02 + 3 1 3 0.45522054D-03 + 3 1 4 0.21454662D-04 + 3 1 5 0.21436246D-05 +*** CPKS converged. +---------------------------------------------- + 3 2 1 0.88777622D-01 + 3 2 2 0.27060257D-02 + 3 2 3 0.10069522D-02 + 3 2 4 0.12479496D-03 + 3 2 5 0.12721782D-04 + 3 2 6 0.79785119D-06 +*** CPKS converged. +---------------------------------------------- + 3 3 1 0.51603002D-01 + 3 3 2 0.23045300D-02 + 3 3 3 0.63131971D-03 + 3 3 4 0.16255715D-03 + 3 3 5 0.81296436D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 4 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 4 1 1 0.22863091D-01 + 4 1 2 0.23647719D-02 + 4 1 3 0.45508689D-03 + 4 1 4 0.21454640D-04 + 4 1 5 0.21429445D-05 +*** CPKS converged. +---------------------------------------------- + 4 2 1 0.88777617D-01 + 4 2 2 0.27060556D-02 + 4 2 3 0.10072605D-02 + 4 2 4 0.12479499D-03 + 4 2 5 0.12721807D-04 + 4 2 6 0.79778573D-06 +*** CPKS converged. +---------------------------------------------- + 4 3 1 0.51603031D-01 + 4 3 2 0.23041281D-02 + 4 3 3 0.63149873D-03 + 4 3 4 0.16255721D-03 + 4 3 5 0.81294810D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 5 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 5 1 1 0.23238382D-01 + 5 1 2 0.23848813D-02 + 5 1 3 0.53759839D-03 + 5 1 4 0.24873392D-04 + 5 1 5 0.24622738D-05 +*** CPKS converged. +---------------------------------------------- + 5 2 1 0.50255214D-02 + 5 2 2 0.37137118D-03 + 5 2 3 0.16187303D-04 + 5 2 4 0.98590879D-06 +*** CPKS converged. +---------------------------------------------- + 5 3 1 0.10259349D+00 + 5 3 2 0.41530740D-02 + 5 3 3 0.14521522D-02 + 5 3 4 0.17336216D-03 + 5 3 5 0.15461878D-04 + 5 3 6 0.93288621D-06 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + + +==================================================================== +*** DONE CALCULATING ANALYTICAL SECOND DERIVATIVES OF THE ENERGY *** +==================================================================== + + Mulliken charges used for AMS results%charges... +Scanning modes in range provided by user. +Scanning Mode: 7 + *** SCANMODE_forward_adf_ScanMode_7 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000030 -0.000000 -0.000289 + 2 Cl -0.000036 0.000000 -0.000028 + 3 H -0.000001 0.000362 0.000337 + 4 H -0.000001 -0.000362 0.000337 + 5 H -0.000000 0.000000 -0.000329 + 6 Cl 0.000070 -0.000000 -0.000028 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Old/New Frequency [cm-1]: -204.732058/ -191.690951 + + + + ===================== + CALCULATION RESULTS + ===================== + +Energy (hartree) -0.98932600 + +Gradients (hartree/bohr) + Index Atom d/dx d/dy d/dz + 1 C -0.0000000365 0.0000000025 -0.0001527013 + 2 Cl -0.0000280615 0.0000000020 -0.0000147306 + 3 H 0.0000000064 0.0001912487 0.0001781296 + 4 H 0.0000000044 -0.0001912499 0.0001781217 + 5 H 0.0000000051 -0.0000000010 -0.0001740872 + 6 Cl 0.0000280821 -0.0000000023 -0.0000147322 + + ----------------------- + Normal Mode Frequencies + ----------------------- + + Index Frequency (cm-1) Intensity (km/mol) + 7 -191.6910 690.4076 + 8 187.1290 10.9213 + 9 187.3507 10.8966 + 10 220.5048 0.0004 + 11 864.6491 0.0000 + 12 866.3671 0.0000 + 13 969.3398 32.9797 + 14 1346.5098 14.5597 + 15 1347.7023 14.9827 + 16 3057.2916 0.0000 + 17 3276.6980 6.6336 + 18 3277.7784 6.7635 + + Zero-point energy (Hartree): 0.0355 + + ------------ + Normal Modes + ------------ + + Number of removed rigid normal modes: 6 + + Mode: 7 Frequency (cm-1): -191.6910 Intensity (km/mol): 690.4076 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.969549 0.000000 -0.000000 + 2 Cl -0.164442 -0.000000 -0.000024 + 3 H -0.045505 0.000000 0.000000 + 4 H -0.045505 0.000000 -0.000000 + 5 H -0.041847 0.000000 -0.000000 + 6 Cl -0.164442 -0.000000 0.000024 + + Mode: 8 Frequency (cm-1): 187.1290 Intensity (km/mol): 10.9213 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000000 -0.487624 -0.000014 + 2 Cl -0.000000 0.105140 0.000003 + 3 H 0.000000 -0.496923 -0.000412 + 4 H 0.000000 -0.496923 0.000384 + 5 H 0.000000 -0.496234 -0.000014 + 6 Cl 0.000000 0.105140 0.000003 + + Mode: 9 Frequency (cm-1): 187.3507 Intensity (km/mol): 10.8966 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 0.000014 -0.487742 + 2 Cl 0.001698 -0.000003 0.105158 + 3 H 0.000000 -0.000462 -0.496319 + 4 H 0.000000 0.000490 -0.496319 + 5 H -0.000001 0.000014 -0.497313 + 6 Cl -0.001698 -0.000003 0.105158 + + Mode: 10 Frequency (cm-1): 220.5048 Intensity (km/mol): 0.0004 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000001 0.000001 -0.009378 + 2 Cl -0.706925 -0.000000 0.002016 + 3 H -0.000122 -0.006131 -0.012951 + 4 H -0.000122 0.006132 -0.012953 + 5 H 0.000244 -0.000001 -0.002478 + 6 Cl 0.706926 -0.000000 0.002021 + + Mode: 11 Frequency (cm-1): 864.6491 Intensity (km/mol): 0.0000 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 0.000000 -0.000000 + 2 Cl 0.000000 0.008122 0.000000 + 3 H 0.707061 -0.000000 -0.000000 + 4 H -0.707059 0.000000 0.000000 + 5 H -0.000002 0.000000 -0.000000 + 6 Cl -0.000000 -0.008122 -0.000000 + + Mode: 12 Frequency (cm-1): 866.3671 Intensity (km/mol): 0.0000 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000169 0.000000 0.000000 + 2 Cl 0.000121 0.000000 -0.008122 + 3 H -0.410214 0.000000 -0.000000 + 4 H -0.410218 -0.000000 -0.000000 + 5 H 0.814440 -0.000000 -0.000000 + 6 Cl 0.000109 -0.000000 0.008122 + + Mode: 13 Frequency (cm-1): 969.3398 Intensity (km/mol): 32.9797 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.015405 -0.000000 0.000000 + 2 Cl 0.022301 0.000000 0.000029 + 3 H -0.575526 0.000000 0.000000 + 4 H -0.575526 -0.000000 0.000000 + 5 H -0.579921 0.000000 -0.000000 + 6 Cl 0.022301 0.000000 -0.000029 + + Mode: 14 Frequency (cm-1): 1346.5098 Intensity (km/mol): 14.5597 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 -0.006786 0.093292 + 2 Cl -0.000003 0.000016 -0.000218 + 3 H 0.000000 0.393131 -0.614059 + 4 H 0.000000 -0.372174 -0.558376 + 5 H -0.000000 0.058701 0.076725 + 6 Cl 0.000003 0.000016 -0.000218 + + Mode: 15 Frequency (cm-1): 1347.7023 Intensity (km/mol): 14.9827 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 0.093344 0.006788 + 2 Cl -0.000000 -0.000227 -0.000016 + 3 H 0.000000 -0.116479 0.340046 + 4 H -0.000000 -0.172081 -0.425357 + 5 H -0.000000 -0.807138 0.005587 + 6 Cl 0.000000 -0.000227 -0.000016 + + Mode: 16 Frequency (cm-1): 3057.2916 Intensity (km/mol): 0.0000 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 0.000024 -0.000266 + 2 Cl -0.000248 -0.000000 -0.000001 + 3 H 0.000000 0.500900 0.289100 + 4 H 0.000000 -0.501155 0.289213 + 5 H 0.000000 -0.000029 -0.575082 + 6 Cl 0.000248 -0.000000 -0.000001 + + Mode: 17 Frequency (cm-1): 3276.6980 Intensity (km/mol): 6.6336 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000000 -0.101818 0.002868 + 2 Cl -0.000000 0.000277 -0.000008 + 3 H 0.000000 0.594805 0.353295 + 4 H -0.000000 0.614661 -0.363879 + 5 H 0.000000 -0.016358 -0.023026 + 6 Cl 0.000000 0.000277 -0.000008 + + Mode: 18 Frequency (cm-1): 3277.7784 Intensity (km/mol): 6.7635 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000000 0.002864 0.101821 + 2 Cl -0.000002 -0.000008 -0.000277 + 3 H -0.000000 -0.374047 -0.199916 + 4 H -0.000000 0.340011 -0.179711 + 5 H 0.000000 0.000480 -0.813537 + 6 Cl 0.000002 -0.000008 -0.000277 + +PES point character: Geometry corresponds to a transition state. + (Hint: Very small negative frequencies do not count towards being a + transition state, as they usually indicate noise on a very flat PES. See + the PESPointCharacter%NegativeFrequenciesTolerance keyword documentation.) + + + + + ============================ + Statistical Thermal Analysis *** ideal gas assumed *** + ============================ + + Pressure: 1.000000 atm. + Temperature: 298.150000 K + + + + Moments of Inertia [amu*bohr^2] and principal axis + ================================================== + + 12.7416 1397.8583 1397.8583 + ------------------------------------------------ + -1.0000 0.0000 0.0000 + 0.0000 -1.0000 0.0000 + 0.0000 0.0000 1.0000 + + + The rotational contribution to the molecular entropy includes + a term, dependent on the symmetry number sigma. The results + reported below were computed using sigma = 6, determined from + the point group symmetry of the input geometry (D(3H)). + If this is not the correct symmetry, try symmetrizing the molecule before + running the calculation (note: linear molecules should be aligned along one + of the Cartesian axes). + Contributions from frequencies below 20 1/cm are not included in vibrational sums. + Their contributions, if any, are reported separately. + + + Temp Transl Rotat Vibrat Total + ---- ------ ----- ------ ----- + + 298.15 Entropy (cal/mol-K): 39.232 21.164 6.936 67.332 + Nuclear Internal Energy (kcal/mol): 0.889 0.889 23.479 25.257 + Constant Volume Heat Capacity (cal/mol-K): 2.981 2.981 7.288 13.249 + (c) Constant Volume Heat Capacity (cal/mol-K): 2.981 2.981 7.125 13.086 + + Summary of energy terms + hartree eV kcal/mol kJ/mol + -------------------- ----------- ---------- ----------- + Energy from Engine: -0.989326004684449 -26.9209 -620.81 -2597.48 + Nuclear Internal Energy: 0.040249171848485 1.0952 25.26 105.67 + (c) Nuclear Internal Energy: 0.040144952792273 1.0924 25.19 105.40 + Internal Energy U: -0.949076832835964 -25.8257 -595.55 -2491.80 + pV/n = RT: 0.000944186013486 0.0257 0.59 2.48 + Enthalpy H: -0.948132646822479 -25.8000 -594.96 -2489.32 + -T*S: -0.031991504221105 -0.8705 -20.07 -83.99 + (c) -T*S: -0.031992162480385 -0.8706 -20.08 -84.00 + Gibbs free energy: -0.980124151043583 -26.6705 -615.04 -2573.32 + + + + (c) The properties marked with this symbol have been corrected using 'low vibrational frequency free rotor + interpolation corrections'. For those terms all positive frequencies are used (also ones below 20 1/cm), + but the contribution to the partition function of small vibrational frequencies is modified as described + in the following paper: + S. Grimme, 'Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory' + (Chem. Eur. J. 2012, 18, 9955-9964) + Configuration: Dampener Frequency : 100.000 1/cm + Dampener Alpha : 4.000 + Averaging Moment of Inertia : 1.000E-44 kg m2 + +-------------- +Atomic charges +-------------- + Index Atom Charge + 1 C -0.7897 + 2 Cl -0.5805 + 3 H 0.3166 + 4 H 0.3166 + 5 H 0.3175 + 6 Cl -0.5805 + + +Dipole moment vector (Debye): 0.00000229 0.00000006 -0.00150919 + magnitude (Debye): 0.00150919 + + +Final PES point is a transition state. Transition state search successful! + + +AMS application finished. Exiting. +NORMAL TERMINATION + Total cpu time: 16.57 + Total system time: 1.53 + Total elapsed time: 24.00 diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.pid b/test/fixtures/chloromethane_sn2_ts/ts sn2.pid new file mode 100644 index 00000000..17a00fee --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.pid @@ -0,0 +1,34 @@ +# status: ready +# pid: 86252 +# hostname: localhost +# username: +# jobscript: +# prolog: +# epilog: +# jobdir: $HOME/jobs +# fakejob: 0 +# comparewithtarget: ok +# error: 0 +# warning: 0 +# runcmd: sh "$job" "NSCM=$options ; export NSCM" +# plamscmd: local:*,1 +# batch: yes +# options: +# killcmd: killall $pid +# jobstatuscmd: ps -e | grep -w $pid | grep -v grep +# sysstatuscmd: uptime +# pidfile: no +# label: Sequential +# logfile: logfile +# backup: +# whenready: +# scmjobid: 1696851008702-46476 +# paused: 0 +# remoteprefix: +# jobtype: .adf +# mtime: 1696851040 +# cloudinit: +# cloudid: +# copyback: +# privatesshkeypath: +# comments: diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/CreateAtoms.out b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/CreateAtoms.out new file mode 100644 index 00000000..f080fbc8 --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/CreateAtoms.out @@ -0,0 +1,1982 @@ + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + dirac file name: + /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/Dirac/C.1s + + + + ************************************************************************** + * DIRAC 2022.103 RunTime: Oct09-2023 13:30:17 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + CARBON ATOM 1s CORE RELATIVISTIC, Point Nuc, A and c from li + N J RN H ZN XION ANUC CLIGHT + 5000 4100.00000000197.36710137 6.00000000 0.00000000 12.000000 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 1 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -5.000 2.000 0.00000 + 2.0 0.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 1.5 -1.000 0.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 26 DENSITY AVERAGING 0.3000 + MAXIMUM ERROR IN R.V(R) IS 0.55010513E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.600000E+01 -0.610129E+01 -0.585189E+02 -0.876464E+02 -0.211985E+02 -0.372876E+02 0.164808E-14 + + + DIRAC CALCULATION +1 CARBON ATOM 1s CORE RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.9959611E+01 0.1355092E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.4708542E+00 0.1106918E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.1687896E+00 0.8770186E-06 + 2P3/2 2.0 1.0 1.5 0.000 -0.1684646E+00 0.8770830E-06 + + + NUCLEAR CHARGE= 6.000000 + INTEGRAL OF CHARGE DENSITY= 6.000000 + SUM OF THE ORBITAL ENERGIES= -21.1985 + TOTAL ENERGY= -37.2876 + KINETIC ENERGY= 37.3204 + NUCLEAR ATTRACTION ENERGY= -87.6464 + ELECTRON REPULSION ENERGY= 17.6144 + EXCHANGE ENERGY= -4.5760 + + Carbon (DZ, 1s frozen) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s + Carbon (DZ, 1s frozen) + Core Potentials: + file : /tmp/amstmp_ams_kid0.1517504222/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: VWN + Gradient Corrections: --- + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 4 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 5 + ----------------------- + 1 S 5.400000 + 2 S 1.240000 + 2 S 1.980000 + 2 P 0.960000 + 2 P 2.200000 + + Frozen Core Shells + ------------------ + S: 1 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 5.400 1 + 0 0 0 1 1.240 2 + 0 0 0 1 1.980 3 + 1 0 0 0 0.960 4 + 0 1 0 0 0.960 5 + 0 0 1 0 0.960 6 + 1 0 0 0 2.200 7 + 0 1 0 0 2.200 8 + 0 0 1 0 2.200 9 + + Total number of charge fitting functions (nprimf) 82 + Total number of Cartesian basis functions (naos) 9 + Total number of Cartesian core functions (ncos) 1 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 5.400 1 + 0 0 0 1 1.240 2 + 0 0 0 1 1.980 3 + 1 0 0 0 0.960 4 + 0 1 0 0 0.960 5 + 0 0 1 0 0.960 6 + 1 0 0 0 2.200 7 + 0 1 0 0 2.200 8 + 0 0 1 0 2.200 9 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 45 45 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 68 max: 68 + + Total nr. of points: 68 + Nr. of blocks: 1 + Block length: 68 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 1.99999999948618 + Relative Error: -2.569E-10 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 140 max: 140 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -2.5164) ( 0.00 -0.9879) + P :1...2 ( 2.00 -2.2831) ( 0.00 -0.9523) + + CYCLE 2 + SCF Error: norm([F,P])= 0.960645301987, max([F,P])= 0.851325061988 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.1780) ( 0.00 0.8257) + P :1...2 ( 2.00 0.0804) ( 0.00 0.8515) + + CYCLE 3 + SDIIS (wt 0.000): 0.4220 0.5780 + A-DIIS (wt 1.000): 0.2131 0.7869 + DIIS coefficients: 0.2131 0.7869 + SCF Error: norm([F,P])= 0.701489587342, max([F,P])= 0.611019081145 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.6347) ( 0.00 0.3799) + P :1...2 ( 2.00 -0.3272) ( 0.00 0.3367) + + CYCLE 4 + SDIIS (wt 0.000): 0.2595 0.7405 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.246214283804, max([F,P])= 0.204605615018 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.4204) ( 0.00 0.5449) + P :1...2 ( 2.00 -0.1252) ( 0.00 0.5195) + + CYCLE 5 + SDIIS (wt 0.000): 0.4452 0.5548 + A-DIIS (wt 1.000): 0.3619 0.6381 + DIIS coefficients: 0.3619 0.6381 + SCF Error: norm([F,P])= 0.197599865654, max([F,P])= 0.165782303331 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5212) ( 0.00 0.4582) + P :1...2 ( 2.00 -0.2179) ( 0.00 0.4209) + + CYCLE 6 + SDIIS (wt 0.778): 0.1227 0.8773 + A-DIIS (wt 0.222): 0.0000 1.0000 + DIIS coefficients: 0.0955 0.9045 + SCF Error: norm([F,P])= 0.027641573860, max([F,P])= 0.022979705586 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5058) ( 0.00 0.4702) + P :1...2 ( 2.00 -0.2034) ( 0.00 0.4343) + + CYCLE 7 + SDIIS (wt 0.968): -0.0260 1.0260 + A-DIIS (wt 0.032): 0.0000 1.0000 + DIIS coefficients: -0.0251 1.0251 + SCF Error: norm([F,P])= 0.005001512209, max([F,P])= 0.004172077002 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5081) ( 0.00 0.4683) + P :1...2 ( 2.00 -0.2056) ( 0.00 0.4321) + + CYCLE 8 + SDIIS (wt 1.000): -0.0053 1.0053 + DIIS coefficients: -0.0053 1.0053 + SCF Error: norm([F,P])= 0.000146148968, max([F,P])= 0.000122666276 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5080) ( 0.00 0.4683) + P :1...2 ( 2.00 -0.2055) ( 0.00 0.4321) + + CYCLE 9 + SDIIS (wt 1.000): -0.0094 1.0094 + DIIS coefficients: -0.0094 1.0094 + SCF Error: norm([F,P])= 0.000001357032, max([F,P])= 0.000001132061 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5080) ( 0.00 0.4683) + P :1...2 ( 2.00 -0.2055) ( 0.00 0.4321) + + CYCLE 10 + SDIIS (wt 1.000): 0.0059 0.9941 + DIIS coefficients: 0.0059 0.9941 + SCF Error: norm([F,P])= 0.000000008041, max([F,P])= 0.000000006685 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.5080) ( 0.00 0.4683) + P :1...2 ( 2.00 -0.2055) ( 0.00 0.4321) + + SCF CONVERGED + + CYCLE 11 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): 0.0032 0.9968 + DIIS coefficients: 0.0032 0.9968 + SCF Error: norm([F,P])= 0.000000000026, max([F,P])= 0.000000000022 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.50804591448884E+00 -13.825 3.43E-10 + 2 0.000 0.46834822544699E+00 12.744 + P + 1 2.000 -0.20553318204103E+00 -5.593 3.26E-10 + 2 0.000 0.43213296395784E+00 11.759 + + + Partially Occupied: + 1 P -0.20553318204103E+00 + + HOMO : 1 S -0.50804591448884E+00 + LUMO : 2 P 0.43213296395784E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.50804591448884E+00 -13.8246 + P 1 2.00 -0.20553318204103E+00 -5.5928 + P 2 0.00 0.43213296395784E+00 11.7589 + S 2 0.00 0.46834822544699E+00 12.7444 + + + Scaled ZORA Orbital Energies of the Core Orbitals: + ================================================== + + (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) + + AtomType Orbital Atom E (au) E (eV) + -------- ------- ---- -------------------- ---------------- + C 1S 1 -0.99571453421156E+01 -270.948 + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 2.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 0.0006 0.9028 1.0966 0.3610 0.3610 0.3610 0.3057 0.3057 0.3057 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) C 14.62326218 + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + dirac file name: + /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/Dirac/Cl.2p + + + + ************************************************************************** + * DIRAC 2022.103 RunTime: Oct09-2023 13:30:18 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + CHLORINE ATOM 2p CORE RELATIVISTIC, Point Nuc, A and c from + N J RN H ZN XION ANUC CLIGHT + 5000 7100.00000000197.36710137 17.00000000 0.00000000 34.968852 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 4 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -600.000 2.000 0.00000 + 2.0 0.0 0.5 -75.000 2.000 0.00000 + 2.0 1.0 0.5 -70.000 2.000 0.00000 + 2.0 1.0 1.5 -70.000 4.000 0.00000 + 3.0 0.0 0.5 -25.000 2.000 0.00000 + 3.0 1.0 0.5 -0.250 2.000 0.00000 + 3.0 1.0 1.5 -0.250 3.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 34 DENSITY AVERAGING 0.3000 + MAXIMUM ERROR IN R.V(R) IS 0.96545337E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.170000E+02 -0.355868E+02 -0.728451E+03 -0.109993E+04 -0.265430E+03 -0.460064E+03 0.533413E-13 + + + DIRAC CALCULATION +1 CHLORINE ATOM 2p CORE RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.1009040E+03 0.2186076E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.9246960E+01 0.1636200E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.7080253E+01 0.2467601E-05 + 2P3/2 2.0 1.0 1.5 4.000 -0.7017706E+01 0.2480606E-05 + 3S1/2 3.0 0.0 0.5 2.000 -0.7283443E+00 0.2321825E-06 + 3P1/2 3.0 1.0 0.5 2.000 -0.2907052E+00 0.1166284E-06 + 3P3/2 3.0 1.0 1.5 3.000 -0.2860506E+00 0.1114993E-06 + + + NUCLEAR CHARGE= 17.000000 + INTEGRAL OF CHARGE DENSITY= 17.000000 + SUM OF THE ORBITAL ENERGIES= -265.4295 + TOTAL ENERGY= -460.0643 + KINETIC ENERGY= 463.0218 + NUCLEAR ATTRACTION ENERGY= -1099.9274 + ELECTRON REPULSION ENERGY= 203.5315 + EXCHANGE ENERGY= -26.6901 + + Chlorine (DZ, 2p frozen) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p + Chlorine (DZ, 2p frozen) + Core Potentials: + file : /tmp/amstmp_ams_kid0.1517504222/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: VWN + Gradient Corrections: --- + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2 + P 5 + D 0 + F 0 + ------------------------------------------------- + + Total: 7 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (Cl) + ============== + + Valence Basis Sets: 7 + ----------------------- + 1 S 14.550000 + 2 S 5.600000 + 2 P 6.650000 + 3 S 1.750000 + 3 S 2.900000 + 3 P 1.300000 + 3 P 2.450000 + + Frozen Core Shells + ------------------ + S: 2 + P: 1 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + Cl 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 14.550 1 + Core 0 0 0 1 5.600 2 + Core 1 0 0 0 6.650 3 + Core 0 1 0 0 6.650 4 + Core 0 0 1 0 6.650 5 + 0 0 0 2 1.750 6 + 0 0 0 2 2.900 7 + 1 0 0 1 1.300 8 + 0 1 0 1 1.300 9 + 0 0 1 1 1.300 10 + 1 0 0 1 2.450 11 + 0 1 0 1 2.450 12 + 0 0 1 1 2.450 13 + + Total number of charge fitting functions (nprimf) 103 + Total number of Cartesian basis functions (naos) 13 + Total number of Cartesian core functions (ncos) 5 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + Cl 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 14.550 1 + Core 0 0 0 1 5.600 2 + Core 1 0 0 0 6.650 3 + Core 0 1 0 0 6.650 4 + Core 0 0 1 0 6.650 5 + 0 0 0 2 1.750 6 + 0 0 0 2 2.900 7 + 1 0 0 1 1.300 8 + 0 1 0 1 1.300 9 + 0 0 1 1 1.300 10 + 1 0 0 1 2.450 11 + 0 1 0 1 2.450 12 + 0 0 1 1 2.450 13 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 91 91 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 85 max: 85 + + Total nr. of points: 85 + Nr. of blocks: 1 + Block length: 85 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 9.99999998703262 + Relative Error: -1.297E-09 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 190 max: 190 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -4.4625) ( 0.00 -2.1534) + P :1...2 ( 5.00 -3.8619) ( 0.00 -1.8668) + + CYCLE 2 + SCF Error: norm([F,P])= 1.604946351681, max([F,P])= 1.108746558764 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.2798) ( 0.00 1.0281) + P :1...2 ( 5.00 0.0424) ( 0.00 0.8474) + + CYCLE 3 + SDIIS (wt 0.000): 0.4883 0.5117 + A-DIIS (wt 1.000): 0.3465 0.6535 + DIIS coefficients: 0.3465 0.6535 + SCF Error: norm([F,P])= 1.531488649410, max([F,P])= 0.936127336510 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.9090) ( 0.00 0.4685) + P :1...2 ( 5.00 -0.4432) ( 0.00 0.3363) + + CYCLE 4 + SDIIS (wt 0.000): 0.1924 0.8076 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.365520765700, max([F,P])= 0.200228274602 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.6540) ( 0.00 0.6456) + P :1...2 ( 5.00 -0.2318) ( 0.00 0.4837) + + CYCLE 5 + SDIIS (wt 0.000): 0.4932 0.5068 + A-DIIS (wt 1.000): 0.4667 0.5333 + DIIS coefficients: 0.4667 0.5333 + SCF Error: norm([F,P])= 0.355704010766, max([F,P])= 0.201022341838 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7721) ( 0.00 0.5544) + P :1...2 ( 5.00 -0.3270) ( 0.00 0.4036) + + CYCLE 6 + SDIIS (wt 0.929): 0.0406 0.9594 + A-DIIS (wt 0.071): 0.0000 1.0000 + DIIS coefficients: 0.0377 0.9623 + SCF Error: norm([F,P])= 0.015068347216, max([F,P])= 0.008051050079 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7665) ( 0.00 0.5581) + P :1...2 ( 5.00 -0.3223) ( 0.00 0.4066) + + CYCLE 7 + SDIIS (wt 1.000): 0.0713 0.9287 + DIIS coefficients: 0.0713 0.9287 + SCF Error: norm([F,P])= 0.001157589095, max([F,P])= 0.000668422180 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7669) ( 0.00 0.5578) + P :1...2 ( 5.00 -0.3226) ( 0.00 0.4063) + + CYCLE 8 + SDIIS (wt 1.000): -0.0124 1.0124 + DIIS coefficients: -0.0124 1.0124 + SCF Error: norm([F,P])= 0.000014158016, max([F,P])= 0.000007840757 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7669) ( 0.00 0.5578) + P :1...2 ( 5.00 -0.3226) ( 0.00 0.4063) + + CYCLE 9 + SDIIS (wt 1.000): 0.0085 0.9915 + DIIS coefficients: 0.0085 0.9915 + SCF Error: norm([F,P])= 0.000000121307, max([F,P])= 0.000000066948 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7669) ( 0.00 0.5578) + P :1...2 ( 5.00 -0.3226) ( 0.00 0.4063) + + CYCLE 10 + SDIIS (wt 1.000): 0.0006 0.9994 + DIIS coefficients: 0.0006 0.9994 + SCF Error: norm([F,P])= 0.000000000074, max([F,P])= 0.000000000041 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -0.7669) ( 0.00 0.5578) + P :1...2 ( 5.00 -0.3226) ( 0.00 0.4063) + + SCF CONVERGED + + CYCLE 11 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): 0.0006 0.9994 + DIIS coefficients: 0.0006 0.9994 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.76686422369124E+00 -20.867 7.37E-13 + 2 0.000 0.55780169692435E+00 15.179 + P + 1 5.000 -0.32259564951549E+00 -8.778 6.53E-13 + 2 0.000 0.40631359334316E+00 11.056 + + + Partially Occupied: + 1 P -0.32259564951549E+00 + + HOMO : 1 S -0.76686422369124E+00 + LUMO : 2 P 0.40631359334316E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.76686422369124E+00 -20.8674 + P 1 5.00 -0.32259564951549E+00 -8.7783 + P 2 0.00 0.40631359334316E+00 11.0564 + S 2 0.00 0.55780169692435E+00 15.1786 + + + Scaled ZORA Orbital Energies of the Core Orbitals: + ================================================== + + (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) + + AtomType Orbital Atom E (au) E (eV) + -------- ------- ---- -------------------- ---------------- + Cl 1S 1 -0.10074227984740E+03 -2741.337 + 2S 1 -0.92508596763263E+01 -251.729 + 2P 1 -0.70402081253013E+01 -191.574 + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 Cl 0.0000 2.0000 5.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 Cl -0.0039 -0.0192 0.0293 0.0293 0.0293 0.7530 1.2701 0.6505 0.6505 0.6505 + 0.9868 0.9868 0.9868 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) Cl 64.66029693 + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + dirac file name: + /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/Dirac/H + + + + ************************************************************************** + * DIRAC 2022.103 RunTime: Oct09-2023 13:30:19 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc + N J RN H ZN XION ANUC CLIGHT + 5000 1100.00000000197.36710137 1.00000000 0.00000000 1.007825 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -1.000 1.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 32 DENSITY AVERAGING 0.2400 + MAXIMUM ERROR IN R.V(R) IS 0.79874357E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.100000E+01 -0.266614E+00 -0.619969E+00 -0.910779E+00 -0.203940E+00 -0.415998E+00 0.337036E-17 + + + DIRAC CALCULATION +1 HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 1.000 -0.2039397E+00 0.2720093E-06 + + + NUCLEAR CHARGE= 1.000000 + INTEGRAL OF CHARGE DENSITY= 1.000000 + SUM OF THE ORBITAL ENERGIES= -0.2039 + TOTAL ENERGY= -0.4160 + KINETIC ENERGY= 0.4160 + NUCLEAR ATTRACTION ENERGY= -0.9108 + ELECTRON REPULSION ENERGY= 0.2787 + EXCHANGE ENERGY= -0.2000 + + Hydrogen (DZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H + Hydrogen (DZ) + Core Potentials: + file : /tmp/amstmp_ams_kid0.1517504222/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: VWN + Gradient Corrections: --- + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 2 + ----------------------- + 1 S 0.760000 + 1 S 1.280000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 0.760 1 + 0 0 0 0 1.280 2 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 2 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 0.760 1 + 0 0 0 0 1.280 2 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 3 3 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 64 max: 64 + + Total nr. of points: 64 + Nr. of blocks: 1 + Block length: 64 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 120 max: 120 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.4983) ( 0.00 0.1718) + + CYCLE 2 + SCF Error: norm([F,P])= 0.048212510344, max([F,P])= 0.048212510344 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2168) ( 0.00 0.4195) + + CYCLE 3 + SDIIS (wt 0.000): 0.1491 0.8509 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.008444985000, max([F,P])= 0.008444985000 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2375) ( 0.00 0.4001) + + CYCLE 4 + SDIIS (wt 0.996): 0.1443 0.8557 + A-DIIS (wt 0.004): 0.0000 1.0000 + DIIS coefficients: 0.1436 0.8564 + SCF Error: norm([F,P])= 0.001423611396, max([F,P])= 0.001423611396 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2344) ( 0.00 0.4029) + + CYCLE 5 + SDIIS (wt 1.000): 0.0018 0.9982 + DIIS coefficients: 0.0018 0.9982 + SCF Error: norm([F,P])= 0.000002540106, max([F,P])= 0.000002540106 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2344) ( 0.00 0.4029) + + CYCLE 6 + SDIIS (wt 1.000): -0.0002 1.0002 + DIIS coefficients: -0.0002 1.0002 + SCF Error: norm([F,P])= 0.000000000445, max([F,P])= 0.000000000445 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2344) ( 0.00 0.4029) + + SCF CONVERGED + + CYCLE 7 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.23441589671729E+00 -6.379 2.57E-14 + 2 0.000 0.40286631504543E+00 10.963 + + + Partially Occupied: + 1 S -0.23441589671729E+00 + + LUMO : 2 S 0.40286631504543E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 0.6931 0.3069 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) H 0.91961027 + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/C.1s", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5D411F81.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "Cl m=34.9688520000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/Cl.2p", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.19D0348F.Cl + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /Applications/AMS2022.103.app/Contents/Resources/amshome/atomicdata/ADF/ZORA/DZ/H", + "CorePotentials": { + "_1": [], + "_h": "/tmp/amstmp_ams_kid0.1517504222/t12.rel" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 2 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h + Using the following fragment file: /Users/yumanhordijk/Koen/temporary_going_to_ + delete/ts sn2.results/t21.5B7673A7.H diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/adf.rkf b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/adf.rkf new file mode 100644 index 00000000..01014083 Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/adf.rkf differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/ams.rkf b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/ams.rkf new file mode 100644 index 00000000..2629ceac Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/ams.rkf differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/output.xyz b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/output.xyz new file mode 100644 index 00000000..6188b13e --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/output.xyz @@ -0,0 +1,8 @@ +6 +CH3Cl2 optimized with ADF in AMS. + C 0.00000000000000 -0.00000000000000 0.00000000000000 + Cl 2.36039725477269 0.00000000000000 -0.00000000000000 + H 0.00000000000000 0.94078657935689 0.54316338446915 + H 0.00000000000000 -0.94078657935689 0.54316338446915 + H 0.00000000000000 0.00000000000000 -1.08632676893831 + Cl -2.36039725477269 0.00000000000000 -0.00000000000000 diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t12.rel b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t12.rel new file mode 100644 index 00000000..93cb3149 Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t12.rel differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.19D0348F.Cl b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.19D0348F.Cl new file mode 100644 index 00000000..9c998b3c Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.19D0348F.Cl differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5B7673A7.H b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5B7673A7.H new file mode 100644 index 00000000..3cf09e22 Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5B7673A7.H differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5D411F81.C b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5D411F81.C new file mode 100644 index 00000000..1e1b3f2b Binary files /dev/null and b/test/fixtures/chloromethane_sn2_ts/ts sn2.results/t21.5D411F81.C differ diff --git a/test/fixtures/chloromethane_sn2_ts/ts sn2.run b/test/fixtures/chloromethane_sn2_ts/ts sn2.run new file mode 100644 index 00000000..ad3cc315 --- /dev/null +++ b/test/fixtures/chloromethane_sn2_ts/ts sn2.run @@ -0,0 +1,29 @@ +#!/bin/sh + +"$AMSBIN/ams" << eor + +Task TransitionStateSearch +Properties + NormalModes Yes +End +System + Atoms + C 0.0 0.0 0.0 + Cl 2.4 0.0 0.0 + H 0.0 0.90540836 0.5227377600000001 + H 0.0 -0.90540836 0.5227377600000001 + H 0.0 0.0 -1.04547552 + Cl -2.4 0.0 -0.0 + End + Charge -1 + BondOrders + 1 3 1.0 + 1 4 1.0 + 1 5 1.0 + End +End + +Engine ADF +EndEngine +eor + diff --git a/test/fixtures/radical_addition_ts/geometry/CreateAtoms.out b/test/fixtures/radical_addition_ts/geometry/CreateAtoms.out new file mode 100644 index 00000000..41f33d5e --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/CreateAtoms.out @@ -0,0 +1,32626 @@ + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/C + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:08 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + CARBON ATOM all electron RELATIVISTIC, Point Nuc, A and c fr + N J RN H ZN XION ANUC CLIGHT + 5000 4100.00000000197.36710137 6.00000000 0.00000000 12.000000 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -5.000 2.000 0.00000 + 2.0 0.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 1.5 -1.000 0.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 26 DENSITY AVERAGING 0.3000 + MAXIMUM ERROR IN R.V(R) IS 0.55010513E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.600000E+01 -0.610129E+01 -0.585189E+02 -0.876464E+02 -0.211985E+02 -0.372876E+02 0.164808E-14 + + + DIRAC CALCULATION +1 CARBON ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.9959611E+01 0.1355092E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.4708542E+00 0.1106918E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.1687896E+00 0.8770186E-06 + 2P3/2 2.0 1.0 1.5 0.000 -0.1684646E+00 0.8770830E-06 + + + NUCLEAR CHARGE= 6.000000 + INTEGRAL OF CHARGE DENSITY= 6.000000 + SUM OF THE ORBITAL ENERGIES= -21.1985 + TOTAL ENERGY= -37.2876 + KINETIC ENERGY= 37.3204 + NUCLEAR ATTRACTION ENERGY= -87.6464 + ELECTRON REPULSION ENERGY= 17.6144 + EXCHANGE ENERGY= -4.5760 + + Carbon (TZ2P) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C + Carbon (TZ2P) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 7.680000 + 1 S 5.000000 + 2 S 1.280000 + 2 S 2.100000 + 2 S 4.600000 + 2 P 0.820000 + 2 P 1.480000 + 2 P 2.940000 + 3 D 2.200000 + 4 F 3.300000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 7.680 1 + 0 0 0 0 5.000 2 + 0 0 0 1 1.280 3 + 0 0 0 1 2.100 4 + 0 0 0 1 4.600 5 + 1 0 0 0 0.820 6 + 0 1 0 0 0.820 7 + 0 0 1 0 0.820 8 + 1 0 0 0 1.480 9 + 0 1 0 0 1.480 10 + 0 0 1 0 1.480 11 + 1 0 0 0 2.940 12 + 0 1 0 0 2.940 13 + 0 0 1 0 2.940 14 + 2 0 0 0 2.200 15 + 1 1 0 0 2.200 16 + 1 0 1 0 2.200 17 + 0 2 0 0 2.200 18 + 0 1 1 0 2.200 19 + 0 0 2 0 2.200 20 + 3 0 0 0 3.300 21 + 2 1 0 0 3.300 22 + 2 0 1 0 3.300 23 + 1 2 0 0 3.300 24 + 1 1 1 0 3.300 25 + 1 0 2 0 3.300 26 + 0 3 0 0 3.300 27 + 0 2 1 0 3.300 28 + 0 1 2 0 3.300 29 + 0 0 3 0 3.300 30 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 30 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 7.680 1 + 0 0 0 0 5.000 2 + 0 0 0 1 1.280 3 + 0 0 0 1 2.100 4 + 0 0 0 1 4.600 5 + 1 0 0 0 0.820 6 + 0 1 0 0 0.820 7 + 0 0 1 0 0.820 8 + 1 0 0 0 1.480 9 + 0 1 0 0 1.480 10 + 0 0 1 0 1.480 11 + 1 0 0 0 2.940 12 + 0 1 0 0 2.940 13 + 0 0 1 0 2.940 14 + 2 0 0 0 2.200 15 + 1 1 0 0 2.200 16 + 1 0 1 0 2.200 17 + 0 2 0 0 2.200 18 + 0 1 1 0 2.200 19 + 0 0 2 0 2.200 20 + 3 0 0 0 3.300 21 + 2 1 0 0 3.300 22 + 2 0 1 0 3.300 23 + 1 2 0 0 3.300 24 + 1 1 1 0 3.300 25 + 1 0 2 0 3.300 26 + 0 3 0 0 3.300 27 + 0 2 1 0 3.300 28 + 0 1 2 0 3.300 29 + 0 0 3 0 3.300 30 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 465 465 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 72 max: 72 + + Total nr. of points: 72 + Nr. of blocks: 1 + Block length: 72 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 160 max: 160 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...5 ( 2.00 -18.0043) ( 2.00 -4.4778) ( 0.00 -1.9487) ( 0.00 0.6764) + ( 0.00 42.5219) + P :1...3 ( 2.00 -4.5000) ( 0.00 -1.9811) ( 0.00 -1.0851) + D :1...1 ( 0.00 -1.9800) + F :1...1 ( 0.00 0.4946) + + CYCLE 2 + SDIIS (wt 0.000): 1.0000 0.0000 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 4.484506061533, max([F,P])= 3.330744482115 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -7.7946) ( 2.00 -0.0503) ( 0.00 0.8480) + P :1...2 ( 2.00 0.1031) ( 0.00 0.5897) + D :1...1 ( 0.00 1.7552) + F :1...1 ( 0.00 4.6360) + + CYCLE 3 + SDIIS (wt 0.000): 0.2185 0.7815 + A-DIIS (wt 1.000): 0.1236 0.8764 + DIIS coefficients: 0.1236 0.8764 + SCF Error: norm([F,P])= 1.638459625295, max([F,P])= 1.316778401665 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.9894) ( 2.00 -0.9435) ( 0.00 0.1226) + P :1...2 ( 2.00 -0.6385) ( 0.00 0.0246) + D :1...1 ( 0.00 0.8395) + F :1...1 ( 0.00 3.5619) + + CYCLE 4 + SDIIS (wt 0.000): -0.0629 0.2182 0.8447 + A-DIIS (wt 1.000): 0.0000 0.0869 0.9131 + DIIS coefficients: 0.0000 0.0869 0.9131 + SCF Error: norm([F,P])= 0.722378845408, max([F,P])= 0.580908120859 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -9.6451) ( 2.00 -0.3648) ( 0.00 0.4677) + P :1...2 ( 2.00 -0.0763) ( 0.00 0.2452) + D :1...1 ( 0.00 1.3743) + F :1...1 ( 0.00 4.1716) + + CYCLE 5 + SDIIS (wt 0.000): -0.0214 -0.0561 0.3851 0.6924 + A-DIIS (wt 1.000): 0.0000 0.0000 0.2654 0.7346 + DIIS coefficients: 0.0000 0.0000 0.2654 0.7346 + SCF Error: norm([F,P])= 0.413415161948, max([F,P])= 0.329212229272 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.2000) ( 2.00 -0.5646) ( 0.00 0.3331) + P :1...2 ( 2.00 -0.2531) ( 0.00 0.1429) + D :1...1 ( 0.00 1.1819) + F :1...1 ( 0.00 3.9462) + + CYCLE 6 + SDIIS (wt 0.034): 0.0025 -0.0117 -0.0696 0.2073 0.8714 + A-DIIS (wt 0.966): 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0001 -0.0004 -0.0024 0.0071 0.9956 + SCF Error: norm([F,P])= 0.126349801736, max([F,P])= 0.096612421323 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -9.9499) ( 2.00 -0.4550) ( 0.00 0.4030) + P :1...2 ( 2.00 -0.1512) ( 0.00 0.1902) + D :1...1 ( 0.00 1.2864) + F :1...1 ( 0.00 4.0661) + + CYCLE 7 + SDIIS (wt 0.103): -0.0001 0.0030 0.0076 -0.1520 0.2829 0.8587 + A-DIIS (wt 0.897): 0.0000 0.0000 0.0000 0.0000 0.4436 0.5564 + DIIS coefficients: -0.0000 0.0003 0.0008 -0.0157 0.4270 0.5876 + SCF Error: norm([F,P])= 0.115118490902, max([F,P])= 0.089787482538 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0734) ( 2.00 -0.5037) ( 0.00 0.3713) + P :1...2 ( 2.00 -0.1954) ( 0.00 0.1673) + D :1...1 ( 0.00 1.2400) + F :1...1 ( 0.00 4.0122) + + CYCLE 8 + SDIIS (wt 0.958): -0.0001 0.0006 0.0025 -0.0161 -0.0121 0.1035 0.9217 + A-DIIS (wt 0.042): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0001 0.0005 0.0024 -0.0154 -0.0116 0.0991 0.9251 + SCF Error: norm([F,P])= 0.006700065960, max([F,P])= 0.005199774041 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0662) ( 2.00 -0.5004) ( 0.00 0.3734) + P :1...2 ( 2.00 -0.1924) ( 0.00 0.1687) + D :1...1 ( 0.00 1.2431) + F :1...1 ( 0.00 4.0157) + + CYCLE 9 + SDIIS (wt 1.000): -0.0000 -0.0000 -0.0000 -0.0000 0.0023 -0.0005 -0.0163 1.0146 + DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0000 0.0023 -0.0005 -0.0163 1.0146 + SCF Error: norm([F,P])= 0.000221809689, max([F,P])= 0.000168250795 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0664) ( 2.00 -0.5005) ( 0.00 0.3733) + P :1...2 ( 2.00 -0.1925) ( 0.00 0.1686) + D :1...1 ( 0.00 1.2430) + F :1...1 ( 0.00 4.0156) + + CYCLE 10 + SDIIS (wt 1.000): 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0011 0.0160 0.9850 + DIIS coefficients: 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0011 0.0160 0.9850 + SCF Error: norm([F,P])= 0.000001991278, max([F,P])= 0.000001353752 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0664) ( 2.00 -0.5005) ( 0.00 0.3733) + P :1...2 ( 2.00 -0.1925) ( 0.00 0.1686) + D :1...1 ( 0.00 1.2430) + F :1...1 ( 0.00 4.0156) + + CYCLE 11 + SDIIS (wt 1.000): 0.0000 -0.0000 -0.0001 -0.0074 1.0075 + DIIS coefficients: 0.0000 -0.0000 -0.0001 -0.0074 1.0075 + SCF Error: norm([F,P])= 0.000000017316, max([F,P])= 0.000000014433 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0664) ( 2.00 -0.5005) ( 0.00 0.3733) + P :1...2 ( 2.00 -0.1925) ( 0.00 0.1686) + D :1...1 ( 0.00 1.2430) + F :1...1 ( 0.00 4.0156) + + CYCLE 12 + SDIIS (wt 1.000): 0.0000 -0.0001 0.0045 0.9956 + DIIS coefficients: 0.0000 -0.0001 0.0045 0.9956 + SCF Error: norm([F,P])= 0.000000000213, max([F,P])= 0.000000000162 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.0664) ( 2.00 -0.5005) ( 0.00 0.3733) + P :1...2 ( 2.00 -0.1925) ( 0.00 0.1686) + D :1...1 ( 0.00 1.2430) + F :1...1 ( 0.00 4.0156) + + SCF CONVERGED + + CYCLE 13 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): -0.0000 0.0001 0.0309 0.9690 + DIIS coefficients: -0.0000 0.0001 0.0309 0.9690 + SCF Error: norm([F,P])= 0.000000000054, max([F,P])= 0.000000000036 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.10066402416280E+02 -273.921 -1.31E-09 + 2 2.000 -0.50053750373679E+00 -13.620 -8.09E-10 + 3 0.000 0.37329545922827E+00 10.158 + 4 0.000 0.54048185521279E+01 147.073 + 5 0.000 0.49847588139154E+02 1356.422 + P + 1 2.000 -0.19252988992476E+00 -5.239 -7.55E-10 + 2 0.000 0.16864110971463E+00 4.589 + 3 0.000 0.20134725492888E+01 54.789 + D + 1 0.000 0.12430132205489E+01 33.824 + F + 1 0.000 0.40156376691957E+01 109.271 + + + Partially Occupied: + 1 P -0.19252988992476E+00 + + HOMO : 2 S -0.50053750373679E+00 + LUMO : 2 P 0.16864110971463E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.10066402416280E+02 -273.9207 + S 2 2.00 -0.50053750373679E+00 -13.6203 + P 1 2.00 -0.19252988992476E+00 -5.2390 + P 2 0.00 0.16864110971463E+00 4.5890 + S 3 0.00 0.37329545922827E+00 10.1579 + D 1 0.00 0.12430132205489E+01 33.8241 + P 3 0.00 0.20134725492888E+01 54.7894 + F 1 0.00 0.40156376691957E+01 109.2711 + S 4 0.00 0.54048185521279E+01 147.0726 + S 5 0.00 0.49847588139154E+02 1356.4219 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 0.4994 1.4905 0.9324 1.1182 -0.0405 0.1805 0.1805 0.1805 0.3773 0.3773 + 0.3773 0.1089 0.1089 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) C 14.68918982 + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/F + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:09 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + FLUORINE ATOM all electron RELATIVISTIC, Point Nuc, A and c + N J RN H ZN XION ANUC CLIGHT + 5000 4100.00000000197.36710137 9.00000000 0.00000000 18.998403 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -5.000 2.000 0.00000 + 2.0 0.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 1.5 -1.000 3.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 26 DENSITY AVERAGING 0.2400 + MAXIMUM ERROR IN R.V(R) IS 0.80069705E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.900000E+01 -0.125966E+02 -0.151712E+03 -0.238351E+03 -0.525297E+02 -0.989984E+02 0.606802E-14 + + + DIRAC CALCULATION +1 FLUORINE ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.2425108E+02 0.4896550E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.1057888E+01 0.2059074E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.3837723E+00 0.1107202E-05 + 2P3/2 2.0 1.0 1.5 3.000 -0.3814078E+00 0.1105952E-05 + + + NUCLEAR CHARGE= 9.000000 + INTEGRAL OF CHARGE DENSITY= 9.000000 + SUM OF THE ORBITAL ENERGIES= -52.5297 + TOTAL ENERGY= -98.9984 + KINETIC ENERGY= 99.1825 + NUCLEAR ATTRACTION ENERGY= -238.3513 + ELECTRON REPULSION ENERGY= 49.6178 + EXCHANGE ENERGY= -9.4474 + + Fluorine (TZ2P) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F + Fluorine (TZ2P) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 5 + D 0 + F 0 + ------------------------------------------------- + + Total: 9 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (F) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 10.880000 + 1 S 7.700000 + 2 S 3.240000 + 2 S 1.940000 + 2 S 0.740000 + 2 P 4.540000 + 2 P 2.300000 + 2 P 1.240000 + 3 D 2.000000 + 4 F 3.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + F 1 + --------------------------------------------------------------------------- + 0 0 0 0 10.880 1 + 0 0 0 0 7.700 2 + 0 0 0 1 3.240 3 + 0 0 0 1 1.940 4 + 0 0 0 1 0.740 5 + 1 0 0 0 4.540 6 + 0 1 0 0 4.540 7 + 0 0 1 0 4.540 8 + 1 0 0 0 2.300 9 + 0 1 0 0 2.300 10 + 0 0 1 0 2.300 11 + 1 0 0 0 1.240 12 + 0 1 0 0 1.240 13 + 0 0 1 0 1.240 14 + 2 0 0 0 2.000 15 + 1 1 0 0 2.000 16 + 1 0 1 0 2.000 17 + 0 2 0 0 2.000 18 + 0 1 1 0 2.000 19 + 0 0 2 0 2.000 20 + 3 0 0 0 3.000 21 + 2 1 0 0 3.000 22 + 2 0 1 0 3.000 23 + 1 2 0 0 3.000 24 + 1 1 1 0 3.000 25 + 1 0 2 0 3.000 26 + 0 3 0 0 3.000 27 + 0 2 1 0 3.000 28 + 0 1 2 0 3.000 29 + 0 0 3 0 3.000 30 + + Total number of charge fitting functions (nprimf) 85 + Total number of Cartesian basis functions (naos) 30 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + F 1 + --------------------------------------------------------------------------- + 0 0 0 0 10.880 1 + 0 0 0 0 7.700 2 + 0 0 0 1 3.240 3 + 0 0 0 1 1.940 4 + 0 0 0 1 0.740 5 + 1 0 0 0 4.540 6 + 0 1 0 0 4.540 7 + 0 0 1 0 4.540 8 + 1 0 0 0 2.300 9 + 0 1 0 0 2.300 10 + 0 0 1 0 2.300 11 + 1 0 0 0 1.240 12 + 0 1 0 0 1.240 13 + 0 0 1 0 1.240 14 + 2 0 0 0 2.000 15 + 1 1 0 0 2.000 16 + 1 0 1 0 2.000 17 + 0 2 0 0 2.000 18 + 0 1 1 0 2.000 19 + 0 0 2 0 2.000 20 + 3 0 0 0 3.000 21 + 2 1 0 0 3.000 22 + 2 0 1 0 3.000 23 + 1 2 0 0 3.000 24 + 1 1 1 0 3.000 25 + 1 0 2 0 3.000 26 + 0 3 0 0 3.000 27 + 0 2 1 0 3.000 28 + 0 1 2 0 3.000 29 + 0 0 3 0 3.000 30 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 465 465 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 76 max: 76 + + Total nr. of points: 76 + Nr. of blocks: 1 + Block length: 76 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 170 max: 170 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...5 ( 2.00 -40.5153) ( 2.00 -10.0198) ( 0.00 -4.4171) ( 0.00 -2.1247) + ( 0.00 33.7985) + P :1...3 ( 5.00 -10.1279) ( 0.00 -4.4287) ( 0.00 -2.4142) + D :1...1 ( 0.00 -3.9999) + F :1...1 ( 0.00 -2.2500) + + CYCLE 2 + SDIIS (wt 0.000): 1.0000 0.0000 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 11.384278627023, max([F,P])= 4.794956883420 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.8992) ( 2.00 -0.0839) ( 0.00 0.3075) + P :1...2 ( 5.00 0.2686) ( 0.00 1.5603) + D :1...1 ( 0.00 1.5693) + F :1...1 ( 0.00 3.9867) + + CYCLE 3 + SDIIS (wt 0.000): 0.2278 0.7722 + A-DIIS (wt 1.000): 0.4397 0.5603 + DIIS coefficients: 0.4397 0.5603 + SCF Error: norm([F,P])= 5.072537816680, max([F,P])= 3.112217244729 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.8643) ( 2.00 -1.8077) ( 0.00 -0.0800) + P :1...2 ( 5.00 -1.1033) ( 0.00 0.1632) + D :1...1 ( 0.00 0.6446) + F :1...1 ( 0.00 2.8543) + + CYCLE 4 + SDIIS (wt 0.000): -0.0146 0.1055 0.9091 + A-DIIS (wt 1.000): 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 1.0000 + SCF Error: norm([F,P])= 0.946710290318, max([F,P])= 0.446019211699 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -23.7135) ( 2.00 -0.7956) ( 0.00 0.0626) + P :1...2 ( 5.00 -0.1366) ( 0.00 0.5714) + D :1...1 ( 0.00 1.2474) + F :1...1 ( 0.00 3.5772) + + CYCLE 5 + SDIIS (wt 0.000): 0.0111 -0.0379 0.5754 0.4514 + A-DIIS (wt 1.000): 0.0000 0.0000 0.6724 0.3276 + DIIS coefficients: 0.0000 0.0000 0.6724 0.3276 + SCF Error: norm([F,P])= 1.629644251106, max([F,P])= 0.803078677187 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.3234) ( 2.00 -1.0554) ( 0.00 0.0308) + P :1...2 ( 5.00 -0.3708) ( 0.00 0.4444) + D :1...1 ( 0.00 1.1320) + F :1...1 ( 0.00 3.4350) + + CYCLE 6 + SDIIS (wt 0.010): 0.0029 0.0038 0.0574 -0.0918 1.0278 + A-DIIS (wt 0.990): 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 0.0006 -0.0009 1.0003 + SCF Error: norm([F,P])= 0.202582372621, max([F,P])= 0.098986477053 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.5394) ( 2.00 -1.1523) ( 0.00 0.0169) + P :1...2 ( 5.00 -0.4655) ( 0.00 0.4066) + D :1...1 ( 0.00 1.0931) + F :1...1 ( 0.00 3.3865) + + CYCLE 7 + SDIIS (wt 0.000): -0.0005 0.0010 0.0223 -0.0093 0.6240 0.3625 + A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.6184 0.3816 + DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.6184 0.3816 + SCF Error: norm([F,P])= 0.273927163261, max([F,P])= 0.129989459983 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.4179) ( 2.00 -1.1019) ( 0.00 0.0222) + P :1...2 ( 5.00 -0.4160) ( 0.00 0.4254) + D :1...1 ( 0.00 1.1136) + F :1...1 ( 0.00 3.4119) + + CYCLE 8 + SDIIS (wt 0.847): 0.0000 -0.0000 -0.0012 0.0028 0.0259 -0.0912 1.0637 + A-DIIS (wt 0.153): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 -0.0000 -0.0010 0.0024 0.0219 -0.0773 1.0540 + SCF Error: norm([F,P])= 0.033390602982, max([F,P])= 0.016135715136 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.3986) ( 2.00 -1.0931) ( 0.00 0.0231) + P :1...2 ( 5.00 -0.4075) ( 0.00 0.4288) + D :1...1 ( 0.00 1.1174) + F :1...1 ( 0.00 3.4166) + + CYCLE 9 + SDIIS (wt 0.976): -0.0000 0.0000 -0.0002 -0.0005 0.0020 0.0159 0.0613 0.9214 + A-DIIS (wt 0.024): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0000 0.0000 -0.0002 -0.0004 0.0020 0.0155 0.0598 0.9234 + SCF Error: norm([F,P])= 0.007083919909, max([F,P])= 0.003395099276 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.4022) ( 2.00 -1.0946) ( 0.00 0.0229) + P :1...2 ( 5.00 -0.4090) ( 0.00 0.4283) + D :1...1 ( 0.00 1.1168) + F :1...1 ( 0.00 3.4158) + + CYCLE 10 + SDIIS (wt 1.000): -0.0000 0.0000 0.0000 -0.0001 -0.0006 -0.0024 1.0030 + DIIS coefficients: -0.0000 0.0000 0.0000 -0.0001 -0.0006 -0.0024 1.0030 + SCF Error: norm([F,P])= 0.000243356192, max([F,P])= 0.000116465971 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.4021) ( 2.00 -1.0946) ( 0.00 0.0229) + P :1...2 ( 5.00 -0.4089) ( 0.00 0.4283) + D :1...1 ( 0.00 1.1168) + F :1...1 ( 0.00 3.4158) + + CYCLE 11 + SDIIS (wt 1.000): -0.0000 0.0000 -0.0000 0.0002 0.0035 0.9963 + DIIS coefficients: -0.0000 0.0000 -0.0000 0.0002 0.0035 0.9963 + SCF Error: norm([F,P])= 0.000000099732, max([F,P])= 0.000000047761 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.4021) ( 2.00 -1.0946) ( 0.00 0.0229) + P :1...2 ( 5.00 -0.4089) ( 0.00 0.4283) + D :1...1 ( 0.00 1.1168) + F :1...1 ( 0.00 3.4158) + + CYCLE 12 + SDIIS (wt 1.000): 0.0000 0.0043 0.9957 + DIIS coefficients: 0.0000 0.0043 0.9957 + SCF Error: norm([F,P])= 0.000000000333, max([F,P])= 0.000000000158 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -24.4021) ( 2.00 -1.0946) ( 0.00 0.0229) + P :1...2 ( 5.00 -0.4089) ( 0.00 0.4283) + D :1...1 ( 0.00 1.1168) + F :1...1 ( 0.00 3.4158) + + SCF CONVERGED + + CYCLE 13 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): -0.0004 -0.0369 1.0372 + DIIS coefficients: -0.0004 -0.0369 1.0372 + SCF Error: norm([F,P])= 0.000000000024, max([F,P])= 0.000000000012 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.24402073752585E+02 -664.014 -3.20E-10 + 2 2.000 -0.10945776105939E+01 -29.785 -2.20E-10 + 3 0.000 0.22938127332847E-01 0.624 + 4 0.000 0.15758159665447E+01 42.880 + 5 0.000 0.47802958543126E+02 1300.785 + P + 1 5.000 -0.40890718205159E+00 -11.127 -2.10E-10 + 2 0.000 0.42827011755048E+00 11.654 + 3 0.000 0.45560671397912E+01 123.977 + D + 1 0.000 0.11168281069222E+01 30.390 + F + 1 0.000 0.34158181263179E+01 92.949 + + + Partially Occupied: + 1 P -0.40890718205159E+00 + + HOMO : 2 S -0.10945776105939E+01 + LUMO : 3 S 0.22938127332847E-01 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.24402073752585E+02 -664.0142 + S 2 2.00 -0.10945776105939E+01 -29.7850 + P 1 5.00 -0.40890718205159E+00 -11.1269 + S 3 0.00 0.22938127332847E-01 0.6242 + P 2 0.00 0.42827011755048E+00 11.6538 + D 1 0.00 0.11168281069222E+01 30.3904 + S 4 0.00 0.15758159665447E+01 42.8801 + F 1 0.00 0.34158181263179E+01 92.9491 + P 3 0.00 0.45560671397912E+01 123.9769 + S 5 0.00 0.47802958543126E+02 1300.7847 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 F 0.0000 4.0000 5.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 F 0.5903 1.3848 1.1520 0.8736 -0.0007 0.3659 0.3659 0.3659 0.9129 0.9129 + 0.9129 0.3878 0.3878 0.3878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) F 26.56474655 + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/N + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:10 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + NITROGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c + N J RN H ZN XION ANUC CLIGHT + 5000 4100.00000000197.36710137 7.00000000 0.00000000 14.003074 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -5.000 2.000 0.00000 + 2.0 0.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 1.5 -1.000 1.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 25 DENSITY AVERAGING 0.3000 + MAXIMUM ERROR IN R.V(R) IS 0.97905511E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.700000E+01 -0.796419E+01 -0.840156E+02 -0.127663E+03 -0.300692E+02 -0.538837E+02 0.270066E-14 + + + DIRAC CALCULATION +1 NITROGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.1403720E+02 0.4993583E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.6456810E+00 0.6544571E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.2347008E+00 0.5687228E-05 + 2P3/2 2.0 1.0 1.5 1.000 -0.2339893E+00 0.5679256E-05 + + + NUCLEAR CHARGE= 7.000000 + INTEGRAL OF CHARGE DENSITY= 7.000000 + SUM OF THE ORBITAL ENERGIES= -30.0692 + TOTAL ENERGY= -53.8837 + KINETIC ENERGY= 53.9465 + NUCLEAR ATTRACTION ENERGY= -127.6627 + ELECTRON REPULSION ENERGY= 25.8056 + EXCHANGE ENERGY= -5.9731 + + Nitrogen (TZ2P) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N + Nitrogen (TZ2P) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 3 + D 0 + F 0 + ------------------------------------------------- + + Total: 7 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (N) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 8.740000 + 1 S 5.900000 + 2 S 5.150000 + 2 S 2.500000 + 2 S 1.500000 + 2 P 3.680000 + 2 P 1.880000 + 2 P 1.000000 + 3 D 2.200000 + 4 F 3.300000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + N 1 + --------------------------------------------------------------------------- + 0 0 0 0 8.740 1 + 0 0 0 0 5.900 2 + 0 0 0 1 5.150 3 + 0 0 0 1 2.500 4 + 0 0 0 1 1.500 5 + 1 0 0 0 3.680 6 + 0 1 0 0 3.680 7 + 0 0 1 0 3.680 8 + 1 0 0 0 1.880 9 + 0 1 0 0 1.880 10 + 0 0 1 0 1.880 11 + 1 0 0 0 1.000 12 + 0 1 0 0 1.000 13 + 0 0 1 0 1.000 14 + 2 0 0 0 2.200 15 + 1 1 0 0 2.200 16 + 1 0 1 0 2.200 17 + 0 2 0 0 2.200 18 + 0 1 1 0 2.200 19 + 0 0 2 0 2.200 20 + 3 0 0 0 3.300 21 + 2 1 0 0 3.300 22 + 2 0 1 0 3.300 23 + 1 2 0 0 3.300 24 + 1 1 1 0 3.300 25 + 1 0 2 0 3.300 26 + 0 3 0 0 3.300 27 + 0 2 1 0 3.300 28 + 0 1 2 0 3.300 29 + 0 0 3 0 3.300 30 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 30 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + N 1 + --------------------------------------------------------------------------- + 0 0 0 0 8.740 1 + 0 0 0 0 5.900 2 + 0 0 0 1 5.150 3 + 0 0 0 1 2.500 4 + 0 0 0 1 1.500 5 + 1 0 0 0 3.680 6 + 0 1 0 0 3.680 7 + 0 0 1 0 3.680 8 + 1 0 0 0 1.880 9 + 0 1 0 0 1.880 10 + 0 0 1 0 1.880 11 + 1 0 0 0 1.000 12 + 0 1 0 0 1.000 13 + 0 0 1 0 1.000 14 + 2 0 0 0 2.200 15 + 1 1 0 0 2.200 16 + 1 0 1 0 2.200 17 + 0 2 0 0 2.200 18 + 0 1 1 0 2.200 19 + 0 0 2 0 2.200 20 + 3 0 0 0 3.300 21 + 2 1 0 0 3.300 22 + 2 0 1 0 3.300 23 + 1 2 0 0 3.300 24 + 1 1 1 0 3.300 25 + 1 0 2 0 3.300 26 + 0 3 0 0 3.300 27 + 0 2 1 0 3.300 28 + 0 1 2 0 3.300 29 + 0 0 3 0 3.300 30 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 465 465 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 72 max: 72 + + Total nr. of points: 72 + Nr. of blocks: 1 + Block length: 72 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 160 max: 160 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...5 ( 2.00 -24.5085) ( 2.00 -6.1038) ( 0.00 -2.6609) ( 0.00 0.7130) + ( 0.00 53.9524) + P :1...3 ( 3.00 -6.1221) ( 0.00 -2.6449) ( 0.00 -1.4094) + D :1...1 ( 0.00 -2.7133) + F :1...1 ( 0.00 -0.3303) + + CYCLE 2 + SDIIS (wt 0.000): 1.0000 0.0000 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 6.457292567535, max([F,P])= 4.235391773155 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -10.8470) ( 2.00 -0.0318) ( 0.00 1.1996) + P :1...2 ( 3.00 0.1700) ( 0.00 0.9712) + D :1...1 ( 0.00 1.8135) + F :1...1 ( 0.00 4.7114) + + CYCLE 3 + SDIIS (wt 0.000): 0.2225 0.7775 + A-DIIS (wt 1.000): 0.2254 0.7746 + DIIS coefficients: 0.2254 0.7746 + SCF Error: norm([F,P])= 2.505717540984, max([F,P])= 1.957008430246 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -15.1243) ( 2.00 -1.2285) ( 0.00 0.2131) + P :1...2 ( 3.00 -0.8147) ( 0.00 0.0883) + D :1...1 ( 0.00 0.8116) + F :1...1 ( 0.00 3.5108) + + CYCLE 4 + SDIIS (wt 0.000): -0.0596 0.1921 0.8675 + A-DIIS (wt 1.000): 0.0000 0.0423 0.9577 + DIIS coefficients: 0.0000 0.0423 0.9577 + SCF Error: norm([F,P])= 0.963626053114, max([F,P])= 0.632640123875 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -13.5111) ( 2.00 -0.4517) ( 0.00 0.6688) + P :1...2 ( 3.00 -0.0639) ( 0.00 0.4184) + D :1...1 ( 0.00 1.4232) + F :1...1 ( 0.00 4.2220) + + CYCLE 5 + SDIIS (wt 0.000): -0.0245 -0.0699 0.4929 0.6016 + A-DIIS (wt 1.000): 0.0000 0.0000 0.4759 0.5241 + DIIS coefficients: 0.0000 0.0000 0.4759 0.5241 + SCF Error: norm([F,P])= 0.843960778826, max([F,P])= 0.574283300436 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1915) ( 2.00 -0.7090) ( 0.00 0.4975) + P :1...2 ( 3.00 -0.2884) ( 0.00 0.2683) + D :1...1 ( 0.00 1.2217) + F :1...1 ( 0.00 3.9814) + + CYCLE 6 + SDIIS (wt 0.780): 0.0020 -0.0063 -0.0093 0.0652 0.9484 + A-DIIS (wt 0.220): 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0015 -0.0049 -0.0073 0.0509 0.9598 + SCF Error: norm([F,P])= 0.047227855448, max([F,P])= 0.022740080145 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1452) ( 2.00 -0.6714) ( 0.00 0.5213) + P :1...2 ( 3.00 -0.2532) ( 0.00 0.2844) + D :1...1 ( 0.00 1.2548) + F :1...1 ( 0.00 4.0187) + + CYCLE 7 + SDIIS (wt 0.880): -0.0002 0.0010 0.0099 -0.0187 -0.0329 1.0409 + A-DIIS (wt 0.120): 0.0000 0.0000 0.0000 0.0000 0.0134 0.9866 + DIIS coefficients: -0.0002 0.0009 0.0087 -0.0165 -0.0274 1.0344 + SCF Error: norm([F,P])= 0.019749972216, max([F,P])= 0.012847030627 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1623) ( 2.00 -0.6789) ( 0.00 0.5166) + P :1...2 ( 3.00 -0.2603) ( 0.00 0.2807) + D :1...1 ( 0.00 1.2490) + F :1...1 ( 0.00 4.0119) + + CYCLE 8 + SDIIS (wt 0.992): -0.0000 0.0001 0.0006 -0.0009 0.0016 0.1682 0.8305 + A-DIIS (wt 0.008): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0000 0.0001 0.0006 -0.0009 0.0016 0.1669 0.8318 + SCF Error: norm([F,P])= 0.002624768298, max([F,P])= 0.001765001688 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1602) ( 2.00 -0.6780) ( 0.00 0.5172) + P :1...2 ( 3.00 -0.2595) ( 0.00 0.2811) + D :1...1 ( 0.00 1.2497) + F :1...1 ( 0.00 4.0127) + + CYCLE 9 + SDIIS (wt 1.000): -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0035 -0.0320 1.0355 + DIIS coefficients: -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0035 -0.0320 1.0355 + SCF Error: norm([F,P])= 0.000006917894, max([F,P])= 0.000004912289 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1602) ( 2.00 -0.6780) ( 0.00 0.5172) + P :1...2 ( 3.00 -0.2595) ( 0.00 0.2811) + D :1...1 ( 0.00 1.2497) + F :1...1 ( 0.00 4.0127) + + CYCLE 10 + SDIIS (wt 1.000): -0.0000 -0.0000 0.0000 -0.0001 -0.0008 -0.0022 1.0031 + DIIS coefficients: -0.0000 -0.0000 0.0000 -0.0001 -0.0008 -0.0022 1.0031 + SCF Error: norm([F,P])= 0.000000781920, max([F,P])= 0.000000448907 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1602) ( 2.00 -0.6780) ( 0.00 0.5172) + P :1...2 ( 3.00 -0.2595) ( 0.00 0.2811) + D :1...1 ( 0.00 1.2497) + F :1...1 ( 0.00 4.0127) + + CYCLE 11 + SDIIS (wt 1.000): 0.0000 0.0000 0.0001 -0.0130 1.0129 + DIIS coefficients: 0.0000 0.0000 0.0001 -0.0130 1.0129 + SCF Error: norm([F,P])= 0.000000007065, max([F,P])= 0.000000004494 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.1602) ( 2.00 -0.6780) ( 0.00 0.5172) + P :1...2 ( 3.00 -0.2595) ( 0.00 0.2811) + D :1...1 ( 0.00 1.2497) + F :1...1 ( 0.00 4.0127) + + SCF CONVERGED + + CYCLE 12 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): -0.0000 0.0003 0.0082 0.9915 + DIIS coefficients: -0.0000 0.0003 0.0082 0.9915 + SCF Error: norm([F,P])= 0.000000000172, max([F,P])= 0.000000000096 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.14160221376170E+02 -385.319 3.21E-09 + 2 2.000 -0.67803041257423E+00 -18.450 2.32E-09 + 3 0.000 0.51716445278024E+00 14.073 + 4 0.000 0.68717679529450E+01 186.990 + 5 0.000 0.63432330876279E+02 1726.082 + P + 1 3.000 -0.25951117701618E+00 -7.062 2.18E-09 + 2 0.000 0.28111197381255E+00 7.649 + 3 0.000 0.32745572206348E+01 89.105 + D + 1 0.000 0.12496649006823E+01 34.005 + F + 1 0.000 0.40126624976303E+01 109.190 + + + Partially Occupied: + 1 P -0.25951117701618E+00 + + HOMO : 2 S -0.67803041257423E+00 + LUMO : 2 P 0.28111197381255E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.14160221376170E+02 -385.3192 + S 2 2.00 -0.67803041257423E+00 -18.4501 + P 1 3.00 -0.25951117701618E+00 -7.0617 + P 2 0.00 0.28111197381255E+00 7.6494 + S 3 0.00 0.51716445278024E+00 14.0728 + D 1 0.00 0.12496649006823E+01 34.0051 + P 3 0.00 0.32745572206348E+01 89.1052 + F 1 0.00 0.40126624976303E+01 109.1901 + S 4 0.00 0.68717679529450E+01 186.9903 + S 5 0.00 0.63432330876279E+02 1726.0815 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 N 0.0000 4.0000 3.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 N 0.5432 1.4378 -0.0336 1.1553 0.8974 0.1466 0.1466 0.1466 0.5530 0.5530 + 0.5530 0.3005 0.3005 0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) N 18.31855845 + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/H + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:11 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc + N J RN H ZN XION ANUC CLIGHT + 5000 1100.00000000197.36710137 1.00000000 0.00000000 1.007825 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -1.000 1.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 32 DENSITY AVERAGING 0.2400 + MAXIMUM ERROR IN R.V(R) IS 0.79874357E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.100000E+01 -0.266614E+00 -0.619969E+00 -0.910779E+00 -0.203940E+00 -0.415998E+00 0.337036E-17 + + + DIRAC CALCULATION +1 HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 1.000 -0.2039397E+00 0.2720093E-06 + + + NUCLEAR CHARGE= 1.000000 + INTEGRAL OF CHARGE DENSITY= 1.000000 + SUM OF THE ORBITAL ENERGIES= -0.2039 + TOTAL ENERGY= -0.4160 + KINETIC ENERGY= 0.4160 + NUCLEAR ATTRACTION ENERGY= -0.9108 + ELECTRON REPULSION ENERGY= 0.2787 + EXCHANGE ENERGY= -0.2000 + + Hydrogen (TZ2P) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H + Hydrogen (TZ2P) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 5 + ----------------------- + 1 S 0.690000 + 1 S 0.920000 + 1 S 1.580000 + 2 P 1.250000 + 3 D 2.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 0.690 1 + 0 0 0 0 0.920 2 + 0 0 0 0 1.580 3 + 1 0 0 0 1.250 4 + 0 1 0 0 1.250 5 + 0 0 1 0 1.250 6 + 2 0 0 0 2.500 7 + 1 1 0 0 2.500 8 + 1 0 1 0 2.500 9 + 0 2 0 0 2.500 10 + 0 1 1 0 2.500 11 + 0 0 2 0 2.500 12 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 12 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 0.690 1 + 0 0 0 0 0.920 2 + 0 0 0 0 1.580 3 + 1 0 0 0 1.250 4 + 0 1 0 0 1.250 5 + 0 0 1 0 1.250 6 + 2 0 0 0 2.500 7 + 1 1 0 0 2.500 8 + 1 0 1 0 2.500 9 + 0 2 0 0 2.500 10 + 0 1 1 0 2.500 11 + 0 0 2 0 2.500 12 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 78 78 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 64 max: 64 + + Total nr. of points: 64 + Nr. of blocks: 1 + Block length: 64 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 130 max: 130 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...3 ( 1.00 -0.5000) ( 0.00 -0.0900) ( 0.00 1.2936) + P :1...1 ( 0.00 0.1562) + D :1...1 ( 0.00 2.2914) + + CYCLE 2 + SCF Error: norm([F,P])= 0.031004259383, max([F,P])= 0.026446139437 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2236) ( 0.00 0.0977) + P :1...1 ( 0.00 0.4190) + D :1...1 ( 0.00 2.5861) + + CYCLE 3 + SDIIS (wt 0.000): 0.2055 0.7945 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.009580855492, max([F,P])= 0.009329313260 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2440) ( 0.00 0.0860) + P :1...1 ( 0.00 0.4030) + D :1...1 ( 0.00 2.5653) + + CYCLE 4 + SDIIS (wt 0.987): 0.1949 0.8051 + A-DIIS (wt 0.013): 0.0000 1.0000 + DIIS coefficients: 0.1923 0.8077 + SCF Error: norm([F,P])= 0.002321275260, max([F,P])= 0.002286733746 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2400) ( 0.00 0.0880) + P :1...1 ( 0.00 0.4062) + D :1...1 ( 0.00 2.5695) + + CYCLE 5 + SDIIS (wt 1.000): 0.0132 0.9868 + DIIS coefficients: 0.0132 0.9868 + SCF Error: norm([F,P])= 0.000031557651, max([F,P])= 0.000029844773 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2400) ( 0.00 0.0880) + P :1...1 ( 0.00 0.4061) + D :1...1 ( 0.00 2.5694) + + CYCLE 6 + SDIIS (wt 1.000): -0.0314 1.0314 + DIIS coefficients: -0.0314 1.0314 + SCF Error: norm([F,P])= 0.000000960022, max([F,P])= 0.000000913718 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2400) ( 0.00 0.0880) + P :1...1 ( 0.00 0.4061) + D :1...1 ( 0.00 2.5694) + + CYCLE 7 + SDIIS (wt 1.000): 0.0045 0.9955 + DIIS coefficients: 0.0045 0.9955 + SCF Error: norm([F,P])= 0.000000004387, max([F,P])= 0.000000004212 + orbitals (Q,E): + --------------- + S :1...2 ( 1.00 -0.2400) ( 0.00 0.0880) + P :1...1 ( 0.00 0.4061) + D :1...1 ( 0.00 2.5694) + + SCF CONVERGED + + CYCLE 8 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): 0.0065 0.9935 + DIIS coefficients: 0.0065 0.9935 + SCF Error: norm([F,P])= 0.000000000029, max([F,P])= 0.000000000027 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.24003797861935E+00 -6.532 -1.36E-09 + 2 0.000 0.87971216271467E-01 2.394 + 3 0.000 0.15019094928167E+01 40.869 + P + 1 0.000 0.40613188089692E+00 11.051 + D + 1 0.000 0.25694185634362E+01 69.917 + + + Partially Occupied: + 1 S -0.24003797861935E+00 + + LUMO : 2 S 0.87971216271467E-01 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 1.00 -0.24003797861935E+00 -6.5318 + S 2 0.00 0.87971216271467E-01 2.3938 + P 1 0.00 0.40613188089692E+00 11.0514 + S 3 0.00 0.15019094928167E+01 40.8690 + D 1 0.00 0.25694185634362E+01 69.9174 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 0.2458 0.6250 0.1292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) H 0.94876345 + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/O + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:12 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + OXYGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c fr + N J RN H ZN XION ANUC CLIGHT + 5000 4100.00000000197.36710137 8.00000000 0.00000000 15.994914 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -5.000 2.000 0.00000 + 2.0 0.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 0.5 -1.000 2.000 0.00000 + 2.0 1.0 1.5 -1.000 2.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 28 DENSITY AVERAGING 0.2400 + MAXIMUM ERROR IN R.V(R) IS 0.81125672E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.800000E+01 -0.101247E+02 -0.114961E+03 -0.177573E+03 -0.405053E+02 -0.743427E+02 0.414766E-14 + + + DIRAC CALCULATION +1 OXYGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.1880014E+02 0.7264364E-06 + 2S1/2 2.0 0.0 0.5 2.000 -0.8412236E+00 0.5932752E-05 + 2P1/2 2.0 1.0 0.5 2.000 -0.3063203E+00 0.5998471E-05 + 2P3/2 2.0 1.0 1.5 2.000 -0.3049609E+00 0.5986971E-05 + + + NUCLEAR CHARGE= 8.000000 + INTEGRAL OF CHARGE DENSITY= 8.000000 + SUM OF THE ORBITAL ENERGIES= -40.5053 + TOTAL ENERGY= -74.3427 + KINETIC ENERGY= 74.4552 + NUCLEAR ATTRACTION ENERGY= -177.5730 + ELECTRON REPULSION ENERGY= 36.3686 + EXCHANGE ENERGY= -7.5935 + + Oxygen (TZ2P) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O + Oxygen (TZ2P) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 4 + D 0 + F 0 + ------------------------------------------------- + + Total: 8 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (O) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 9.800000 + 1 S 6.800000 + 2 S 7.580000 + 2 S 2.880000 + 2 S 1.720000 + 2 P 4.080000 + 2 P 2.080000 + 2 P 1.120000 + 3 D 2.000000 + 4 F 3.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + O 1 + --------------------------------------------------------------------------- + 0 0 0 0 9.800 1 + 0 0 0 0 6.800 2 + 0 0 0 1 7.580 3 + 0 0 0 1 2.880 4 + 0 0 0 1 1.720 5 + 1 0 0 0 4.080 6 + 0 1 0 0 4.080 7 + 0 0 1 0 4.080 8 + 1 0 0 0 2.080 9 + 0 1 0 0 2.080 10 + 0 0 1 0 2.080 11 + 1 0 0 0 1.120 12 + 0 1 0 0 1.120 13 + 0 0 1 0 1.120 14 + 2 0 0 0 2.000 15 + 1 1 0 0 2.000 16 + 1 0 1 0 2.000 17 + 0 2 0 0 2.000 18 + 0 1 1 0 2.000 19 + 0 0 2 0 2.000 20 + 3 0 0 0 3.000 21 + 2 1 0 0 3.000 22 + 2 0 1 0 3.000 23 + 1 2 0 0 3.000 24 + 1 1 1 0 3.000 25 + 1 0 2 0 3.000 26 + 0 3 0 0 3.000 27 + 0 2 1 0 3.000 28 + 0 1 2 0 3.000 29 + 0 0 3 0 3.000 30 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 30 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + O 1 + --------------------------------------------------------------------------- + 0 0 0 0 9.800 1 + 0 0 0 0 6.800 2 + 0 0 0 1 7.580 3 + 0 0 0 1 2.880 4 + 0 0 0 1 1.720 5 + 1 0 0 0 4.080 6 + 0 1 0 0 4.080 7 + 0 0 1 0 4.080 8 + 1 0 0 0 2.080 9 + 0 1 0 0 2.080 10 + 0 0 1 0 2.080 11 + 1 0 0 0 1.120 12 + 0 1 0 0 1.120 13 + 0 0 1 0 1.120 14 + 2 0 0 0 2.000 15 + 1 1 0 0 2.000 16 + 1 0 1 0 2.000 17 + 0 2 0 0 2.000 18 + 0 1 1 0 2.000 19 + 0 0 2 0 2.000 20 + 3 0 0 0 3.000 21 + 2 1 0 0 3.000 22 + 2 0 1 0 3.000 23 + 1 2 0 0 3.000 24 + 1 1 1 0 3.000 25 + 1 0 2 0 3.000 26 + 0 3 0 0 3.000 27 + 0 2 1 0 3.000 28 + 0 1 2 0 3.000 29 + 0 0 3 0 3.000 30 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 465 465 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 68 max: 68 + + Total nr. of points: 68 + Nr. of blocks: 1 + Block length: 68 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 180 max: 180 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...5 ( 2.00 -32.0157) ( 2.00 -7.9419) ( 0.00 -3.4652) ( 0.00 4.2896) + ( 0.00 109.0744) + P :1...3 ( 4.00 -8.0011) ( 0.00 -3.4871) ( 0.00 -1.8916) + D :1...1 ( 0.00 -3.3333) + F :1...1 ( 0.00 -1.5001) + + CYCLE 2 + SDIIS (wt 0.000): 1.0000 0.0000 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 8.773791671335, max([F,P])= 5.524561938671 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -14.5707) ( 2.00 -0.0128) ( 0.00 1.8158) + P :1...2 ( 4.00 0.2179) ( 0.00 1.2390) + D :1...1 ( 0.00 1.5387) + F :1...1 ( 0.00 3.9460) + + CYCLE 3 + SDIIS (wt 0.000): 0.2278 0.7722 + A-DIIS (wt 1.000): 0.3150 0.6850 + DIIS coefficients: 0.3150 0.6850 + SCF Error: norm([F,P])= 3.588742588794, max([F,P])= 2.503907958984 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -19.8196) ( 2.00 -1.5221) ( 0.00 0.3974) + P :1...2 ( 4.00 -0.9763) ( 0.00 0.1324) + D :1...1 ( 0.00 0.6540) + F :1...1 ( 0.00 2.8638) + + CYCLE 4 + SDIIS (wt 0.000): -0.0455 0.1705 0.8749 + A-DIIS (wt 1.000): 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 1.0000 + SCF Error: norm([F,P])= 1.148131679573, max([F,P])= 0.583044539898 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.0664) ( 2.00 -0.5476) ( 0.00 1.0323) + P :1...2 ( 4.00 -0.0473) ( 0.00 0.5310) + D :1...1 ( 0.00 1.2446) + F :1...1 ( 0.00 3.5730) + + CYCLE 5 + SDIIS (wt 0.000): -0.0195 -0.0760 0.5848 0.5108 + A-DIIS (wt 1.000): 0.0000 0.0000 0.6417 0.3583 + DIIS coefficients: 0.0000 0.0000 0.6417 0.3583 + SCF Error: norm([F,P])= 1.521477622948, max([F,P])= 0.842168835240 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.8320) ( 2.00 -0.8517) ( 0.00 0.8068) + P :1...2 ( 4.00 -0.3073) ( 0.00 0.3583) + D :1...1 ( 0.00 1.0755) + F :1...1 ( 0.00 3.3668) + + CYCLE 6 + SDIIS (wt 0.000): 0.0038 -0.0006 0.0672 -0.0497 0.9792 + A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 1.0000 + SCF Error: norm([F,P])= 0.179586474678, max([F,P])= 0.104706704807 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -19.0687) ( 2.00 -0.9265) ( 0.00 0.7586) + P :1...2 ( 4.00 -0.3806) ( 0.00 0.3267) + D :1...1 ( 0.00 1.0452) + F :1...1 ( 0.00 3.3280) + + CYCLE 7 + SDIIS (wt 0.000): -0.0003 0.0004 -0.0183 0.0130 0.4199 0.5853 + A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.5811 0.4189 + DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.5811 0.4189 + SCF Error: norm([F,P])= 0.201203742819, max([F,P])= 0.114295904948 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9521) ( 2.00 -0.8799) ( 0.00 0.7885) + P :1...2 ( 4.00 -0.3352) ( 0.00 0.3453) + D :1...1 ( 0.00 1.0688) + F :1...1 ( 0.00 3.3570) + + CYCLE 8 + SDIIS (wt 0.909): -0.0000 0.0002 0.0044 -0.0011 -0.0193 -0.1456 1.1614 + A-DIIS (wt 0.091): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0000 0.0002 0.0040 -0.0010 -0.0176 -0.1323 1.1467 + SCF Error: norm([F,P])= 0.017118464219, max([F,P])= 0.010044256121 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9396) ( 2.00 -0.8756) ( 0.00 0.7913) + P :1...2 ( 4.00 -0.3311) ( 0.00 0.3470) + D :1...1 ( 0.00 1.0709) + F :1...1 ( 0.00 3.3595) + + CYCLE 9 + SDIIS (wt 1.000): -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0068 0.0145 0.9785 + A-DIIS (wt 0.000): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0068 0.0145 0.9785 + SCF Error: norm([F,P])= 0.001789532611, max([F,P])= 0.001007772849 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9407) ( 2.00 -0.8760) ( 0.00 0.7910) + P :1...2 ( 4.00 -0.3315) ( 0.00 0.3468) + D :1...1 ( 0.00 1.0707) + F :1...1 ( 0.00 3.3593) + + CYCLE 10 + SDIIS (wt 1.000): -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0011 -0.0030 1.0040 + DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0011 -0.0030 1.0040 + SCF Error: norm([F,P])= 0.000001290448, max([F,P])= 0.000000684694 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9407) ( 2.00 -0.8760) ( 0.00 0.7910) + P :1...2 ( 4.00 -0.3315) ( 0.00 0.3468) + D :1...1 ( 0.00 1.0707) + F :1...1 ( 0.00 3.3593) + + CYCLE 11 + SDIIS (wt 1.000): 0.0000 -0.0000 -0.0000 -0.0001 -0.0049 1.0051 + DIIS coefficients: 0.0000 -0.0000 -0.0000 -0.0001 -0.0049 1.0051 + SCF Error: norm([F,P])= 0.000000049604, max([F,P])= 0.000000023397 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9407) ( 2.00 -0.8760) ( 0.00 0.7910) + P :1...2 ( 4.00 -0.3315) ( 0.00 0.3468) + D :1...1 ( 0.00 1.0707) + F :1...1 ( 0.00 3.3593) + + CYCLE 12 + SDIIS (wt 1.000): 0.0000 0.0003 0.0052 0.9944 + DIIS coefficients: 0.0000 0.0003 0.0052 0.9944 + SCF Error: norm([F,P])= 0.000000002419, max([F,P])= 0.000000001181 + orbitals (Q,E): + --------------- + S :1...3 ( 2.00 -18.9407) ( 2.00 -0.8760) ( 0.00 0.7910) + P :1...2 ( 4.00 -0.3315) ( 0.00 0.3468) + D :1...1 ( 0.00 1.0707) + F :1...1 ( 0.00 3.3593) + + SCF CONVERGED + + CYCLE 13 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): -0.0000 0.0004 -0.0099 1.0095 + DIIS coefficients: -0.0000 0.0004 -0.0099 1.0095 + SCF Error: norm([F,P])= 0.000000000042, max([F,P])= 0.000000000021 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.18940695394391E+02 -515.403 6.01E-10 + 2 2.000 -0.87601383554424E+00 -23.838 4.10E-10 + 3 0.000 0.79099470547661E+00 21.524 + 4 0.000 0.13421796338480E+02 365.226 + 5 0.000 0.12156080373110E+03 3307.838 + P + 1 4.000 -0.33149222019967E+00 -9.020 3.87E-10 + 2 0.000 0.34681773675596E+00 9.437 + 3 0.000 0.38196744102364E+01 103.939 + D + 1 0.000 0.10706648787200E+01 29.134 + F + 1 0.000 0.33592549891196E+01 91.410 + + + Partially Occupied: + 1 P -0.33149222019967E+00 + + HOMO : 2 S -0.87601383554424E+00 + LUMO : 2 P 0.34681773675596E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.18940695394391E+02 -515.4025 + S 2 2.00 -0.87601383554424E+00 -23.8375 + P 1 4.00 -0.33149222019967E+00 -9.0204 + P 2 0.00 0.34681773675596E+00 9.4374 + S 3 0.00 0.79099470547661E+00 21.5241 + D 1 0.00 0.10706648787200E+01 29.1343 + F 1 0.00 0.33592549891196E+01 91.4100 + P 3 0.00 0.38196744102364E+01 103.9386 + S 4 0.00 0.13421796338480E+02 365.2257 + S 5 0.00 0.12156080373110E+03 3307.8378 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 O 0.0000 4.0000 4.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 O 0.7015 1.2341 0.0318 1.1467 0.8859 0.2542 0.2542 0.2542 0.7353 0.7353 + 0.7353 0.3438 0.3438 0.3438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) O 22.27507999 + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + dirac file name: /cm/shared/package/ams2021.102/atomicdata/Dirac/I + + + + ************************************************************************** + * DIRAC 2021.102 RunTime: Mar29-2023 11:56:13 ShM Nodes: 1 Procs: 1 * + ************************************************************************** + +1 + IODINE ATOM all electron RELATIVISTIC, Point Nuc, A and c fr + N J RN H ZN XION ANUC CLIGHT + 5000 17100.00000000197.36710137 53.00000000 0.00000000 126.904468 0.1370360E+03 + PH PHI EPS DEL DELRVR + 0.30 0.30 2500.00 0.00001000 0.00001000 + IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR + 1 300 0 0 0 0 0 + XALPHA XLATTER RNUC + 0.70000000 0.00000000 0.00000000 Point Charge + XN XL XJ XE XZ XDELL + 1.0 0.0 0.5 -2200.000 2.000 0.00000 + 2.0 0.0 0.5 -375.000 2.000 0.00000 + 2.0 1.0 0.5 -375.000 2.000 0.00000 + 2.0 1.0 1.5 -375.000 4.000 0.00000 + 3.0 0.0 0.5 -80.000 2.000 0.00000 + 3.0 1.0 0.5 -80.000 2.000 0.00000 + 3.0 1.0 1.5 -80.000 4.000 0.00000 + 3.0 2.0 1.5 -65.000 4.000 0.00000 + 3.0 2.0 2.5 -65.000 6.000 0.00000 + 4.0 0.0 0.5 -17.500 2.000 0.00000 + 4.0 1.0 0.5 -17.500 2.000 0.00000 + 4.0 1.0 1.5 -17.500 4.000 0.00000 + 4.0 2.0 1.5 -9.000 4.000 0.00000 + 4.0 2.0 2.5 -9.000 6.000 0.00000 + 5.0 0.0 0.5 -0.800 2.000 0.00000 + 5.0 1.0 0.5 -0.500 2.000 0.00000 + 5.0 1.0 1.5 -0.500 3.000 0.00000 + R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 + converged at cycle 38 DENSITY AVERAGING 0.1536 + MAXIMUM ERROR IN R.V(R) IS 0.77045981E-05 + Q,EY,EV,EZ,ESUM,ETOT,RHO 0.530000E+02 -0.239086E+03 -0.119015E+05 -0.173038E+05 -0.435576E+04 -0.711669E+04 0.187809E-10 + + + DIRAC CALCULATION +1 IODINE ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc + + + EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 +0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. + + 1S1/2 1.0 0.0 0.5 2.000 -0.1210732E+04 0.6506404E-04 + 2S1/2 2.0 0.0 0.5 2.000 -0.1871124E+03 0.3797408E-04 + 2P1/2 2.0 1.0 0.5 2.000 -0.1756801E+03 0.4118199E-04 + 2P3/2 2.0 1.0 1.5 4.000 -0.1646988E+03 0.3999817E-04 + 3S1/2 3.0 0.0 0.5 2.000 -0.3774714E+02 0.2230727E-04 + 3P1/2 3.0 1.0 0.5 2.000 -0.3300519E+02 0.2294469E-04 + 3P3/2 3.0 1.0 1.5 4.000 -0.3093777E+02 0.2239932E-04 + 3D3/2 3.0 2.0 1.5 4.000 -0.2254609E+02 0.2321925E-04 + 3D5/2 3.0 2.0 2.5 6.000 -0.2211041E+02 0.2302470E-04 + 4S1/2 4.0 0.0 0.5 2.000 -0.6595311E+01 0.1136901E-04 + 4P1/2 4.0 1.0 0.5 2.000 -0.4937027E+01 0.1093625E-04 + 4P3/2 4.0 1.0 1.5 4.000 -0.4530386E+01 0.1046329E-04 + 4D3/2 4.0 2.0 1.5 4.000 -0.1859953E+01 0.9015962E-05 + 4D5/2 4.0 2.0 2.5 6.000 -0.1796307E+01 0.8863389E-05 + 5S1/2 5.0 0.0 0.5 2.000 -0.6144113E+00 0.2244083E-05 + 5P1/2 5.0 1.0 0.5 2.000 -0.2595077E+00 0.1508165E-05 + 5P3/2 5.0 1.0 1.5 3.000 -0.2219273E+00 0.1340128E-05 + + + NUCLEAR CHARGE= 53.000000 + INTEGRAL OF CHARGE DENSITY= 53.000000 + SUM OF THE ORBITAL ENERGIES= -4355.7639 + TOTAL ENERGY= -7116.6918 + KINETIC ENERGY= 7545.7100 + NUCLEAR ATTRACTION ENERGY= -17303.7868 + ELECTRON REPULSION ENERGY= 2820.6993 + EXCHANGE ENERGY= -179.3143 + + Iodine (TZ2P, all electron) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I + Iodine (TZ2P, all electron) + Core Potentials: + file : /scratch/161583/amstmp_geometry_kid0.963279566/t12.rel + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 5*2 + P 3*6 5 + D 2*10 + F 0 + ------------------------------------------------- + + Total: 53 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (I) + ============== + + Valence Basis Sets: 30 + ----------------------- + 1 S 381.000000 + 1 S 95.600000 + 1 S 53.900000 + 2 S 61.350000 + 2 S 23.200000 + 3 S 12.250000 + 3 S 8.500000 + 4 S 8.550000 + 4 S 5.450000 + 5 S 3.800000 + 5 S 2.500000 + 5 S 1.690000 + 2 P 95.600000 + 2 P 35.200000 + 2 P 22.300000 + 3 P 13.200000 + 3 P 9.900000 + 4 P 7.000000 + 4 P 4.600000 + 5 P 3.100000 + 5 P 1.900000 + 5 P 1.190000 + 3 D 21.700000 + 3 D 13.150000 + 3 D 9.000000 + 4 D 6.800000 + 4 D 4.350000 + 4 D 2.850000 + 5 D 1.900000 + 4 F 2.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + I 1 + --------------------------------------------------------------------------- + 0 0 0 0 381.000 1 + 0 0 0 0 95.600 2 + 0 0 0 0 53.900 3 + 0 0 0 1 61.350 4 + 0 0 0 1 23.200 5 + 0 0 0 2 12.250 6 + 0 0 0 2 8.500 7 + 0 0 0 3 8.550 8 + 0 0 0 3 5.450 9 + 0 0 0 4 3.800 10 + 0 0 0 4 2.500 11 + 0 0 0 4 1.690 12 + 1 0 0 0 95.600 13 + 0 1 0 0 95.600 14 + 0 0 1 0 95.600 15 + 1 0 0 0 35.200 16 + 0 1 0 0 35.200 17 + 0 0 1 0 35.200 18 + 1 0 0 0 22.300 19 + 0 1 0 0 22.300 20 + 0 0 1 0 22.300 21 + 1 0 0 1 13.200 22 + 0 1 0 1 13.200 23 + 0 0 1 1 13.200 24 + 1 0 0 1 9.900 25 + 0 1 0 1 9.900 26 + 0 0 1 1 9.900 27 + 1 0 0 2 7.000 28 + 0 1 0 2 7.000 29 + 0 0 1 2 7.000 30 + 1 0 0 2 4.600 31 + 0 1 0 2 4.600 32 + 0 0 1 2 4.600 33 + 1 0 0 3 3.100 34 + 0 1 0 3 3.100 35 + 0 0 1 3 3.100 36 + 1 0 0 3 1.900 37 + 0 1 0 3 1.900 38 + 0 0 1 3 1.900 39 + 1 0 0 3 1.190 40 + 0 1 0 3 1.190 41 + 0 0 1 3 1.190 42 + 2 0 0 0 21.700 43 + 1 1 0 0 21.700 44 + 1 0 1 0 21.700 45 + 0 2 0 0 21.700 46 + 0 1 1 0 21.700 47 + 0 0 2 0 21.700 48 + 2 0 0 0 13.150 49 + 1 1 0 0 13.150 50 + 1 0 1 0 13.150 51 + 0 2 0 0 13.150 52 + 0 1 1 0 13.150 53 + 0 0 2 0 13.150 54 + 2 0 0 0 9.000 55 + 1 1 0 0 9.000 56 + 1 0 1 0 9.000 57 + 0 2 0 0 9.000 58 + 0 1 1 0 9.000 59 + 0 0 2 0 9.000 60 + 2 0 0 1 6.800 61 + 1 1 0 1 6.800 62 + 1 0 1 1 6.800 63 + 0 2 0 1 6.800 64 + 0 1 1 1 6.800 65 + 0 0 2 1 6.800 66 + 2 0 0 1 4.350 67 + 1 1 0 1 4.350 68 + 1 0 1 1 4.350 69 + 0 2 0 1 4.350 70 + 0 1 1 1 4.350 71 + 0 0 2 1 4.350 72 + 2 0 0 1 2.850 73 + 1 1 0 1 2.850 74 + 1 0 1 1 2.850 75 + 0 2 0 1 2.850 76 + 0 1 1 1 2.850 77 + 0 0 2 1 2.850 78 + 2 0 0 2 1.900 79 + 1 1 0 2 1.900 80 + 1 0 1 2 1.900 81 + 0 2 0 2 1.900 82 + 0 1 1 2 1.900 83 + 0 0 2 2 1.900 84 + 3 0 0 0 2.000 85 + 2 1 0 0 2.000 86 + 2 0 1 0 2.000 87 + 1 2 0 0 2.000 88 + 1 1 1 0 2.000 89 + 1 0 2 0 2.000 90 + 0 3 0 0 2.000 91 + 0 2 1 0 2.000 92 + 0 1 2 0 2.000 93 + 0 0 3 0 2.000 94 + + Total number of charge fitting functions (nprimf) 277 + Total number of Cartesian basis functions (naos) 94 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + I 1 + --------------------------------------------------------------------------- + 0 0 0 0 381.000 1 + 0 0 0 0 95.600 2 + 0 0 0 0 53.900 3 + 0 0 0 1 61.350 4 + 0 0 0 1 23.200 5 + 0 0 0 2 12.250 6 + 0 0 0 2 8.500 7 + 0 0 0 3 8.550 8 + 0 0 0 3 5.450 9 + 0 0 0 4 3.800 10 + 0 0 0 4 2.500 11 + 0 0 0 4 1.690 12 + 1 0 0 0 95.600 13 + 0 1 0 0 95.600 14 + 0 0 1 0 95.600 15 + 1 0 0 0 35.200 16 + 0 1 0 0 35.200 17 + 0 0 1 0 35.200 18 + 1 0 0 0 22.300 19 + 0 1 0 0 22.300 20 + 0 0 1 0 22.300 21 + 1 0 0 1 13.200 22 + 0 1 0 1 13.200 23 + 0 0 1 1 13.200 24 + 1 0 0 1 9.900 25 + 0 1 0 1 9.900 26 + 0 0 1 1 9.900 27 + 1 0 0 2 7.000 28 + 0 1 0 2 7.000 29 + 0 0 1 2 7.000 30 + 1 0 0 2 4.600 31 + 0 1 0 2 4.600 32 + 0 0 1 2 4.600 33 + 1 0 0 3 3.100 34 + 0 1 0 3 3.100 35 + 0 0 1 3 3.100 36 + 1 0 0 3 1.900 37 + 0 1 0 3 1.900 38 + 0 0 1 3 1.900 39 + 1 0 0 3 1.190 40 + 0 1 0 3 1.190 41 + 0 0 1 3 1.190 42 + 2 0 0 0 21.700 43 + 1 1 0 0 21.700 44 + 1 0 1 0 21.700 45 + 0 2 0 0 21.700 46 + 0 1 1 0 21.700 47 + 0 0 2 0 21.700 48 + 2 0 0 0 13.150 49 + 1 1 0 0 13.150 50 + 1 0 1 0 13.150 51 + 0 2 0 0 13.150 52 + 0 1 1 0 13.150 53 + 0 0 2 0 13.150 54 + 2 0 0 0 9.000 55 + 1 1 0 0 9.000 56 + 1 0 1 0 9.000 57 + 0 2 0 0 9.000 58 + 0 1 1 0 9.000 59 + 0 0 2 0 9.000 60 + 2 0 0 1 6.800 61 + 1 1 0 1 6.800 62 + 1 0 1 1 6.800 63 + 0 2 0 1 6.800 64 + 0 1 1 1 6.800 65 + 0 0 2 1 6.800 66 + 2 0 0 1 4.350 67 + 1 1 0 1 4.350 68 + 1 0 1 1 4.350 69 + 0 2 0 1 4.350 70 + 0 1 1 1 4.350 71 + 0 0 2 1 4.350 72 + 2 0 0 1 2.850 73 + 1 1 0 1 2.850 74 + 1 0 1 1 2.850 75 + 0 2 0 1 2.850 76 + 0 1 1 1 2.850 77 + 0 0 2 1 2.850 78 + 2 0 0 2 1.900 79 + 1 1 0 2 1.900 80 + 1 0 1 2 1.900 81 + 0 2 0 2 1.900 82 + 0 1 1 2 1.900 83 + 0 0 2 2 1.900 84 + 3 0 0 0 2.000 85 + 2 1 0 0 2.000 86 + 2 0 1 0 2.000 87 + 1 2 0 0 2.000 88 + 1 1 1 0 2.000 89 + 1 0 2 0 2.000 90 + 0 3 0 0 2.000 91 + 0 2 1 0 2.000 92 + 0 1 2 0 2.000 93 + 0 0 3 0 2.000 94 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 12.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-13 + ------------------ Fit functions: 0.1000000000E-13 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-97 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 4465 4465 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: VERYGOOD + + Lebedev angular grid order: min: 13 max: 41 + Nr. of radial points: min: 175 max: 175 + + Total nr. of points: 175 + Nr. of blocks: 2 + Block length: 88 + Nr. of dummy points: 1 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: VERYGOOD + + Max L-expansion: min: 0 max: 0 + Nr. of radial interpolation points: min: 420 max: 420 + + + + ===== + S C F *** ScaSCF *** + ===== + + + CYCLE 1 + SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 + orbitals (Q,E): + --------------- + S :1...12 ( 2.00 -1451.2096) ( 2.00 -366.5128) ( 2.00 -161.1967) ( 2.00 -90.0136) + ( 2.00 -57.2797) ( 0.00 -39.3979) ( 0.00 -27.8183) ( 0.00 -18.9679) + ( 0.00 -12.1958) ( 0.00 581.1597) ( 0.00 4879.0173) ( 0.00 23365.9409) + P :1...10 ( 6.00 -356.7452) ( 6.00 -158.1455) ( 6.00 -88.6760) ( 5.00 -56.3044) + ( 0.00 -37.7476) ( 0.00 -24.8639) ( 0.00 -15.6733) ( 0.00 -9.3852) + ( 0.00 127.9723) ( 0.00 2818.2880) + D :1...7 (10.00 -156.4621) (10.00 -87.8080) ( 0.00 -55.5437) ( 0.00 -36.9500) + ( 0.00 -24.3433) ( 0.00 -14.9164) ( 0.00 7.0174) + F :1...1 ( 0.00 -24.4988) + + CYCLE 2 + SDIIS (wt 0.000): 1.0000 -0.0000 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 302.411154582114, max([F,P])= 41.039844053227 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1136.9381) ( 2.00 -130.1661) ( 2.00 -8.3882) ( 2.00 -0.0066) + ( 2.00 0.4270) ( 0.00 1.7088) + P :1...5 ( 6.00 -108.1432) ( 6.00 -2.8695) ( 6.00 0.1296) ( 5.00 0.4354) + ( 0.00 1.3273) + D :1...3 (10.00 0.4684) (10.00 1.6885) ( 0.00 4.3331) + F :1...1 ( 0.00 1.7344) + + CYCLE 3 + SDIIS (wt 0.000): 0.1422 0.8578 + A-DIIS (wt 1.000): 0.5092 0.4908 + DIIS coefficients: 0.5092 0.4908 + SCF Error: norm([F,P])= 115.646165585995, max([F,P])= 32.455850828112 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1207.8885) ( 2.00 -189.8213) ( 2.00 -44.4055) ( 2.00 -12.7449) + ( 2.00 -4.0251) ( 0.00 -0.8927) + P :1...5 ( 6.00 -169.8634) ( 6.00 -38.1719) ( 6.00 -10.6542) ( 5.00 -3.1958) + ( 0.00 -0.5876) + D :1...3 (10.00 -28.8924) (10.00 -7.5612) ( 0.00 -2.0060) + F :1...1 ( 0.00 -1.2159) + + CYCLE 4 + SDIIS (wt 0.000): 0.0149 -0.0035 0.9886 + A-DIIS (wt 1.000): 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 1.0000 + SCF Error: norm([F,P])= 16.611675091173, max([F,P])= 2.641395097502 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1206.2647) ( 2.00 -182.3709) ( 2.00 -33.2733) ( 2.00 -3.6393) + ( 2.00 -0.0206) ( 0.00 0.5269) + P :1...5 ( 6.00 -163.2493) ( 6.00 -27.1076) ( 6.00 -1.9037) ( 5.00 0.1109) + ( 0.00 0.3988) + D :1...3 (10.00 -17.7527) (10.00 0.2417) ( 0.00 0.6542) + F :1...1 ( 0.00 1.3254) + + CYCLE 5 + SDIIS (wt 0.000): 0.0091 -0.0129 0.5831 0.4207 + A-DIIS (wt 1.000): 0.0000 0.0000 0.7396 0.2604 + DIIS coefficients: 0.0000 0.0000 0.7396 0.2604 + SCF Error: norm([F,P])= 19.295160620287, max([F,P])= 6.030413111101 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.2612) ( 2.00 -186.4077) ( 2.00 -36.8409) ( 2.00 -6.0873) + ( 2.00 -0.5785) ( 0.00 0.1497) + P :1...5 ( 6.00 -167.3103) ( 6.00 -30.6803) ( 6.00 -4.1965) ( 5.00 -0.2285) + ( 0.00 0.1695) + D :1...3 (10.00 -21.3918) (10.00 -1.4540) ( 0.00 0.1895) + F :1...1 ( 0.00 0.7052) + + CYCLE 6 + SDIIS (wt 0.000): 0.0010 -0.0016 0.1079 -0.0701 0.9628 + A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 1.0000 + SCF Error: norm([F,P])= 2.831595197044, max([F,P])= 0.575844766335 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1211.6894) ( 2.00 -188.1818) ( 2.00 -38.6647) ( 2.00 -7.1839) + ( 2.00 -0.7686) ( 0.00 0.0717) + P :1...5 ( 6.00 -169.0466) ( 6.00 -32.4999) ( 6.00 -5.2151) ( 5.00 -0.3434) + ( 0.00 0.0740) + D :1...3 (10.00 -23.2364) (10.00 -2.3125) ( 0.00 0.1399) + F :1...1 ( 0.00 0.6080) + + CYCLE 7 + SDIIS (wt 0.000): -0.0001 0.0002 0.0417 -0.0140 0.5876 0.3847 + A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.4883 0.5117 + DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.4883 0.5117 + SCF Error: norm([F,P])= 3.003091598316, max([F,P])= 0.623587236776 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.3668) ( 2.00 -186.9177) ( 2.00 -37.6567) ( 2.00 -6.5740) + ( 2.00 -0.6036) ( 0.00 0.1164) + P :1...5 ( 6.00 -167.7632) ( 6.00 -31.4881) ( 6.00 -4.6388) ( 5.00 -0.2299) + ( 0.00 0.1007) + D :1...3 (10.00 -22.1932) (10.00 -1.8046) ( 0.00 0.2024) + F :1...1 ( 0.00 0.7147) + + CYCLE 8 + SDIIS (wt 0.585): -0.0000 -0.0000 -0.0017 -0.0021 0.0812 0.1021 0.8205 + A-DIIS (wt 0.415): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: -0.0000 -0.0000 -0.0010 -0.0012 0.0475 0.0597 0.8950 + SCF Error: norm([F,P])= 0.233720301953, max([F,P])= 0.042088383808 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5564) ( 2.00 -187.0619) ( 2.00 -37.7350) ( 2.00 -6.6280) + ( 2.00 -0.6453) ( 0.00 0.0987) + P :1...5 ( 6.00 -167.9153) ( 6.00 -31.5678) ( 6.00 -4.6931) ( 5.00 -0.2633) + ( 0.00 0.0875) + D :1...3 (10.00 -22.2783) (10.00 -1.8587) ( 0.00 0.1779) + F :1...1 ( 0.00 0.6779) + + CYCLE 9 + SDIIS (wt 0.886): -0.0000 0.0000 -0.0006 -0.0002 0.0169 0.0139 0.2645 0.7054 + A-DIIS (wt 0.114): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.9171 + DIIS coefficients: -0.0000 0.0000 -0.0005 -0.0001 0.0150 0.0123 0.2439 0.7294 + SCF Error: norm([F,P])= 0.064548819840, max([F,P])= 0.012237042189 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5135) ( 2.00 -187.0239) ( 2.00 -37.7057) ( 2.00 -6.6041) + ( 2.00 -0.6313) ( 0.00 0.1040) + P :1...5 ( 6.00 -167.8763) ( 6.00 -31.5383) ( 6.00 -4.6696) ( 5.00 -0.2525) + ( 0.00 0.0911) + D :1...3 (10.00 -22.2480) (10.00 -1.8361) ( 0.00 0.1854) + F :1...1 ( 0.00 0.6898) + + CYCLE 10 + SDIIS (wt 0.989): 0.0000 -0.0000 -0.0001 -0.0000 0.0008 0.0006 0.0432 0.2290 0.7265 + A-DIIS (wt 0.011): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + DIIS coefficients: 0.0000 -0.0000 -0.0001 -0.0000 0.0008 0.0006 0.0427 0.2266 0.7294 + SCF Error: norm([F,P])= 0.010261499142, max([F,P])= 0.002049049876 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5181) ( 2.00 -187.0285) ( 2.00 -37.7103) ( 2.00 -6.6082) + ( 2.00 -0.6335) ( 0.00 0.1033) + P :1...5 ( 6.00 -167.8809) ( 6.00 -31.5429) ( 6.00 -4.6736) ( 5.00 -0.2542) + ( 0.00 0.0905) + D :1...3 (10.00 -22.2526) (10.00 -1.8399) ( 0.00 0.1843) + F :1...1 ( 0.00 0.6880) + + CYCLE 11 + SDIIS (wt 1.000): -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0012 0.0054 0.0419 0.9514 + DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0012 0.0054 0.0419 0.9514 + SCF Error: norm([F,P])= 0.000243471109, max([F,P])= 0.000045651252 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5180) ( 2.00 -187.0283) ( 2.00 -37.7102) ( 2.00 -6.6081) + ( 2.00 -0.6334) ( 0.00 0.1033) + P :1...5 ( 6.00 -167.8808) ( 6.00 -31.5428) ( 6.00 -4.6735) ( 5.00 -0.2541) + ( 0.00 0.0906) + D :1...3 (10.00 -22.2525) (10.00 -1.8398) ( 0.00 0.1843) + F :1...1 ( 0.00 0.6880) + + CYCLE 12 + SDIIS (wt 1.000): 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0014 0.0380 0.9602 + DIIS coefficients: 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0014 0.0380 0.9602 + SCF Error: norm([F,P])= 0.000005095270, max([F,P])= 0.000000947721 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5180) ( 2.00 -187.0283) ( 2.00 -37.7102) ( 2.00 -6.6081) + ( 2.00 -0.6334) ( 0.00 0.1033) + P :1...5 ( 6.00 -167.8808) ( 6.00 -31.5428) ( 6.00 -4.6735) ( 5.00 -0.2541) + ( 0.00 0.0906) + D :1...3 (10.00 -22.2525) (10.00 -1.8398) ( 0.00 0.1843) + F :1...1 ( 0.00 0.6880) + + CYCLE 13 + SDIIS (wt 1.000): 0.0000 0.0000 0.0000 -0.0001 0.0277 0.9725 + DIIS coefficients: 0.0000 0.0000 0.0000 -0.0001 0.0277 0.9725 + SCF Error: norm([F,P])= 0.000000078426, max([F,P])= 0.000000014240 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5180) ( 2.00 -187.0283) ( 2.00 -37.7102) ( 2.00 -6.6081) + ( 2.00 -0.6334) ( 0.00 0.1033) + P :1...5 ( 6.00 -167.8808) ( 6.00 -31.5428) ( 6.00 -4.6735) ( 5.00 -0.2541) + ( 0.00 0.0906) + D :1...3 (10.00 -22.2525) (10.00 -1.8398) ( 0.00 0.1843) + F :1...1 ( 0.00 0.6880) + + CYCLE 14 + SDIIS (wt 1.000): -0.0000 -0.0000 -0.0000 -0.0003 0.0468 0.9535 + DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0003 0.0468 0.9535 + SCF Error: norm([F,P])= 0.000000006105, max([F,P])= 0.000000001455 + orbitals (Q,E): + --------------- + S :1...6 ( 2.00 -1210.5180) ( 2.00 -187.0283) ( 2.00 -37.7102) ( 2.00 -6.6081) + ( 2.00 -0.6334) ( 0.00 0.1033) + P :1...5 ( 6.00 -167.8808) ( 6.00 -31.5428) ( 6.00 -4.6735) ( 5.00 -0.2541) + ( 0.00 0.0906) + D :1...3 (10.00 -22.2525) (10.00 -1.8398) ( 0.00 0.1843) + F :1...1 ( 0.00 0.6880) + + SCF CONVERGED + + CYCLE 15 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 1.000): 0.0000 -0.0000 0.0017 0.0291 0.9692 + DIIS coefficients: 0.0000 -0.0000 0.0017 0.0291 0.9692 + SCF Error: norm([F,P])= 0.000000000249, max([F,P])= 0.000000000052 + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.12105180129589E+04 -32939.871 -4.87E-09 + 2 2.000 -0.18702832579578E+03 -5089.300 -4.88E-09 + 3 2.000 -0.37710176342778E+02 -1026.146 -4.57E-09 + 4 2.000 -0.66081077537444E+01 -179.816 -3.83E-09 + 5 2.000 -0.63342856615952E+00 -17.236 -3.79E-09 + 6 0.000 0.10329016812712E+00 2.811 + 7 0.000 0.13316749549667E+01 36.237 + 8 0.000 0.74658503848136E+01 203.156 + 9 0.000 0.43899363833457E+02 1194.562 + 10 0.000 0.77610949647752E+03 21119.014 + 11 0.000 0.50721639074974E+04 138020.602 + 12 0.000 0.23467671947468E+05 638587.845 + P + 1 6.000 -0.16788081803112E+03 -4568.269 -4.88E-09 + 2 6.000 -0.31542773042294E+02 -858.323 -4.28E-09 + 3 6.000 -0.46734962946302E+01 -127.172 -3.74E-09 + 4 5.000 -0.25413521781434E+00 -6.915 -3.16E-09 + 5 0.000 0.90565007234763E-01 2.464 + 6 0.000 0.80780778834072E+00 21.982 + 7 0.000 0.48598086045597E+01 132.242 + 8 0.000 0.31481253036158E+02 856.648 + 9 0.000 0.29836790399662E+03 8119.004 + 10 0.000 0.30293440018262E+04 82432.644 + D + 1 10.000 -0.22252487754616E+02 -605.521 -4.38E-09 + 2 10.000 -0.18398143957052E+01 -50.064 -3.80E-09 + 3 0.000 0.18429597649054E+00 5.015 + 4 0.000 0.12901297075795E+01 35.106 + 5 0.000 0.60292550524068E+01 164.064 + 6 0.000 0.27140965220639E+02 738.543 + 7 0.000 0.14344299149090E+03 3903.282 + F + 1 0.000 0.68802698350068E+00 18.722 + + + Partially Occupied: + 4 P -0.25413521781434E+00 + + HOMO : 5 S -0.63342856615952E+00 + LUMO : 5 P 0.90565007234763E-01 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.12105180129589E+04 -32939.8711 + S 2 2.00 -0.18702832579578E+03 -5089.2997 + P 1 6.00 -0.16788081803112E+03 -4568.2695 + S 3 2.00 -0.37710176342778E+02 -1026.1461 + P 2 6.00 -0.31542773042294E+02 -858.3225 + D 1 10.00 -0.22252487754616E+02 -605.5210 + S 4 2.00 -0.66081077537444E+01 -179.8158 + P 3 6.00 -0.46734962946302E+01 -127.1723 + D 2 10.00 -0.18398143957052E+01 -50.0639 + S 5 2.00 -0.63342856615952E+00 -17.2365 + P 4 5.00 -0.25413521781434E+00 -6.9154 + P 5 0.00 0.90565007234763E-01 2.4644 + S 6 0.00 0.10329016812712E+00 2.8107 + D 3 0.00 0.18429597649054E+00 5.0149 + F 1 0.00 0.68802698350068E+00 18.7222 + P 6 0.00 0.80780778834072E+00 21.9816 + D 4 0.00 0.12901297075795E+01 35.1062 + S 7 0.00 0.13316749549667E+01 36.2367 + P 7 0.00 0.48598086045597E+01 132.2421 + D 5 0.00 0.60292550524068E+01 164.0644 + S 8 0.00 0.74658503848136E+01 203.1561 + D 6 0.00 0.27140965220639E+02 738.5432 + P 8 0.00 0.31481253036158E+02 856.6485 + S 9 0.00 0.43899363833457E+02 1194.5625 + D 7 0.00 0.14344299149090E+03 3903.2824 + P 9 0.00 0.29836790399662E+03 8119.0038 + S 10 0.00 0.77610949647752E+03 21119.0139 + P 10 0.00 0.30293440018262E+04 82432.6445 + S 11 0.00 0.50721639074974E+04 138020.6025 + S 12 0.00 0.23467671947468E+05 638587.8453 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 I -0.0000 10.0000 23.0000 20.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 I 0.0077 0.2033 1.8611 -0.1638 2.0857 1.6138 -0.1116 1.5231 0.9907 0.8050 + 1.0393 0.1457 0.0058 0.0058 0.0058 0.4030 0.4030 0.4030 1.5745 1.5745 + 1.5745 1.3345 1.3345 1.3345 0.6543 0.6543 0.6543 1.3348 1.3348 1.3348 + 0.7235 0.7235 0.7235 0.6841 0.6841 0.6841 0.8163 0.8163 0.8163 0.1359 + 0.1359 0.1359 0.1405 0.2108 0.2108 0.1405 0.2108 0.1405 0.8032 1.2048 + 1.2048 0.8032 1.2048 0.8032 0.4017 0.6026 0.6026 0.4017 0.6026 0.4017 + 0.5180 0.7770 0.7770 0.5180 0.7770 0.5180 0.6790 1.0185 1.0185 0.6790 + 1.0185 0.6790 0.1243 0.1865 0.1865 0.1243 0.1865 0.1243 -0.0000 -0.0001 + -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + -0.0000 + Net Total: -0.00000000 + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) I 329.16614573 + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I + + +JSONified input: +++++++++++++++++ +{ + "Create": "C m=12.0000000000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/C", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.6DA24EBA.C + + +JSONified input: +++++++++++++++++ +{ + "Create": "F m=18.9984030000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/F", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.3645FD21.F + + +JSONified input: +++++++++++++++++ +{ + "Create": "N m=14.0030740000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/N", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.7C0FA69E.N + + +JSONified input: +++++++++++++++++ +{ + "Create": "H m=1.00782500000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/H", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.437C9898.H + + +JSONified input: +++++++++++++++++ +{ + "Create": "O m=15.9949140000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/O", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4C959417.O + + +JSONified input: +++++++++++++++++ +{ + "Create": "I m=126.904468000000 /cm/shared/package/ams2021.102/atomicdata/ADF/ZORA/TZ2P/I", + "CorePotentials": { + "_1": [], + "_h": "/scratch/161583/amstmp_geometry_kid0.963279566/t12.rel" + }, + "relativity": { + "level": "Scalar" + }, + "xc": { + "dispersion": "GRIMME3 BJDAMP", + "gga": "BLYP" + } +} + + +JSONified input traversal: +++++++++++++++++++++++++++ +2 4 , path = +7 0 Create, path = Create +2 2 CorePotentials, path = CorePotentials +3 0 _1, path = CorePotentials%_1 +7 0 _h, path = CorePotentials%_h +2 1 relativity, path = relativity +7 0 level, path = relativity%level +2 2 xc, path = xc +7 0 dispersion, path = xc%dispersion +7 0 gga, path = xc%gga + Using the following fragment file: /scistor/tc/yhk800/PhD/ychem/calculations2/c + b564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate + /geometry/t21.4DC47209.I diff --git a/test/fixtures/radical_addition_ts/geometry/adf.rkf b/test/fixtures/radical_addition_ts/geometry/adf.rkf new file mode 100644 index 00000000..8a2c0851 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/adf.rkf differ diff --git a/test/fixtures/radical_addition_ts/geometry/ams.rkf b/test/fixtures/radical_addition_ts/geometry/ams.rkf new file mode 100644 index 00000000..756af442 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/ams.rkf differ diff --git a/test/fixtures/radical_addition_ts/geometry/geometry.dill b/test/fixtures/radical_addition_ts/geometry/geometry.dill new file mode 100644 index 00000000..7994d3c0 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/geometry.dill differ diff --git a/test/fixtures/radical_addition_ts/geometry/geometry.err b/test/fixtures/radical_addition_ts/geometry/geometry.err new file mode 100644 index 00000000..2c18f7d8 --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/geometry.err @@ -0,0 +1 @@ +NORMAL TERMINATION diff --git a/test/fixtures/radical_addition_ts/geometry/geometry.in b/test/fixtures/radical_addition_ts/geometry/geometry.in new file mode 100644 index 00000000..c745107d --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/geometry.in @@ -0,0 +1,66 @@ +NormalModes + ReScanFreqRange -10000000.0 10.0 +End + +PESPointCharacter + NegativeFrequenciesTolerance -50 +End + +Properties + NormalModes Yes + PESPointCharacter Yes +End + +System + Atoms + C 2.8309957737 -0.6134168791 0.0099448710 + C 1.6113119451 -0.9251062814 0.5579000237 + C 0.8822289580 -0.1063671341 1.4888721880 + C 1.4719006979 1.3038136367 1.7865500408 + F 0.7070388307 2.0072721417 2.6065354248 + F 1.6196659955 2.0095192930 0.6516577977 + F 2.6931750253 1.2023856693 2.3423683467 + C 3.4334343430 -1.4481192778 -0.9626954461 + N 3.9156097958 -2.1303406539 -1.7552204363 + H 3.2690239006 0.3701238377 0.1359401018 + H 1.1660694315 -1.8941157037 0.3588315397 + O -0.1491592708 -0.4385973008 2.0397194582 + I -2.6676354839 0.0843688363 0.5417118124 + I -0.8683083912 0.3277178781 -1.4344591164 + H 4.1285665144 -2.4848105349 1.7200898695 + C 4.4538462746 -1.4608568783 1.7123554265 + H 4.1287379010 -0.8143943800 2.5064306751 + H 5.3623983168 -1.2174380282 1.1929099728 + End + Charge 0.0 +End + +TransitionStateSearch + ReactionCoordinate + Distance 1 16 1.0 + End +End + +task TransitionStateSearch + +Engine adf + NumericalQuality Good + Relativity + Level Scalar + End + SCF + Iterations 600 + End + SpinPolarization 1.0 + Unrestricted Yes + XC + Dispersion GRIMME3 BJDAMP + GGA BLYP + End + basis + Core None + Type TZ2P + End + symmetry NOSYM +EndEngine + diff --git a/test/fixtures/radical_addition_ts/geometry/geometry.out b/test/fixtures/radical_addition_ts/geometry/geometry.out new file mode 100644 index 00000000..84454c99 --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/geometry.out @@ -0,0 +1,40330 @@ + + + Parallel Execution: Process Information + ============================================================================== + Rank Node Name NodeID MyNodeRank NodeMaster + 0 node110 0 0 0 + 1 node110 0 1 -1 + 2 node110 0 2 -1 + 3 node110 0 3 -1 + 4 node110 0 4 -1 + 5 node110 0 5 -1 + 6 node110 0 6 -1 + 7 node110 0 7 -1 + 8 node110 0 8 -1 + 9 node110 0 9 -1 + 10 node110 0 10 -1 + 11 node110 0 11 -1 + 12 node110 0 12 -1 + 13 node110 0 13 -1 + 14 node110 0 14 -1 + 15 node110 0 15 -1 + 16 node110 0 16 -1 + 17 node110 0 17 -1 + 18 node110 0 18 -1 + 19 node110 0 19 -1 + 20 node110 0 20 -1 + 21 node110 0 21 -1 + 22 node110 0 22 -1 + 23 node110 0 23 -1 + 24 node110 0 24 -1 + 25 node110 0 25 -1 + 26 node110 0 26 -1 + 27 node110 0 27 -1 + 28 node110 0 28 -1 + 29 node110 0 29 -1 + 30 node110 0 30 -1 + 31 node110 0 31 -1 + ============================================================================== + + +May use up to 122928MB of RAM as shared memory on node 0 + + ******************************************************************************* + * * + * -------------------------------- * + * Amsterdam Modeling Suite (AMS) 2021.102 * + * -------------------------------- * + * r95042 2021-06-07 * + * * + * * + * ================= * + * | | * + * | A M S | * + * | | * + * ================= * + * * + * * + * Online information and documentation: https://www.scm.com/support/ * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using AMS results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of AMS, https://www.scm.com/license-terms/ * + * * + ********************** x86_64_linux_intel / intelmpi ************************ + + Licensed to: Prof. Koop Lammertsma / VU, FEW, Organische en Anorganische Chemie / Amsterdam / THE NETHERLANDS 2023-03-16 16:27:48 + SCM User ID: u7450 + + AMS 2021.102 RunTime: Mar29-2023 11:56:07 ShM Nodes: 1 Procs: 32 + + AMS jobname: geometry + AMS jobid : 963279566 + + Start directory: /scistor/tc/yhk800/PhD/ychem/calculations2/cb564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate/geometry/ + Results directory: /scistor/tc/yhk800/PhD/ychem/calculations2/cb564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate/geometry/ + Scratch directory: /scratch/161583/amstmp_geometry_kid0.963279566/ + + + Communication costs MPI_COMM_WORLD: 3.061 usec per message, 0.0084 usec per 8-byte item + Communication costs for intra-node: 2.996 usec per message, 0.0077 usec per 8-byte item + + RNG seed: -1015094034 -1947018142 -1288145311 118289511 1009813866 -519669873 -328414497 1758986856 + + + + ************************************************************************* + * ADF 2021.102 RunTime: Mar29-2023 11:56:08 ShM Nodes: 1 Procs: 32 * + ************************************************************************* + + ***************************** + * TRANSITION STATE SEARCH * + ***************************** + +Optimization Method Quasi Newton +Optimization Coordinates Delocalized Coordinates +Optimize lattice F + + ------------------------------------------------------ + Convergence criteria (Hartree,Angstrom) + ------------------------------------------------------ + Maximum gradient 0.001000000000 + Maximum rms gradient 0.000666666667 + Maximum step allowed 0.010000000000 + Maximum rms step allowed 0.006666666667 + Maximum energy change allowe 0.000180000000 + Maximum stress energy allowe 0.000500000000 + +Initial model Hessian Automatic Hessian + +------------------------------------ +Quasi-Newton Optimizer Parameters +------------------------------------ +Hessian Update Method Bofill +Maximum number of steps 250 +First GDIIS cycle 0 +Maximum GDIIS vectors 0 +Trust radius (bohr) 0.200000 +Trust radius varies F +Constraints converged at all steps T +Use projector T + + Rigid motions settings for: old optimizer + Atomic rotations (x,y,z): T T T + Atomic translations (x,y,z): T T T + Tolerance: 1.000000000000000E-006 + + 1 TSRC entries: + i type a1 a2 a3 a4 coef + 1 Distance 1 16 1.000 + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.83099577 -0.61341688 0.00994487 + 2 C 1.61131195 -0.92510628 0.55790002 + 3 C 0.88222896 -0.10636713 1.48887219 + 4 C 1.47190070 1.30381364 1.78655004 + 5 F 0.70703883 2.00727214 2.60653542 + 6 F 1.61966600 2.00951929 0.65165780 + 7 F 2.69317503 1.20238567 2.34236835 + 8 C 3.43343434 -1.44811928 -0.96269545 + 9 N 3.91560980 -2.13034065 -1.75522044 + 10 H 3.26902390 0.37012384 0.13594010 + 11 H 1.16606943 -1.89411570 0.35883154 + 12 O -0.14915927 -0.43859730 2.03971946 + 13 I -2.66763548 0.08436884 0.54171181 + 14 I -0.86830839 0.32771788 -1.43445912 + 15 H 4.12856651 -2.48481053 1.72008987 + 16 C 4.45384627 -1.46085688 1.71235543 + 17 H 4.12873790 -0.81439438 2.50643068 + 18 H 5.36239832 -1.21743803 1.19290997 + +Total System Charge 0.00000 + + +---------------- +ADF Engine Input +---------------- + + NumericalQuality Good + Relativity + Level Scalar + End + SCF + Iterations 600 + End + SpinPolarization 1.0 + Unrestricted Yes + XC + Dispersion GRIMME3 BJDAMP + GGA BLYP + End + basis + Core None + Type TZ2P + End + symmetry NOSYM + + + Title: *** (NO TITLE) *** + + Using automatic Hessian for delocalized coordinates. + *** GOStep1 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.007810 0.003776 -0.013397 + 2 C -0.005750 0.014515 0.007658 + 3 C -0.022957 -0.014454 0.007485 + 4 C 0.016223 0.017665 0.004228 + 5 F 0.027774 -0.018585 -0.027204 + 6 F -0.003123 -0.027102 0.039907 + 7 F -0.043207 0.004062 -0.025059 + 8 C 0.019438 -0.024635 -0.026878 + 9 N -0.022847 0.031366 0.038663 + 10 H -0.002268 0.000046 0.001829 + 11 H 0.002056 0.002588 0.001341 + 12 O 0.021750 0.017355 -0.026256 + 13 I 0.021277 -0.001610 -0.001975 + 14 I -0.001975 -0.002652 0.015752 + 15 H 0.005086 0.011570 0.002729 + 16 C 0.002070 -0.003823 0.000415 + 17 H 0.004367 -0.007208 -0.007447 + 18 H -0.010104 -0.002874 0.008209 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) TSRC Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37296532 -0.08449678 + 2 bnd 2 3 0 0 1.43826457 -0.00142324 + 3 bnd 3 4 0 0 1.55722017 0.00000000 + 4 bnd 4 6 0 0 1.34455772 0.00000000 + 5 bnd 4 5 0 0 1.32372338 -0.00000000 + 6 bnd 4 7 0 0 1.34563465 0.00000000 + 7 bnd 1 8 0 0 1.41622368 -0.05379562 + 8 bnd 8 9 0 0 1.15152726 0.00000000 + 9 bnd 1 10 0 0 1.08401835 0.00000000 + 10 bnd 2 11 0 0 1.08482645 -0.00000000 + 11 bnd 3 12 0 0 1.21555390 0.00018705 + 12 bnd 13 14 0 0 2.68366322 0.00013403 + 13 bnd 15 16 0 0 1.07440581 0.00000000 + 14 bnd 16 18 0 0 1.07449669 -0.00000000 + 15 bnd 16 17 0 0 1.07432058 0.00000000 + 16 bnd 2 14 0 0 3.41871033 -0.00196385 + 17 bnd 12 13 0 0 2.97661602 0.00050848 + 18 bnd 3 14 0 0 3.43492019 0.00193898 + 19 bnd 1 16 0 0 2.50000000 0.34554633 + 20 bnd 2 16 0 0 3.11444977 0.19769563 + 21 bnd 8 16 0 0 2.86309272 0.16778562 + 22 ang 2 1 8 0 121.21084445 0.02014817 + 23 ang 2 1 10 0 121.23536163 -0.00218564 + 24 ang 2 1 16 0 103.17577871 -0.03042177 + 25 ang 8 1 10 0 116.27578981 -0.00532297 + 26 ang 8 1 16 0 89.52754432 -0.04549271 + 27 ang 10 1 16 0 88.05756578 0.01958188 + 28 ang 1 2 3 0 125.41033025 -0.00017012 + 29 ang 1 2 11 0 119.61385204 -0.00766055 + 30 ang 1 2 14 0 109.18077685 -0.02346510 + 31 ang 1 2 16 0 51.40537045 0.05847795 + 32 ang 3 2 11 0 114.78450760 0.00947750 + 33 ang 3 2 14 0 78.51830995 0.00152542 + 34 ang 3 2 16 0 108.70219909 -0.01442759 + 35 ang 11 2 14 0 85.56712792 0.00727363 + 36 ang 11 2 16 0 106.79560298 -0.02901787 + 37 ang 14 2 16 0 160.22800340 0.03547597 + 38 ang 2 3 4 0 116.56958428 0.00099968 + 39 ang 2 3 12 0 124.60106626 -0.00157273 + 40 ang 2 3 14 0 77.25554290 -0.00129481 + 41 ang 4 3 12 0 118.82783467 0.00056996 + 42 ang 4 3 14 0 103.95907434 0.00064703 + 43 ang 12 3 14 0 89.30070822 -0.00002163 + 44 ang 3 4 6 0 110.82810795 0.00000000 + 45 ang 3 4 5 0 112.38696476 -0.00000000 + 46 ang 3 4 7 0 110.75511812 -0.00000000 + 47 ang 6 4 5 0 107.90474392 -0.00000000 + 48 ang 6 4 7 0 106.76592330 -0.00000000 + 49 ang 5 4 7 0 107.97489705 0.00000000 + 50 ang 1 8 16 0 60.82700897 0.07479566 + 51 ang 9 8 16 0 119.41720097 -0.00000000 + 52 ang 3 12 13 0 116.22003754 -0.00004726 + 53 ang 14 13 12 0 79.58577475 0.00034525 + 54 ang 13 14 2 0 91.37110954 -0.00079091 + 55 ang 13 14 3 0 72.75470618 -0.00020260 + 56 ang 15 16 18 0 118.38412525 0.00070459 + 57 ang 15 16 17 0 118.45997452 0.00140995 + 58 ang 15 16 1 0 97.55230266 -0.00828929 + 59 ang 15 16 2 0 83.70146504 0.00752214 + 60 ang 15 16 8 0 84.43725044 0.00727923 + 61 ang 18 16 17 0 118.48223425 -0.00139843 + 62 ang 18 16 1 0 98.21543097 0.00333212 + 63 ang 18 16 2 0 123.61225170 -0.02470028 + 64 ang 18 16 8 0 81.29604467 0.01757068 + 65 ang 17 16 1 0 95.90689022 0.00328050 + 66 ang 17 16 2 0 83.93101338 0.01618628 + 67 ang 17 16 8 0 125.45517931 -0.02611512 + 68 ang 2 16 8 0 47.74878339 -0.04756870 + 69 dih 8 1 2 3 183.90903546 -0.04496685 + 70 dih 8 1 2 11 9.20884621 -0.06818675 + 71 dih 8 1 2 14 -86.73732537 -0.05967368 + 72 dih 8 1 2 16 97.58147183 -0.06826857 + 73 dih 10 1 2 3 -9.48424214 0.01959219 + 74 dih 10 1 2 11 175.81556860 -0.00362771 + 75 dih 10 1 2 14 79.86939702 0.00488536 + 76 dih 10 1 2 16 264.18819422 -0.00370952 + 77 dih 16 1 2 3 86.32756363 0.02330172 + 78 dih 16 1 2 11 -88.37262562 0.00008182 + 79 dih 16 1 2 14 175.68120279 0.00859488 + 80 dih 1 2 3 4 6.07732138 -0.02772609 + 81 dih 1 2 3 12 185.62283006 -0.02818597 + 82 dih 1 2 3 14 105.48250527 -0.02775070 + 83 dih 11 2 3 4 181.00294692 -0.00627442 + 84 dih 11 2 3 12 0.54845561 -0.00673430 + 85 dih 11 2 3 14 -79.59186919 -0.00629903 + 86 dih 14 2 3 4 260.59481611 0.00002461 + 87 dih 14 2 3 12 80.14032479 -0.00043527 + 88 dih 16 2 3 4 61.50938924 0.03509409 + 89 dih 16 2 3 12 241.05489793 0.03463422 + 90 dih 16 2 3 14 160.91457314 0.03506949 + 91 dih 2 3 4 6 56.42327438 -0.00047317 + 92 dih 2 3 4 5 177.24982480 -0.00047317 + 93 dih 2 3 4 7 -61.88526233 -0.00047317 + 94 dih 12 3 4 6 236.85029732 -0.00003066 + 95 dih 12 3 4 5 -2.32315226 -0.00003066 + 96 dih 12 3 4 7 118.54176060 -0.00003066 + 97 dih 14 3 4 6 -26.11592315 0.00050383 + 98 dih 14 3 4 5 94.71062727 0.00050383 + 99 dih 14 3 4 7 215.57554014 0.00050383 + 100 dih 2 1 8 16 254.83939574 0.06120348 + 101 dih 10 1 8 16 87.60011370 -0.00049563 + 102 dih 2 3 12 13 -86.29364029 0.00151510 + 103 dih 4 3 12 13 93.24236447 0.00104711 + 104 dih 14 3 12 13 -12.34189632 0.00023496 + 105 dih 12 13 14 2 10.42230904 0.00045862 + 106 dih 12 13 14 3 -5.30500516 0.00009252 + 107 dih 1 2 14 13 197.14996030 -0.00195401 + 108 dih 1 2 14 3 236.26483393 -0.00053131 + 109 dih 3 2 14 13 -39.11487364 -0.00142270 + 110 dih 11 2 14 13 77.29546673 0.00619460 + 111 dih 11 2 14 3 116.41034036 0.00761730 + 112 dih 16 2 14 13 207.16993251 0.00362117 + 113 dih 16 2 14 3 246.28480614 0.00504386 + 114 dih 3 12 13 14 16.14931032 -0.00025056 + 115 dih 2 3 14 13 138.67078367 -0.00161069 + 116 dih 4 3 14 13 253.27304800 -0.00087900 + 117 dih 4 3 14 2 114.60226433 0.00073169 + 118 dih 12 3 14 13 12.86734479 -0.00021101 + 119 dih 12 3 14 2 234.19656112 0.00139968 + 120 dih 2 1 16 15 57.53335771 0.00022858 + 121 dih 2 1 16 18 177.77541471 -0.00027429 + 122 dih 2 1 16 17 -62.26821912 -0.00029792 + 123 dih 2 1 16 8 122.02481535 0.00438986 + 124 dih 8 1 16 15 -64.49145764 -0.00416128 + 125 dih 8 1 16 18 55.75059936 -0.00466416 + 126 dih 8 1 16 17 175.70696553 -0.00468778 + 127 dih 8 1 16 2 237.97518465 -0.00438986 + 128 dih 10 1 16 15 179.19765131 -0.00023162 + 129 dih 10 1 16 18 -60.56029169 -0.00073449 + 130 dih 10 1 16 17 59.39607448 -0.00075812 + 131 dih 10 1 16 2 121.66429360 -0.00046020 + 132 dih 10 1 16 8 243.68910895 0.00392966 + 133 dih 1 2 16 15 237.29509375 0.00064503 + 134 dih 1 2 16 18 -2.64406437 0.00045434 + 135 dih 1 2 16 17 117.69941725 0.00362617 + 136 dih 1 2 16 8 -34.50954018 0.00757856 + 137 dih 3 2 16 15 116.46494226 -0.00482977 + 138 dih 3 2 16 18 236.52578414 -0.00502046 + 139 dih 3 2 16 17 -3.13073425 -0.00184863 + 140 dih 3 2 16 1 239.16984851 -0.00547480 + 141 dih 3 2 16 8 204.66030833 0.00210375 + 142 dih 11 2 16 15 -7.90085737 0.01018014 + 143 dih 11 2 16 18 112.15998451 0.00998945 + 144 dih 11 2 16 17 232.50346612 0.01316128 + 145 dih 11 2 16 1 114.80404888 0.00953511 + 146 dih 11 2 16 8 80.29450870 0.01711366 + 147 dih 14 2 16 15 225.15766823 0.00214117 + 148 dih 14 2 16 18 -14.78148989 0.00195048 + 149 dih 14 2 16 17 105.56199173 0.00512231 + 150 dih 14 2 16 1 -12.13742552 0.00149614 + 151 dih 14 2 16 8 -46.64696570 0.00907470 + 152 dih 1 8 16 15 115.98283236 -0.00487449 + 153 dih 1 8 16 18 235.85753098 -0.00935902 + 154 dih 1 8 16 17 -5.24474522 -0.00399405 + 155 dih 1 8 16 2 29.44818923 -0.01048513 + 156 dih 9 8 16 15 -63.61408199 0.00086805 + 157 dih 9 8 16 18 56.26061664 -0.00361649 + 158 dih 9 8 16 17 175.15834043 0.00174849 + 159 dih 9 8 16 1 180.40308566 0.00574254 + 160 dih 9 8 16 2 209.85127489 -0.00474259 +Hessian eigenvector 1( 0.003) has overlap with TSRC: 0.83182E-02 +Hessian eigenvector 2( 0.004) has overlap with TSRC: 0.70250E-03 +Hessian eigenvector 3( 0.004) has overlap with TSRC: 0.42364E-03 +Hessian eigenvector 4( 0.006) has overlap with TSRC: 0.47926E-02 +Hessian eigenvector 5( 0.010) has overlap with TSRC: 0.92719E-03 +Hessian eigenvector 6( 0.013) has overlap with TSRC: 0.31998E+00 +Hessian eigenvector 7( 0.015) has overlap with TSRC: 0.85904E-01 +Hessian eigenvector 8( 0.016) has overlap with TSRC: 0.29642E-01 +Hessian eigenvector 9( 0.020) has overlap with TSRC: 0.15107E-03 +Hessian eigenvector 10( 0.022) has overlap with TSRC: 0.11636E+00 +Hessian eigenvector 11( 0.027) has overlap with TSRC: 0.88262E-01 +Hessian eigenvector 12( 0.036) has overlap with TSRC: 0.34018E-01 +Hessian eigenvector 13( 0.043) has overlap with TSRC: 0.36222E-01 +Hessian eigenvector 14( 0.044) has overlap with TSRC: 0.75392E-01 +Hessian eigenvector 15( 0.054) has overlap with TSRC: 0.13594E-01 +Hessian eigenvector 16( 0.068) has overlap with TSRC: 0.42210E-01 +Hessian eigenvector 17( 0.071) has overlap with TSRC: 0.14327E-01 +Hessian eigenvector 18( 0.076) has overlap with TSRC: 0.25514E-01 +Hessian eigenvector 19( 0.079) has overlap with TSRC: 0.66531E-01 +Hessian eigenvector 20( 0.083) has overlap with TSRC: 0.41799E-04 +Hessian eigenvector 21( 0.083) has overlap with TSRC: 0.20136E-02 +Hessian eigenvector 22( 0.086) has overlap with TSRC: 0.99088E-06 +Hessian eigenvector 23( 0.093) has overlap with TSRC: 0.22840E-01 +Hessian eigenvector 24( 0.099) has overlap with TSRC: 0.21475E-01 +Hessian eigenvector 25( 0.108) has overlap with TSRC: 0.11500E-13 +Hessian eigenvector 26( 0.119) has overlap with TSRC: 0.12323E-01 +Hessian eigenvector 27( 0.121) has overlap with TSRC: 0.25616E+00 +Hessian eigenvector 28( 0.143) has overlap with TSRC: 0.15351E+00 +Hessian eigenvector 29( 0.193) has overlap with TSRC: 0.55110E-03 +Hessian eigenvector 30( 0.225) has overlap with TSRC: 0.26750E-07 +Hessian eigenvector 31( 0.225) has overlap with TSRC: 0.14384E-07 +Hessian eigenvector 32( 0.233) has overlap with TSRC: 0.73449E-11 +Hessian eigenvector 33( 0.236) has overlap with TSRC: 0.10373E-02 +Hessian eigenvector 34( 0.355) has overlap with TSRC: 0.17375E-05 +Hessian eigenvector 35( 0.456) has overlap with TSRC: 0.11864E-01 +Hessian eigenvector 36( 0.463) has overlap with TSRC: 0.79474E-01 +Hessian eigenvector 37( 0.494) has overlap with TSRC: 0.34456E-14 +Hessian eigenvector 38( 0.501) has overlap with TSRC: 0.93396E-02 +Hessian eigenvector 39( 0.502) has overlap with TSRC: 0.69109E-14 +Hessian eigenvector 40( 0.503) has overlap with TSRC: 0.67724E-14 +Hessian eigenvector 41( 0.507) has overlap with TSRC: 0.46980E-14 +Hessian eigenvector 42( 0.507) has overlap with TSRC: 0.14490E-14 +Hessian eigenvector 43( 0.507) has overlap with TSRC: 0.36869E-14 +Hessian eigenvector 44( 0.551) has overlap with TSRC: 0.28412E-14 +Hessian eigenvector 45( 0.551) has overlap with TSRC: 0.14427E-14 +Hessian eigenvector 46( 0.559) has overlap with TSRC: 0.79244E-15 +Hessian eigenvector 47( 0.581) has overlap with TSRC: 0.40241E-03 +Hessian eigenvector 48( 0.637) has overlap with TSRC: 0.34976E-15 +Hessian eigenvector 6 has the largest overlap with TSRC: 0.31998 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37296532 -0.00882534 + 2 bnd 2 3 0 0 1.43826457 0.00030254 + 3 bnd 3 4 0 0 1.55722017 0.00000000 + 4 bnd 4 6 0 0 1.34455772 -0.00000000 + 5 bnd 4 5 0 0 1.32372338 0.00000000 + 6 bnd 4 7 0 0 1.34563465 0.00000000 + 7 bnd 1 8 0 0 1.41622368 -0.00324979 + 8 bnd 8 9 0 0 1.15152726 0.00000000 + 9 bnd 1 10 0 0 1.08401835 0.00000000 + 10 bnd 2 11 0 0 1.08482645 0.00000000 + 11 bnd 3 12 0 0 1.21555390 -0.00020964 + 12 bnd 13 14 0 0 2.68366322 0.00047029 + 13 bnd 15 16 0 0 1.07440581 0.00000000 + 14 bnd 16 18 0 0 1.07449669 0.00000000 + 15 bnd 16 17 0 0 1.07432058 -0.00000000 + 16 bnd 2 14 0 0 3.41871033 0.00203038 + 17 bnd 12 13 0 0 2.97661602 0.00023779 + 18 bnd 3 14 0 0 3.43492019 -0.00311038 + 19 bnd 1 16 0 0 2.50000000 0.45251754 + 20 bnd 2 16 0 0 3.11444977 0.05925907 + 21 bnd 8 16 0 0 2.86309272 0.03975594 + 22 ang 2 1 8 0 121.21084445 0.01012560 + 23 ang 2 1 10 0 121.23536163 0.03190923 + 24 ang 2 1 16 0 103.17577871 -0.16961334 + 25 ang 8 1 10 0 116.27578981 0.03788055 + 26 ang 8 1 16 0 89.52754432 -0.15060983 + 27 ang 10 1 16 0 88.05756578 -0.02600467 + 28 ang 1 2 3 0 125.41033025 0.01042500 + 29 ang 1 2 11 0 119.61385204 0.00115338 + 30 ang 1 2 14 0 109.18077685 -0.00148242 + 31 ang 1 2 16 0 51.40537045 0.15714472 + 32 ang 3 2 11 0 114.78450760 -0.00774505 + 33 ang 3 2 14 0 78.51830995 -0.00189693 + 34 ang 3 2 16 0 108.70219909 -0.05077959 + 35 ang 11 2 14 0 85.56712792 -0.04276316 + 36 ang 11 2 16 0 106.79560298 -0.05317574 + 37 ang 14 2 16 0 160.22800340 0.15802296 + 38 ang 2 3 4 0 116.56958428 0.00255848 + 39 ang 2 3 12 0 124.60106626 -0.00268233 + 40 ang 2 3 14 0 77.25554290 0.00180460 + 41 ang 4 3 12 0 118.82783467 -0.00016423 + 42 ang 4 3 14 0 103.95907434 -0.04825104 + 43 ang 12 3 14 0 89.30070822 0.00668382 + 44 ang 3 4 6 0 110.82810795 -0.00000248 + 45 ang 3 4 5 0 112.38696476 0.00000011 + 46 ang 3 4 7 0 110.75511812 0.00000237 + 47 ang 6 4 5 0 107.90474392 -0.00000377 + 48 ang 6 4 7 0 106.76592330 -0.00000019 + 49 ang 5 4 7 0 107.97489705 0.00000396 + 50 ang 1 8 16 0 60.82700897 0.15618969 + 51 ang 9 8 16 0 119.41720097 -0.00000000 + 52 ang 3 12 13 0 116.22003754 -0.00709261 + 53 ang 14 13 12 0 79.58577475 0.00271084 + 54 ang 13 14 2 0 91.37110954 -0.00328586 + 55 ang 13 14 3 0 72.75470618 -0.00215034 + 56 ang 15 16 18 0 118.38412525 -0.00058023 + 57 ang 15 16 17 0 118.45997452 -0.00086925 + 58 ang 15 16 1 0 97.55230266 0.00942517 + 59 ang 15 16 2 0 83.70146504 -0.00211344 + 60 ang 15 16 8 0 84.43725044 -0.00780812 + 61 ang 18 16 17 0 118.48223425 0.00142353 + 62 ang 18 16 1 0 98.21543097 -0.01011162 + 63 ang 18 16 2 0 123.61225170 0.00210413 + 64 ang 18 16 8 0 81.29604467 0.01083404 + 65 ang 17 16 1 0 95.90689022 0.00076907 + 66 ang 17 16 2 0 83.93101338 -0.00029279 + 67 ang 17 16 8 0 125.45517931 -0.00293919 + 68 ang 2 16 8 0 47.74878339 -0.00759562 + 69 dih 8 1 2 3 183.90903546 -0.25267163 + 70 dih 8 1 2 11 9.20884621 -0.30522557 + 71 dih 8 1 2 14 -86.73732537 -0.25259181 + 72 dih 8 1 2 16 97.58147183 -0.28819551 + 73 dih 10 1 2 3 -9.48424214 0.16486203 + 74 dih 10 1 2 11 175.81556860 0.11230809 + 75 dih 10 1 2 14 79.86939702 0.16494185 + 76 dih 10 1 2 16 264.18819422 0.12933815 + 77 dih 16 1 2 3 86.32756363 0.03552388 + 78 dih 16 1 2 11 -88.37262562 -0.01703006 + 79 dih 16 1 2 14 175.68120279 0.03560370 + 80 dih 1 2 3 4 6.07732138 0.05068058 + 81 dih 1 2 3 12 185.62283006 0.00746534 + 82 dih 1 2 3 14 105.48250527 -0.00325593 + 83 dih 11 2 3 4 181.00294692 0.10136282 + 84 dih 11 2 3 12 0.54845561 0.05814758 + 85 dih 11 2 3 14 -79.59186919 0.04742631 + 86 dih 14 2 3 4 260.59481611 0.05393651 + 87 dih 14 2 3 12 80.14032479 0.01072127 + 88 dih 16 2 3 4 61.50938924 0.21107001 + 89 dih 16 2 3 12 241.05489793 0.16785477 + 90 dih 16 2 3 14 160.91457314 0.15713350 + 91 dih 2 3 4 6 56.42327438 -0.01647508 + 92 dih 2 3 4 5 177.24982480 -0.01648160 + 93 dih 2 3 4 7 -61.88526233 -0.01647477 + 94 dih 12 3 4 6 236.85029732 0.02414135 + 95 dih 12 3 4 5 -2.32315226 0.02413484 + 96 dih 12 3 4 7 118.54176060 0.02414166 + 97 dih 14 3 4 6 -26.11592315 0.00377158 + 98 dih 14 3 4 5 94.71062727 0.00376506 + 99 dih 14 3 4 7 215.57554014 0.00377189 + 100 dih 2 1 8 16 254.83939574 0.29269496 + 101 dih 10 1 8 16 87.60011370 -0.10458165 + 102 dih 2 3 12 13 -86.29364029 -0.00677277 + 103 dih 4 3 12 13 93.24236447 -0.05088064 + 104 dih 14 3 12 13 -12.34189632 0.00084033 + 105 dih 12 13 14 2 10.42230904 0.00165446 + 106 dih 12 13 14 3 -5.30500516 0.00002606 + 107 dih 1 2 14 13 197.14996030 -0.01451229 + 108 dih 1 2 14 3 236.26483393 -0.01051998 + 109 dih 3 2 14 13 -39.11487364 -0.00399231 + 110 dih 11 2 14 13 77.29546673 -0.00032758 + 111 dih 11 2 14 3 116.41034036 0.00366473 + 112 dih 16 2 14 13 207.16993251 0.00202153 + 113 dih 16 2 14 3 246.28480614 0.00601384 + 114 dih 3 12 13 14 16.14931032 -0.00139838 + 115 dih 2 3 14 13 138.67078367 -0.00497410 + 116 dih 4 3 14 13 253.27304800 0.00450228 + 117 dih 4 3 14 2 114.60226433 0.00947639 + 118 dih 12 3 14 13 12.86734479 0.00006156 + 119 dih 12 3 14 2 234.19656112 0.00503567 + 120 dih 2 1 16 15 57.53335771 -0.01150056 + 121 dih 2 1 16 18 177.77541471 -0.01220205 + 122 dih 2 1 16 17 -62.26821912 -0.01260997 + 123 dih 2 1 16 8 122.02481535 -0.05350471 + 124 dih 8 1 16 15 -64.49145764 0.04200415 + 125 dih 8 1 16 18 55.75059936 0.04130265 + 126 dih 8 1 16 17 175.70696553 0.04089473 + 127 dih 8 1 16 2 237.97518465 0.05350471 + 128 dih 10 1 16 15 179.19765131 -0.00289859 + 129 dih 10 1 16 18 -60.56029169 -0.00360009 + 130 dih 10 1 16 17 59.39607448 -0.00400801 + 131 dih 10 1 16 2 121.66429360 0.00860197 + 132 dih 10 1 16 8 243.68910895 -0.04490274 + 133 dih 1 2 16 15 237.29509375 -0.01297844 + 134 dih 1 2 16 18 -2.64406437 -0.01463795 + 135 dih 1 2 16 17 117.69941725 -0.01253502 + 136 dih 1 2 16 8 -34.50954018 -0.02101158 + 137 dih 3 2 16 15 116.46494226 -0.05037841 + 138 dih 3 2 16 18 236.52578414 -0.05203792 + 139 dih 3 2 16 17 -3.13073425 -0.04993499 + 140 dih 3 2 16 1 239.16984851 -0.03739997 + 141 dih 3 2 16 8 204.66030833 -0.05841155 + 142 dih 11 2 16 15 -7.90085737 0.02212266 + 143 dih 11 2 16 18 112.15998451 0.02046315 + 144 dih 11 2 16 17 232.50346612 0.02256609 + 145 dih 11 2 16 1 114.80404888 0.03510110 + 146 dih 11 2 16 8 80.29450870 0.01408953 + 147 dih 14 2 16 15 225.15766823 -0.00624046 + 148 dih 14 2 16 18 -14.78148989 -0.00789997 + 149 dih 14 2 16 17 105.56199173 -0.00579704 + 150 dih 14 2 16 1 -12.13742552 0.00673798 + 151 dih 14 2 16 8 -46.64696570 -0.01427360 + 152 dih 1 8 16 15 115.98283236 0.04212841 + 153 dih 1 8 16 18 235.85753098 0.04117577 + 154 dih 1 8 16 17 -5.24474522 0.05020623 + 155 dih 1 8 16 2 29.44818923 0.03760208 + 156 dih 9 8 16 15 -63.61408199 0.00974803 + 157 dih 9 8 16 18 56.26061664 0.00879539 + 158 dih 9 8 16 17 175.15834043 0.01782585 + 159 dih 9 8 16 1 180.40308566 -0.03238038 + 160 dih 9 8 16 2 209.85127489 0.00522171 + +---------------------------------------------------------------------- +Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.47647949 Hartree +energy change -3.47647949 0.00018000 F +constrained gradient max 0.04318213 0.00100000 F +constrained gradient rms 0.01723937 0.00066667 F +gradient max 0.04318213 +gradient rms 0.01723937 +cart. step max 0.09806034 0.01000000 F +cart. step rms 0.03189519 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85452495 -0.61418438 -0.01529977 + 2 C 1.63432838 -0.90609584 0.54708821 + 3 C 0.90342145 -0.08511724 1.48687334 + 4 C 1.43625243 1.35245329 1.79562703 + 5 F 0.61987204 2.00762628 2.62297417 + 6 F 1.55854291 2.08689404 0.66160419 + 7 F 2.66254782 1.30044601 2.37691236 + 8 C 3.44828455 -1.48302156 -0.96776311 + 9 N 3.92734973 -2.17457045 -1.77129168 + 10 H 3.32381586 0.35463255 0.11375138 + 11 H 1.17706338 -1.87056074 0.34812541 + 12 O -0.12482496 -0.44860484 2.04466303 + 13 I -2.66557871 0.05743137 0.56273167 + 14 I -0.87506547 0.33463090 -1.42355141 + 15 H 4.11440883 -2.52008268 1.71558186 + 16 C 4.46498547 -1.50089743 1.71053737 + 17 H 4.14807476 -0.84307410 2.50270490 + 18 H 5.38089714 -1.27626696 1.18817359 + +Total System Charge 0.00000 + + *** GOStep2 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.002959 0.007600 -0.017577 + 2 C -0.006462 0.005593 0.005806 + 3 C -0.005237 -0.006367 0.002513 + 4 C 0.010681 0.011539 0.002308 + 5 F 0.014909 -0.010374 -0.014063 + 6 F -0.003978 -0.013310 0.020095 + 7 F -0.025511 0.001939 -0.011491 + 8 C 0.001320 -0.002984 0.006318 + 9 N -0.002189 0.003676 0.003384 + 10 H -0.001064 -0.002079 0.001486 + 11 H 0.001804 0.001516 -0.000083 + 12 O -0.000481 0.010166 -0.014358 + 13 I 0.019247 -0.001373 -0.000998 + 14 I -0.000565 -0.002552 0.014169 + 15 H 0.004000 0.007088 0.002486 + 16 C -0.000734 -0.002632 -0.000686 + 17 H 0.003503 -0.005701 -0.004855 + 18 H -0.006285 -0.001745 0.005548 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.010) has overlap with TSRC: 0.20955E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.20955 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37490807 0.01900856 + 2 bnd 2 3 0 0 1.44617664 0.01522830 + 3 bnd 3 4 0 0 1.56392031 0.00051318 + 4 bnd 4 6 0 0 1.35660089 -0.00414884 + 5 bnd 4 5 0 0 1.33425330 -0.00780785 + 6 bnd 4 7 0 0 1.35808607 -0.01341180 + 7 bnd 1 8 0 0 1.41937131 -0.00153676 + 8 bnd 8 9 0 0 1.16335785 0.05853166 + 9 bnd 1 10 0 0 1.08420219 -0.00643858 + 10 bnd 2 11 0 0 1.08575781 -0.00166865 + 11 bnd 3 12 0 0 1.22496664 0.01390950 + 12 bnd 13 14 0 0 2.68851218 -0.02429101 + 13 bnd 15 16 0 0 1.07780704 -0.00705329 + 14 bnd 16 18 0 0 1.07806166 -0.00738904 + 15 bnd 16 17 0 0 1.07735478 -0.00972460 + 16 bnd 2 14 0 0 3.42343116 -0.02221611 + 17 bnd 12 13 0 0 2.98456409 -0.05392052 + 18 bnd 3 14 0 0 3.43653554 -0.02197401 + 19 bnd 1 16 0 0 2.52157827 -0.29521232 + 20 bnd 2 16 0 0 3.11769505 -0.04271487 + 21 bnd 8 16 0 0 2.86483748 -0.03150788 + 22 ang 2 1 8 0 121.04914450 0.00141583 + 23 ang 2 1 10 0 121.67966812 -0.02761675 + 24 ang 2 1 16 0 102.25067179 0.10457564 + 25 ang 8 1 10 0 116.47368229 -0.02837775 + 26 ang 8 1 16 0 88.67374162 0.09663283 + 27 ang 10 1 16 0 87.49618081 0.03543729 + 28 ang 1 2 3 0 126.42830844 -0.01523394 + 29 ang 1 2 11 0 119.16975322 -0.00068833 + 30 ang 1 2 14 0 109.76249562 -0.05918578 + 31 ang 1 2 16 0 52.22087637 -0.09987209 + 32 ang 3 2 11 0 114.23637013 0.01258846 + 33 ang 3 2 14 0 78.33794817 -0.00191395 + 34 ang 3 2 16 0 108.94588092 0.00430148 + 35 ang 11 2 14 0 84.70678815 0.10738688 + 36 ang 11 2 16 0 106.33710935 0.04972391 + 37 ang 14 2 16 0 161.70918473 -0.17341390 + 38 ang 2 3 4 0 118.55001263 0.03482282 + 39 ang 2 3 12 0 123.48343862 0.01178526 + 40 ang 2 3 14 0 77.32290984 -0.00195550 + 41 ang 4 3 12 0 117.95972400 -0.04651380 + 42 ang 4 3 14 0 103.37039160 0.04058034 + 43 ang 12 3 14 0 89.28209460 -0.01600911 + 44 ang 3 4 6 0 111.30455937 0.00210753 + 45 ang 3 4 5 0 111.42758270 -0.03148783 + 46 ang 3 4 7 0 110.91237342 0.02429772 + 47 ang 6 4 5 0 107.91828877 -0.00835381 + 48 ang 6 4 7 0 107.28518333 0.02701613 + 49 ang 5 4 7 0 107.81139773 -0.01171444 + 50 ang 1 8 16 0 61.63587029 -0.10007386 + 51 ang 9 8 16 0 119.72737155 0.02675310 + 52 ang 3 12 13 0 115.98772265 0.01672341 + 53 ang 14 13 12 0 79.47690231 0.00008942 + 54 ang 13 14 2 0 91.46260518 0.00678926 + 55 ang 13 14 3 0 72.92472380 0.00281130 + 56 ang 15 16 18 0 118.40136818 -0.00196976 + 57 ang 15 16 17 0 118.57182378 -0.00835041 + 58 ang 15 16 1 0 97.35330850 0.01308264 + 59 ang 15 16 2 0 83.50194832 0.01680715 + 60 ang 15 16 8 0 83.96370532 0.02627270 + 61 ang 18 16 17 0 118.61773855 -0.00961384 + 62 ang 18 16 1 0 97.91511722 0.01683009 + 63 ang 18 16 2 0 123.42194631 0.01234436 + 64 ang 18 16 8 0 81.21197646 0.00068930 + 65 ang 17 16 1 0 95.77766509 0.01681582 + 66 ang 17 16 2 0 83.73242300 0.01460015 + 67 ang 17 16 8 0 125.39498613 0.01870042 + 68 ang 2 16 8 0 47.75642078 0.00932103 + 69 dih 8 1 2 3 182.39050906 0.12770921 + 70 dih 8 1 2 11 7.35278652 0.17309454 + 71 dih 8 1 2 14 -87.71211706 0.07824739 + 72 dih 8 1 2 16 95.91626058 0.18468584 + 73 dih 10 1 2 3 -8.19863194 -0.15777519 + 74 dih 10 1 2 11 176.76364552 -0.11238986 + 75 dih 10 1 2 14 81.69874193 -0.20723701 + 76 dih 10 1 2 16 265.32711958 -0.10079856 + 77 dih 16 1 2 3 86.47424848 -0.05697663 + 78 dih 16 1 2 11 -88.56347406 -0.01159130 + 79 dih 16 1 2 14 176.37162235 -0.10643845 + 80 dih 1 2 3 4 7.58815609 -0.11345915 + 81 dih 1 2 3 12 186.61714164 -0.09951911 + 82 dih 1 2 3 14 106.06724970 -0.07371651 + 83 dih 11 2 3 4 182.83686836 -0.15745445 + 84 dih 11 2 3 12 1.86585391 -0.14351441 + 85 dih 11 2 3 14 -78.68403803 -0.11771182 + 86 dih 14 2 3 4 261.52090639 -0.03974264 + 87 dih 14 2 3 12 80.54989194 -0.02580260 + 88 dih 16 2 3 4 64.10700355 -0.23234015 + 89 dih 16 2 3 12 243.13598910 -0.21840011 + 90 dih 16 2 3 14 162.58609716 -0.19259752 + 91 dih 2 3 4 6 56.21436139 0.10199782 + 92 dih 2 3 4 5 176.73134452 0.07108628 + 93 dih 2 3 4 7 -63.15420409 0.05158239 + 94 dih 12 3 4 6 237.13124874 0.08864891 + 95 dih 12 3 4 5 -2.35176814 0.05773737 + 96 dih 12 3 4 7 117.76268326 0.03823348 + 97 dih 14 3 4 6 -26.46199748 0.07861831 + 98 dih 14 3 4 5 94.05498564 0.04770677 + 99 dih 14 3 4 7 214.16943704 0.02820288 + 100 dih 2 1 8 16 256.47892349 -0.18401442 + 101 dih 10 1 8 16 86.54030506 0.08813894 + 102 dih 2 3 12 13 -87.10197558 0.02589834 + 103 dih 4 3 12 13 91.93237204 0.04047825 + 104 dih 14 3 12 13 -12.85145564 0.00945011 + 105 dih 12 13 14 2 10.43234119 0.00499917 + 106 dih 12 13 14 3 -5.56180156 0.00386890 + 107 dih 1 2 14 13 195.51701067 0.01898348 + 108 dih 1 2 14 3 235.24113424 0.01596439 + 109 dih 3 2 14 13 -39.72412358 0.00301909 + 110 dih 11 2 14 13 76.38435839 -0.01205035 + 111 dih 11 2 14 3 116.10848197 -0.01506944 + 112 dih 16 2 14 13 204.68775261 0.16868543 + 113 dih 16 2 14 3 244.41187618 0.16566634 + 114 dih 3 12 13 14 16.80706926 -0.01216116 + 115 dih 2 3 14 13 138.06060007 0.00417569 + 116 dih 4 3 14 13 254.80747017 0.03455648 + 117 dih 4 3 14 2 116.74687011 0.03038079 + 118 dih 12 3 14 13 13.42577143 -0.01304233 + 119 dih 12 3 14 2 235.36517136 -0.01721801 + 120 dih 2 1 16 15 57.65694272 0.00576540 + 121 dih 2 1 16 18 177.79889514 0.01091800 + 122 dih 2 1 16 17 -62.19402158 0.00822613 + 123 dih 2 1 16 8 121.52738743 0.04194632 + 124 dih 8 1 16 15 -63.87044470 -0.03618091 + 125 dih 8 1 16 18 56.27150771 -0.03102832 + 126 dih 8 1 16 17 176.27859099 -0.03372019 + 127 dih 8 1 16 2 238.47261257 -0.04194632 + 128 dih 10 1 16 15 179.55610991 -0.00280696 + 129 dih 10 1 16 18 -60.30193768 0.00234563 + 130 dih 10 1 16 17 59.70514560 -0.00034624 + 131 dih 10 1 16 2 121.89916718 -0.00857236 + 132 dih 10 1 16 8 243.42655461 0.03337395 + 133 dih 1 2 16 15 237.49339771 0.00012248 + 134 dih 1 2 16 18 -2.61233874 0.01271273 + 135 dih 1 2 16 17 117.70776488 0.01450811 + 136 dih 1 2 16 8 -34.77214568 0.01970249 + 137 dih 3 2 16 15 115.60467833 0.01458129 + 138 dih 3 2 16 18 235.49894188 0.02717154 + 139 dih 3 2 16 17 -4.18095450 0.02896692 + 140 dih 3 2 16 1 238.11128062 0.01445881 + 141 dih 3 2 16 8 203.33913494 0.03416130 + 142 dih 11 2 16 15 -7.96129209 -0.03391173 + 143 dih 11 2 16 18 111.93297146 -0.02132148 + 144 dih 11 2 16 17 232.25307508 -0.01952610 + 145 dih 11 2 16 1 114.54531020 -0.03403420 + 146 dih 11 2 16 8 79.77316452 -0.01433171 + 147 dih 14 2 16 15 226.55403162 -0.20366744 + 148 dih 14 2 16 18 -13.55170483 -0.19107719 + 149 dih 14 2 16 17 106.76839879 -0.18928181 + 150 dih 14 2 16 1 -10.93936609 -0.20378991 + 151 dih 14 2 16 8 -45.71151177 -0.18408742 + 152 dih 1 8 16 15 116.44255407 -0.02661412 + 153 dih 1 8 16 18 236.46415138 -0.03489195 + 154 dih 1 8 16 17 -4.54352307 -0.04229634 + 155 dih 1 8 16 2 29.74996881 -0.02518052 + 156 dih 9 8 16 15 -64.42589751 0.06817131 + 157 dih 9 8 16 18 55.59569981 0.05989348 + 158 dih 9 8 16 17 174.58802536 0.05248909 + 159 dih 9 8 16 1 179.13154843 0.09478543 + 160 dih 9 8 16 2 208.88151723 0.06960491 + +---------------------------------------------------------------------- +Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.47945906 Hartree +energy change -0.00297957 0.00018000 F +constrained gradient max 0.02548816 0.00100000 F +constrained gradient rms 0.00852705 0.00066667 F +gradient max 0.02548816 +gradient rms 0.00852705 +cart. step max 0.03171147 0.01000000 F +cart. step rms 0.01450657 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.86794339 -0.61305753 -0.00106503 + 2 C 1.64057818 -0.89645988 0.54843498 + 3 C 0.90436463 -0.07267050 1.48597154 + 4 C 1.42988357 1.37309443 1.78901176 + 5 F 0.59872266 2.03773954 2.60641279 + 6 F 1.57327561 2.10290707 0.64494128 + 7 F 2.65904049 1.32164227 2.38686463 + 8 C 3.45079944 -1.47366467 -0.97101817 + 9 N 3.93476117 -2.15639399 -1.77599154 + 10 H 3.34978418 0.34886028 0.14223286 + 11 H 1.17626350 -1.85705888 0.34267283 + 12 O -0.11667535 -0.45324577 2.05324397 + 13 I -2.68075552 0.02571990 0.57621922 + 14 I -0.89450447 0.31111053 -1.42172468 + 15 H 4.10063863 -2.54046586 1.69631705 + 16 C 4.46507363 -1.52282254 1.70858601 + 17 H 4.14675937 -0.86574114 2.50542780 + 18 H 5.38294744 -1.29785501 1.18290525 + +Total System Charge 0.00000 + + *** GOStep3 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004696 0.006958 -0.014142 + 2 C -0.003329 0.003157 0.003328 + 3 C -0.001281 -0.001145 -0.001241 + 4 C 0.006975 0.005829 0.001112 + 5 F 0.004989 -0.004108 -0.004611 + 6 F -0.001463 -0.006753 0.008449 + 7 F -0.012154 0.000474 -0.006993 + 8 C 0.003356 -0.008905 -0.002910 + 9 N -0.004725 0.008539 0.009903 + 10 H 0.000157 -0.001144 0.002142 + 11 H 0.001391 0.000377 -0.000203 + 12 O -0.007918 0.003372 -0.009660 + 13 I 0.016929 -0.001275 0.000451 + 14 I 0.000743 -0.002383 0.011969 + 15 H 0.002138 0.003060 0.001697 + 16 C 0.000053 -0.002743 -0.000046 + 17 H 0.001619 -0.002531 -0.002075 + 18 H -0.002784 -0.000779 0.002829 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.29407E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.29407 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37429710 -0.01955871 + 2 bnd 2 3 0 0 1.44900453 -0.01275403 + 3 bnd 3 4 0 0 1.56787747 -0.00174433 + 4 bnd 4 6 0 0 1.36458237 0.00078579 + 5 bnd 4 5 0 0 1.34191133 0.00564010 + 6 bnd 4 7 0 0 1.36780924 0.00624900 + 7 bnd 1 8 0 0 1.42168032 -0.00241049 + 8 bnd 8 9 0 0 1.16117200 -0.05347423 + 9 bnd 1 10 0 0 1.08535280 0.00493853 + 10 bnd 2 11 0 0 1.08658944 0.00107985 + 11 bnd 3 12 0 0 1.22847800 -0.01032038 + 12 bnd 13 14 0 0 2.69516613 0.01220059 + 13 bnd 15 16 0 0 1.08100016 0.00446018 + 14 bnd 16 18 0 0 1.08140787 0.00458342 + 15 bnd 16 17 0 0 1.08075750 0.00656837 + 16 bnd 2 14 0 0 3.43021856 0.01436023 + 17 bnd 12 13 0 0 2.99758526 0.02346693 + 18 bnd 3 14 0 0 3.44062715 0.00350045 + 19 bnd 1 16 0 0 2.51025976 0.41469313 + 20 bnd 2 16 0 0 3.11705874 0.05557395 + 21 bnd 8 16 0 0 2.86556228 0.04198370 + 22 ang 2 1 8 0 120.93779847 0.00165551 + 23 ang 2 1 10 0 121.76639846 0.03423416 + 24 ang 2 1 16 0 102.77738012 -0.15128181 + 25 ang 8 1 10 0 116.39580032 0.03927812 + 26 ang 8 1 16 0 89.10787048 -0.13576388 + 27 ang 10 1 16 0 87.06649051 -0.03847785 + 28 ang 1 2 3 0 126.52890662 0.01411954 + 29 ang 1 2 11 0 119.22348171 -0.00066097 + 30 ang 1 2 14 0 110.96413400 0.01785161 + 31 ang 1 2 16 0 51.75648947 0.14252111 + 32 ang 3 2 11 0 114.08009857 -0.01072314 + 33 ang 3 2 14 0 78.22800803 -0.00255814 + 34 ang 3 2 16 0 109.50075223 -0.06605690 + 35 ang 11 2 14 0 83.49173876 -0.05074763 + 36 ang 11 2 16 0 106.26261614 -0.03268703 + 37 ang 14 2 16 0 162.59046321 0.15899070 + 38 ang 2 3 4 0 118.62014648 -0.02967531 + 39 ang 2 3 12 0 123.02044054 -0.00842221 + 40 ang 2 3 14 0 77.42337153 0.00514609 + 41 ang 4 3 12 0 118.35911150 0.03781502 + 42 ang 4 3 14 0 103.63455221 -0.06132133 + 43 ang 12 3 14 0 89.44145055 0.01061764 + 44 ang 3 4 6 0 111.49035099 -0.00588343 + 45 ang 3 4 5 0 111.52148538 0.02417069 + 46 ang 3 4 7 0 110.54824582 -0.01845833 + 47 ang 6 4 5 0 108.11267882 0.00793024 + 48 ang 6 4 7 0 106.98640753 -0.02053397 + 49 ang 5 4 7 0 107.99819296 0.01154009 + 50 ang 1 8 16 0 61.15206218 0.14132992 + 51 ang 9 8 16 0 119.38300760 -0.02670120 + 52 ang 3 12 13 0 115.71614494 -0.01021496 + 53 ang 14 13 12 0 79.35493979 -0.00006848 + 54 ang 13 14 2 0 91.53341731 -0.00564589 + 55 ang 13 14 3 0 73.03534691 -0.00215651 + 56 ang 15 16 18 0 118.45499723 0.00107911 + 57 ang 15 16 17 0 118.77838390 0.00332105 + 58 ang 15 16 1 0 96.83169541 0.00057837 + 59 ang 15 16 2 0 83.07672090 -0.00794319 + 60 ang 15 16 8 0 83.46609465 -0.01721958 + 61 ang 18 16 17 0 118.81063628 0.00601128 + 62 ang 18 16 1 0 97.67539942 -0.01486066 + 63 ang 18 16 2 0 123.11913846 -0.00635676 + 64 ang 18 16 8 0 80.92634982 0.00723999 + 65 ang 17 16 1 0 95.41756981 -0.01012628 + 66 ang 17 16 2 0 83.41723916 -0.00896265 + 67 ang 17 16 8 0 125.08379654 -0.01366929 + 68 ang 2 16 8 0 47.76140275 -0.01118550 + 69 dih 8 1 2 3 183.59160255 -0.26264875 + 70 dih 8 1 2 11 8.59056289 -0.29985854 + 71 dih 8 1 2 14 -85.72534190 -0.24848489 + 72 dih 8 1 2 16 96.73713053 -0.26111887 + 73 dih 10 1 2 3 -7.65952382 0.13055689 + 74 dih 10 1 2 11 177.33943653 0.09334710 + 75 dih 10 1 2 14 83.02353173 0.14472075 + 76 dih 10 1 2 16 265.48600417 0.13208678 + 77 dih 16 1 2 3 86.85447202 -0.00152988 + 78 dih 16 1 2 11 -88.14656764 -0.03873968 + 79 dih 16 1 2 14 177.53752757 0.01263398 + 80 dih 1 2 3 4 8.66013523 0.08235249 + 81 dih 1 2 3 12 188.45689960 0.04013718 + 82 dih 1 2 3 14 107.48431169 0.01996592 + 83 dih 11 2 3 4 183.88210759 0.11837730 + 84 dih 11 2 3 12 3.67887196 0.07616200 + 85 dih 11 2 3 14 -77.29371595 0.05599074 + 86 dih 14 2 3 4 261.17582354 0.06238657 + 87 dih 14 2 3 12 80.97258791 0.02017126 + 88 dih 16 2 3 4 64.95717104 0.21484519 + 89 dih 16 2 3 12 244.75393541 0.17262988 + 90 dih 16 2 3 14 163.78134750 0.15245862 + 91 dih 2 3 4 6 55.10404773 -0.04804994 + 92 dih 2 3 4 5 176.06236294 -0.02539007 + 93 dih 2 3 4 7 -63.77014006 -0.00701672 + 94 dih 12 3 4 6 235.29769611 -0.00818770 + 95 dih 12 3 4 5 -3.74398867 0.01447217 + 96 dih 12 3 4 7 116.42350832 0.03284552 + 97 dih 14 3 4 6 -27.83726211 -0.01945374 + 98 dih 14 3 4 5 93.12105310 0.00320613 + 99 dih 14 3 4 7 213.28855010 0.02157948 + 100 dih 2 1 8 16 255.60848658 0.26310433 + 101 dih 10 1 8 16 86.28067039 -0.11119619 + 102 dih 2 3 12 13 -87.73748157 -0.02056844 + 103 dih 4 3 12 13 92.05978470 -0.06395529 + 104 dih 14 3 12 13 -13.16622528 -0.00478525 + 105 dih 12 13 14 2 10.34183237 -0.00165807 + 106 dih 12 13 14 3 -5.71053488 -0.00193270 + 107 dih 1 2 14 13 195.25730179 -0.01893930 + 108 dih 1 2 14 3 235.16119216 -0.01401409 + 109 dih 3 2 14 13 -39.90389036 -0.00492521 + 110 dih 11 2 14 13 76.40801394 -0.00210809 + 111 dih 11 2 14 3 116.31190431 0.00281712 + 112 dih 16 2 14 13 201.73298165 0.04974766 + 113 dih 16 2 14 3 241.63687201 0.05467287 + 114 dih 3 12 13 14 17.20886927 0.00583363 + 115 dih 2 3 14 13 137.89846414 -0.00603445 + 116 dih 4 3 14 13 254.69942083 -0.02772515 + 117 dih 4 3 14 2 116.80095668 -0.02169069 + 118 dih 12 3 14 13 13.80555164 0.00670140 + 119 dih 12 3 14 2 235.90708749 0.01273586 + 120 dih 2 1 16 15 57.73052057 -0.01037779 + 121 dih 2 1 16 18 177.75430936 -0.01264785 + 122 dih 2 1 16 17 -62.16388558 -0.01175568 + 123 dih 2 1 16 8 121.58036429 -0.05575190 + 124 dih 8 1 16 15 -63.84984372 0.04537411 + 125 dih 8 1 16 18 56.17394507 0.04310405 + 126 dih 8 1 16 17 176.25575013 0.04399622 + 127 dih 8 1 16 2 238.41963571 0.05575190 + 128 dih 10 1 16 15 179.66251352 -0.00062917 + 129 dih 10 1 16 18 -60.31369769 -0.00289923 + 130 dih 10 1 16 17 59.76810737 -0.00200706 + 131 dih 10 1 16 2 121.93199295 0.00974862 + 132 dih 10 1 16 8 243.51235724 -0.04600328 + 133 dih 1 2 16 15 237.74802069 -0.00903715 + 134 dih 1 2 16 18 -2.65755528 -0.01493986 + 135 dih 1 2 16 17 117.60302939 -0.01558251 + 136 dih 1 2 16 8 -34.80687366 -0.02423662 + 137 dih 3 2 16 15 116.08735779 -0.06348807 + 138 dih 3 2 16 18 235.68178182 -0.06939078 + 139 dih 3 2 16 17 -4.05763351 -0.07003343 + 140 dih 3 2 16 1 238.33933710 -0.05445092 + 141 dih 3 2 16 8 203.53246344 -0.07868754 + 142 dih 11 2 16 15 -7.56745805 0.00911656 + 143 dih 11 2 16 18 112.02696598 0.00321384 + 144 dih 11 2 16 17 232.28755065 0.00257120 + 145 dih 11 2 16 1 114.68452126 0.01815370 + 146 dih 11 2 16 8 79.87764760 -0.00608292 + 147 dih 14 2 16 15 230.04177550 -0.06684430 + 148 dih 14 2 16 18 -10.36380048 -0.07274701 + 149 dih 14 2 16 17 109.89678419 -0.07338966 + 150 dih 14 2 16 1 -7.70624519 -0.05780715 + 151 dih 14 2 16 8 -42.51311885 -0.08204377 + 152 dih 1 8 16 15 116.22111057 0.04114036 + 153 dih 1 8 16 18 236.48293661 0.04480688 + 154 dih 1 8 16 17 -4.55669734 0.05459671 + 155 dih 1 8 16 2 29.65428784 0.03583172 + 156 dih 9 8 16 15 -65.06049944 -0.06620303 + 157 dih 9 8 16 18 55.20132660 -0.06253650 + 158 dih 9 8 16 17 174.16169265 -0.05274668 + 159 dih 9 8 16 1 178.71838999 -0.10734338 + 160 dih 9 8 16 2 208.37267783 -0.07151166 + +---------------------------------------------------------------------- +Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48066411 Hartree +energy change -0.00120505 0.00018000 F +constrained gradient max 0.01692751 0.00100000 F +constrained gradient rms 0.00565963 0.00066667 F +gradient max 0.01692751 +gradient rms 0.00565963 +cart. step max 0.05115702 0.01000000 F +cart. step rms 0.02161022 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.87465513 -0.58859311 -0.01764056 + 2 C 1.65016669 -0.87788343 0.53116772 + 3 C 0.91563222 -0.06808808 1.48234718 + 4 C 1.42554936 1.38730701 1.76903602 + 5 F 0.59327516 2.05762957 2.58296104 + 6 F 1.56474936 2.10868283 0.61692286 + 7 F 2.66111501 1.35009227 2.36290138 + 8 C 3.47284121 -1.46121823 -0.96864974 + 9 N 3.96137701 -2.13433694 -1.77485294 + 10 H 3.37270071 0.36149159 0.15229850 + 11 H 1.17970982 -1.83244875 0.31026191 + 12 O -0.08760336 -0.46726337 2.06548501 + 13 I -2.69308131 -0.01549838 0.62737623 + 14 I -0.93599955 0.30753513 -1.39747428 + 15 H 4.07170758 -2.56667362 1.69128739 + 16 C 4.45330563 -1.55451874 1.72690647 + 17 H 4.12796068 -0.90050855 2.52554283 + 18 H 5.38083921 -1.33406894 1.21356552 + +Total System Charge 0.00000 + + *** GOStep4 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003221 0.010434 -0.016442 + 2 C -0.004079 0.003189 0.006849 + 3 C -0.001514 -0.003930 0.000430 + 4 C 0.003342 0.002515 -0.000161 + 5 F 0.003603 -0.001669 -0.002848 + 6 F 0.000070 -0.004608 0.006109 + 7 F -0.008458 0.000456 -0.006272 + 8 C 0.010018 -0.019885 -0.008910 + 9 N -0.010275 0.016495 0.017063 + 10 H 0.000945 -0.000404 0.003056 + 11 H 0.000197 0.000670 -0.000825 + 12 O -0.006981 0.002423 -0.010388 + 13 I 0.015385 -0.001120 0.001331 + 14 I 0.002034 -0.002281 0.010344 + 15 H 0.001761 0.001409 0.001630 + 16 C -0.002532 -0.001704 -0.002146 + 17 H 0.001055 -0.001425 -0.000519 + 18 H -0.001347 -0.000566 0.001697 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.53638E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.05364 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37268036 0.01308271 + 2 bnd 2 3 0 0 1.44915553 -0.00786918 + 3 bnd 3 4 0 0 1.56856011 -0.00300526 + 4 bnd 4 6 0 0 1.36642763 -0.00558875 + 5 bnd 4 5 0 0 1.34331181 0.00272251 + 6 bnd 4 7 0 0 1.37138014 -0.01975105 + 7 bnd 1 8 0 0 1.42257501 -0.00703701 + 8 bnd 8 9 0 0 1.15832623 -0.03966669 + 9 bnd 1 10 0 0 1.08608914 -0.00017403 + 10 bnd 2 11 0 0 1.08688729 -0.00084784 + 11 bnd 3 12 0 0 1.22713987 0.00874857 + 12 bnd 13 14 0 0 2.70031601 -0.04063819 + 13 bnd 15 16 0 0 1.08228614 -0.00427879 + 14 bnd 16 18 0 0 1.08279065 -0.00458027 + 15 bnd 16 17 0 0 1.08231174 -0.00456650 + 16 bnd 2 14 0 0 3.43702385 -0.05327241 + 17 bnd 12 13 0 0 3.01011027 -0.12217379 + 18 bnd 3 14 0 0 3.44427127 -0.05154165 + 19 bnd 1 16 0 0 2.54334309 -0.07712962 + 20 bnd 2 16 0 0 3.12173260 -0.03171886 + 21 bnd 8 16 0 0 2.86984995 -0.02437587 + 22 ang 2 1 8 0 120.87055357 -0.01282031 + 23 ang 2 1 10 0 122.06371845 -0.00404313 + 24 ang 2 1 16 0 101.50254160 0.01468718 + 25 ang 8 1 10 0 116.63941804 0.00930694 + 26 ang 8 1 16 0 87.97040422 0.01972269 + 27 ang 10 1 16 0 86.57561421 0.00035466 + 28 ang 1 2 3 0 126.64131881 -0.00341057 + 29 ang 1 2 11 0 119.33730517 -0.00591599 + 30 ang 1 2 14 0 111.97349549 -0.09861424 + 31 ang 1 2 16 0 52.97364967 -0.01801075 + 32 ang 3 2 11 0 113.87736243 0.00866646 + 33 ang 3 2 14 0 78.12313579 -0.00046203 + 34 ang 3 2 16 0 108.95642115 -0.02619035 + 35 ang 11 2 14 0 82.13526159 0.11673630 + 36 ang 11 2 16 0 106.03125957 0.03337076 + 37 ang 14 2 16 0 164.87178398 -0.13466283 + 38 ang 2 3 4 0 118.27335028 0.00229135 + 39 ang 2 3 12 0 122.99189213 -0.00888200 + 40 ang 2 3 14 0 77.56289736 -0.00176588 + 41 ang 4 3 12 0 118.73363524 0.00640633 + 42 ang 4 3 14 0 103.08494193 -0.01111246 + 43 ang 12 3 14 0 89.61567775 -0.01243573 + 44 ang 3 4 6 0 111.64483490 -0.01558134 + 45 ang 3 4 5 0 111.85976376 -0.00058594 + 46 ang 3 4 7 0 110.29539835 0.00622433 + 47 ang 6 4 5 0 108.09255523 0.00695364 + 48 ang 6 4 7 0 106.71828165 -0.00466857 + 49 ang 5 4 7 0 108.02109592 0.00800068 + 50 ang 1 8 16 0 62.33440982 -0.02088289 + 51 ang 9 8 16 0 119.39007860 0.02709683 + 52 ang 3 12 13 0 115.58124366 0.00714583 + 53 ang 14 13 12 0 79.22105889 0.00858547 + 54 ang 13 14 2 0 91.58037168 -0.00468246 + 55 ang 13 14 3 0 73.12982371 -0.00959301 + 56 ang 15 16 18 0 118.47843635 -0.00441827 + 57 ang 15 16 17 0 118.90851134 -0.01243000 + 58 ang 15 16 1 0 96.53166107 0.03621749 + 59 ang 15 16 2 0 82.73244506 0.03630872 + 60 ang 15 16 8 0 83.05211191 0.02383695 + 61 ang 18 16 17 0 118.96691579 -0.01054661 + 62 ang 18 16 1 0 97.42254494 0.00825113 + 63 ang 18 16 2 0 122.92000353 0.01193274 + 64 ang 18 16 8 0 80.83601888 0.01679878 + 65 ang 17 16 1 0 95.16748194 0.01978537 + 66 ang 17 16 2 0 83.20848774 0.01156155 + 67 ang 17 16 8 0 124.80186380 0.02180445 + 68 ang 2 16 8 0 47.65471960 0.00230669 + 69 dih 8 1 2 3 181.47183182 -0.02062912 + 70 dih 8 1 2 11 6.11654827 -0.01194011 + 71 dih 8 1 2 14 -87.18042239 -0.09210220 + 72 dih 8 1 2 16 94.56226315 0.02926501 + 73 dih 10 1 2 3 -6.27470566 -0.05842437 + 74 dih 10 1 2 11 178.37001079 -0.04973536 + 75 dih 10 1 2 14 85.07304013 -0.12989745 + 76 dih 10 1 2 16 266.81572567 -0.00853024 + 77 dih 16 1 2 3 86.90956866 -0.04989414 + 78 dih 16 1 2 11 -88.44571489 -0.04120513 + 79 dih 16 1 2 14 178.25731446 -0.12136721 + 80 dih 1 2 3 4 10.35385594 -0.10757577 + 81 dih 1 2 3 12 189.96312630 -0.13519345 + 82 dih 1 2 3 14 108.66930772 -0.12127094 + 83 dih 11 2 3 4 185.92628951 -0.11654712 + 84 dih 11 2 3 12 5.53555987 -0.14416480 + 85 dih 11 2 3 14 -75.75825871 -0.13024229 + 86 dih 14 2 3 4 261.68454822 0.01369517 + 87 dih 14 2 3 12 81.29381858 -0.01392251 + 88 dih 16 2 3 4 67.80278086 -0.14595374 + 89 dih 16 2 3 12 247.41205122 -0.17357143 + 90 dih 16 2 3 14 166.11823264 -0.15964892 + 91 dih 2 3 4 6 53.68744585 0.11572435 + 92 dih 2 3 4 5 174.96595897 0.11322581 + 93 dih 2 3 4 7 -64.78470594 0.12747331 + 94 dih 12 3 4 6 234.06119059 0.14174477 + 95 dih 12 3 4 5 -4.66029629 0.13924623 + 96 dih 12 3 4 7 115.58903880 0.15349373 + 97 dih 14 3 4 6 -29.07118992 0.12254433 + 98 dih 14 3 4 5 92.20732320 0.12004579 + 99 dih 14 3 4 7 212.45665829 0.13429329 + 100 dih 2 1 8 16 257.80223894 -0.02766535 + 101 dih 10 1 8 16 85.14447910 0.00987884 + 102 dih 2 3 12 13 -88.02269060 -0.00941441 + 103 dih 4 3 12 13 91.58487145 -0.03762891 + 104 dih 14 3 12 13 -13.16002178 -0.01868720 + 105 dih 12 13 14 2 10.35445285 -0.01094627 + 106 dih 12 13 14 3 -5.69699661 -0.00881734 + 107 dih 1 2 14 13 195.06666523 0.01515834 + 108 dih 1 2 14 3 235.05613567 0.00256394 + 109 dih 3 2 14 13 -39.98947044 0.01259440 + 110 dih 11 2 14 13 76.53719224 -0.00929652 + 111 dih 11 2 14 3 116.52666268 -0.02189092 + 112 dih 16 2 14 13 200.40457722 0.23037840 + 113 dih 16 2 14 3 240.39404766 0.21778400 + 114 dih 3 12 13 14 17.19385820 0.02425137 + 115 dih 2 3 14 13 137.83317391 0.01090423 + 116 dih 4 3 14 13 254.36729827 0.01448511 + 117 dih 4 3 14 2 116.53412436 0.00358088 + 118 dih 12 3 14 13 13.83976201 0.01625493 + 119 dih 12 3 14 2 236.00658810 0.00535070 + 120 dih 2 1 16 15 57.63614742 0.01211690 + 121 dih 2 1 16 18 177.56439715 0.01834393 + 122 dih 2 1 16 17 -62.29181251 0.01362447 + 123 dih 2 1 16 8 121.11340847 -0.00593118 + 124 dih 8 1 16 15 -63.47726105 0.01804808 + 125 dih 8 1 16 18 56.45098868 0.02427511 + 126 dih 8 1 16 17 176.59477902 0.01955564 + 127 dih 8 1 16 2 238.88659153 0.00593118 + 128 dih 10 1 16 15 179.67772578 0.00956848 + 129 dih 10 1 16 18 -60.39402449 0.01579551 + 130 dih 10 1 16 17 59.74976585 0.01107605 + 131 dih 10 1 16 2 122.04157836 -0.00254842 + 132 dih 10 1 16 8 243.15498683 -0.00847960 + 133 dih 1 2 16 15 237.77704494 -0.00171300 + 134 dih 1 2 16 18 -2.87752516 0.02149620 + 135 dih 1 2 16 17 117.38202517 0.01988370 + 136 dih 1 2 16 8 -35.01824760 -0.00251153 + 137 dih 3 2 16 15 115.68175679 -0.01787125 + 138 dih 3 2 16 18 235.02718669 0.00533796 + 139 dih 3 2 16 17 -4.71326298 0.00372545 + 140 dih 3 2 16 1 237.90471186 -0.01615825 + 141 dih 3 2 16 8 202.88646426 -0.01866977 + 142 dih 11 2 16 15 -7.27479872 -0.03331686 + 143 dih 11 2 16 18 112.07063118 -0.01010766 + 144 dih 11 2 16 17 232.33018151 -0.01172016 + 145 dih 11 2 16 1 114.94815634 -0.03160386 + 146 dih 11 2 16 8 79.92990874 -0.03411538 + 147 dih 14 2 16 15 231.57348781 -0.27415047 + 148 dih 14 2 16 18 -9.08108229 -0.25094127 + 149 dih 14 2 16 17 111.17846804 -0.25255377 + 150 dih 14 2 16 1 -6.20355713 -0.27243747 + 151 dih 14 2 16 8 -41.22180473 -0.27494900 + 152 dih 1 8 16 15 116.42396688 0.03228638 + 153 dih 1 8 16 18 236.83662509 0.01882364 + 154 dih 1 8 16 17 -4.13128367 0.02267557 + 155 dih 1 8 16 2 29.94201322 0.00485986 + 156 dih 9 8 16 15 -65.52734026 -0.10212333 + 157 dih 9 8 16 18 54.88531795 -0.11558606 + 158 dih 9 8 16 17 173.91740919 -0.11173413 + 159 dih 9 8 16 1 178.04869286 -0.13440970 + 160 dih 9 8 16 2 207.99070608 -0.12954984 + Oscillation detected, halving the step + Persistent oscillations may indicate discontinuity in the atomic forces. + +---------------------------------------------------------------------- +Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48044467 Hartree +energy change 0.00021944 0.00018000 F +constrained gradient max 0.01989126 0.00100000 F +constrained gradient rms 0.00679929 0.00066667 F +gradient max 0.01989126 +gradient rms 0.00679929 +cart. step max 0.02470360 0.01000000 F +cart. step rms 0.01066252 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.87254893 -0.60301212 -0.00633132 + 2 C 1.64511938 -0.88803560 0.54200535 + 3 C 0.90920428 -0.07172447 1.48602085 + 4 C 1.42711177 1.37999197 1.77766599 + 5 F 0.59645337 2.05284477 2.59153225 + 6 F 1.57232828 2.10390570 0.62764233 + 7 F 2.66079965 1.33565329 2.37413905 + 8 C 3.46087782 -1.47088570 -0.96814175 + 9 N 3.95005912 -2.13494866 -1.78102466 + 10 H 3.36427061 0.35253682 0.15067888 + 11 H 1.17565823 -1.84431798 0.32654474 + 12 O -0.10293319 -0.46249773 2.06053268 + 13 I -2.68960850 0.00636652 0.60267263 + 14 I -0.91583915 0.30711202 -1.40937818 + 15 H 4.08647596 -2.55456189 1.69304912 + 16 C 4.45893456 -1.53877229 1.71801534 + 17 H 4.13600556 -0.88345678 2.51640105 + 18 H 5.38143388 -1.31455961 1.19741819 + +Total System Charge 0.00000 + + *** GOStep5 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003104 0.009999 -0.015865 + 2 C -0.004417 0.003077 0.005553 + 3 C -0.001595 -0.003121 0.000192 + 4 C 0.003875 0.002402 0.000025 + 5 F 0.003494 -0.001577 -0.002710 + 6 F -0.000009 -0.004555 0.006174 + 7 F -0.008732 0.000613 -0.006349 + 8 C 0.009202 -0.020472 -0.010440 + 9 N -0.010211 0.017196 0.018028 + 10 H 0.000697 -0.000263 0.002845 + 11 H 0.000508 0.000484 -0.000627 + 12 O -0.007211 0.002374 -0.010427 + 13 I 0.015723 -0.001241 0.001204 + 14 I 0.001689 -0.002278 0.010789 + 15 H 0.001630 0.001557 0.001511 + 16 C -0.001104 -0.002272 -0.000951 + 17 H 0.000997 -0.001401 -0.000715 + 18 H -0.001433 -0.000521 0.001761 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.32603E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.32603 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37422516 -0.03733006 + 2 bnd 2 3 0 0 1.44882717 0.00410352 + 3 bnd 3 4 0 0 1.56868278 -0.00092963 + 4 bnd 4 6 0 0 1.36663578 -0.00575777 + 5 bnd 4 5 0 0 1.34354106 -0.00164696 + 6 bnd 4 7 0 0 1.37103311 0.00047514 + 7 bnd 1 8 0 0 1.42281929 -0.00872753 + 8 bnd 8 9 0 0 1.15803998 -0.01400477 + 9 bnd 1 10 0 0 1.08605534 0.00029913 + 10 bnd 2 11 0 0 1.08687306 0.00002436 + 11 bnd 3 12 0 0 1.22767660 -0.00699732 + 12 bnd 13 14 0 0 2.69908393 0.01172557 + 13 bnd 15 16 0 0 1.08220942 0.00022739 + 14 bnd 16 18 0 0 1.08272698 -0.00051421 + 15 bnd 16 17 0 0 1.08219282 0.00067584 + 16 bnd 2 14 0 0 3.43435352 0.03640608 + 17 bnd 12 13 0 0 3.00600711 0.05522344 + 18 bnd 3 14 0 0 3.44349186 0.00942288 + 19 bnd 1 16 0 0 2.52302157 0.45941302 + 20 bnd 2 16 0 0 3.11833507 0.09890759 + 21 bnd 8 16 0 0 2.86638548 0.08293424 + 22 ang 2 1 8 0 120.83342837 0.01481966 + 23 ang 2 1 10 0 121.95098021 0.02548603 + 24 ang 2 1 16 0 102.23779323 -0.14436368 + 25 ang 8 1 10 0 116.56315085 0.02563322 + 26 ang 8 1 16 0 88.61218638 -0.13355419 + 27 ang 10 1 16 0 86.72299597 -0.00834938 + 28 ang 1 2 3 0 126.64165983 0.00396897 + 29 ang 1 2 11 0 119.28692651 0.00118416 + 30 ang 1 2 14 0 111.53922574 0.05635408 + 31 ang 1 2 16 0 52.25162460 0.14312692 + 32 ang 3 2 11 0 113.92251414 -0.00503677 + 33 ang 3 2 14 0 78.19299202 -0.00931067 + 34 ang 3 2 16 0 109.28012255 -0.06055694 + 35 ang 11 2 14 0 82.61451751 -0.05358284 + 36 ang 11 2 16 0 106.31457464 -0.06955301 + 37 ang 14 2 16 0 163.69305748 0.20282510 + 38 ang 2 3 4 0 118.35011173 -0.00348498 + 39 ang 2 3 12 0 122.97918809 -0.00822979 + 40 ang 2 3 14 0 77.48643004 0.01013548 + 41 ang 4 3 12 0 118.66950127 0.01179825 + 42 ang 4 3 14 0 103.26729612 -0.02065885 + 43 ang 12 3 14 0 89.51594884 0.01600599 + 44 ang 3 4 6 0 111.64413882 -0.00149364 + 45 ang 3 4 5 0 111.83679045 0.00251836 + 46 ang 3 4 7 0 110.36725960 -0.01010075 + 47 ang 6 4 5 0 108.06916564 0.00523796 + 48 ang 6 4 7 0 106.71517884 -0.00082373 + 49 ang 5 4 7 0 107.99790240 0.00499979 + 50 ang 1 8 16 0 61.63656702 0.14476083 + 51 ang 9 8 16 0 119.81133180 -0.11099672 + 52 ang 3 12 13 0 115.64687527 -0.01109821 + 53 ang 14 13 12 0 79.24632162 -0.00083867 + 54 ang 13 14 2 0 91.58768871 -0.00645278 + 55 ang 13 14 3 0 73.09644629 0.00383829 + 56 ang 15 16 18 0 118.45792335 0.00739116 + 57 ang 15 16 17 0 118.86184162 0.00803022 + 58 ang 15 16 1 0 96.65901004 -0.01972524 + 59 ang 15 16 2 0 82.91263072 -0.02480522 + 60 ang 15 16 8 0 83.15262143 -0.02365807 + 61 ang 18 16 17 0 118.91886589 0.00861880 + 62 ang 18 16 1 0 97.48680642 -0.01401503 + 63 ang 18 16 2 0 122.97458813 -0.01310248 + 64 ang 18 16 8 0 80.86121128 0.00340383 + 65 ang 17 16 1 0 95.27844961 -0.02272972 + 66 ang 17 16 2 0 83.25778921 -0.01567059 + 67 ang 17 16 8 0 124.96792394 -0.03273476 + 68 ang 2 16 8 0 47.73596128 -0.01860494 + 69 dih 8 1 2 3 182.59580921 -0.23411834 + 70 dih 8 1 2 11 7.31667453 -0.23546010 + 71 dih 8 1 2 14 -86.29134244 -0.20477795 + 72 dih 8 1 2 16 95.77411486 -0.24982748 + 73 dih 10 1 2 3 -6.98203735 0.10965746 + 74 dih 10 1 2 11 177.73882797 0.10831570 + 75 dih 10 1 2 14 84.13081099 0.13899785 + 76 dih 10 1 2 16 266.19626829 0.09394832 + 77 dih 16 1 2 3 86.82169436 0.01570914 + 78 dih 16 1 2 11 -88.45744032 0.01436738 + 79 dih 16 1 2 14 177.93454270 0.04504953 + 80 dih 1 2 3 4 9.70381807 0.08077600 + 81 dih 1 2 3 12 189.29974169 0.09335442 + 82 dih 1 2 3 14 108.17785460 0.06274892 + 83 dih 11 2 3 4 185.19987528 0.08232665 + 84 dih 11 2 3 12 4.79579890 0.09490507 + 85 dih 11 2 3 14 -76.32608819 0.06429958 + 86 dih 14 2 3 4 261.52596347 0.01802707 + 87 dih 14 2 3 12 81.12188709 0.03060549 + 88 dih 16 2 3 4 66.46568507 0.21827845 + 89 dih 16 2 3 12 246.06160869 0.23085687 + 90 dih 16 2 3 14 164.93972160 0.20025137 + 91 dih 2 3 4 6 54.15988582 -0.05001292 + 92 dih 2 3 4 5 175.39150217 -0.04261745 + 93 dih 2 3 4 7 -64.35484309 -0.04161253 + 94 dih 12 3 4 6 234.54621589 -0.06174039 + 95 dih 12 3 4 5 -4.22216777 -0.05434493 + 96 dih 12 3 4 7 116.03148698 -0.05334000 + 97 dih 14 3 4 6 -28.61742545 -0.05110697 + 98 dih 14 3 4 5 92.61419090 -0.04371150 + 99 dih 14 3 4 7 212.86784564 -0.04270658 + 100 dih 2 1 8 16 256.55736119 0.25151334 + 101 dih 10 1 8 16 85.63898699 -0.07609702 + 102 dih 2 3 12 13 -87.98131583 -0.00237012 + 103 dih 4 3 12 13 91.61338241 0.01040464 + 104 dih 14 3 12 13 -13.27583655 0.02341180 + 105 dih 12 13 14 2 10.26555770 0.02120416 + 106 dih 12 13 14 3 -5.74884860 0.01000374 + 107 dih 1 2 14 13 195.18116458 -0.03569755 + 108 dih 1 2 14 3 235.04203405 -0.00089770 + 109 dih 3 2 14 13 -39.86086947 -0.03479985 + 110 dih 11 2 14 13 76.55138814 -0.02406538 + 111 dih 11 2 14 3 116.41225762 0.01073447 + 112 dih 16 2 14 13 201.00642493 -0.02121876 + 113 dih 16 2 14 3 240.86729440 0.01358109 + 114 dih 3 12 13 14 17.34953958 -0.03113176 + 115 dih 2 3 14 13 137.96305946 -0.03672610 + 116 dih 4 3 14 13 254.54132952 -0.03583878 + 117 dih 4 3 14 2 116.57827006 0.00088732 + 118 dih 12 3 14 13 13.94357416 -0.02175129 + 119 dih 12 3 14 2 235.98051471 0.01497481 + 120 dih 2 1 16 15 57.78611786 -0.01596852 + 121 dih 2 1 16 18 177.73436685 -0.01644863 + 122 dih 2 1 16 17 -62.13673060 -0.01554986 + 123 dih 2 1 16 8 121.28938572 -0.04056817 + 124 dih 8 1 16 15 -63.50326786 0.02459964 + 125 dih 8 1 16 18 56.44498113 0.02411953 + 126 dih 8 1 16 17 176.57388368 0.02501830 + 127 dih 8 1 16 2 238.71061428 0.04056817 + 128 dih 10 1 16 15 179.78929749 -0.00687128 + 129 dih 10 1 16 18 -60.26245352 -0.00735139 + 130 dih 10 1 16 17 59.86644902 -0.00645262 + 131 dih 10 1 16 2 122.00317962 0.00909724 + 132 dih 10 1 16 8 243.29256534 -0.03147092 + 133 dih 1 2 16 15 237.86819757 -0.00748615 + 134 dih 1 2 16 18 -2.67793374 -0.01924557 + 135 dih 1 2 16 17 117.56991598 -0.02322413 + 136 dih 1 2 16 8 -34.96062521 -0.01552683 + 137 dih 3 2 16 15 115.94430846 -0.04487245 + 138 dih 3 2 16 18 235.39817715 -0.05663187 + 139 dih 3 2 16 17 -4.35397313 -0.06061043 + 140 dih 3 2 16 1 238.07611089 -0.03738630 + 141 dih 3 2 16 8 203.11548568 -0.05291313 + 142 dih 11 2 16 15 -7.42305680 0.04027908 + 143 dih 11 2 16 18 112.03081189 0.02851966 + 144 dih 11 2 16 17 232.27866161 0.02454110 + 145 dih 11 2 16 1 114.70874563 0.04776523 + 146 dih 11 2 16 8 79.74812042 0.03223840 + 147 dih 14 2 16 15 231.01095877 0.00367396 + 148 dih 14 2 16 18 -9.53517254 -0.00808546 + 149 dih 14 2 16 17 110.71267718 -0.01206403 + 150 dih 14 2 16 1 -6.85723880 0.01116011 + 151 dih 14 2 16 8 -41.81786401 -0.00436672 + 152 dih 1 8 16 15 116.45194390 0.01399077 + 153 dih 1 8 16 18 236.81146232 0.02643199 + 154 dih 1 8 16 17 -4.16433280 0.03251676 + 155 dih 1 8 16 2 29.82236391 0.02533658 + 156 dih 9 8 16 15 -66.04464680 -0.08083128 + 157 dih 9 8 16 18 54.31487162 -0.06839006 + 158 dih 9 8 16 17 173.33907649 -0.06230529 + 159 dih 9 8 16 1 177.50340930 -0.09482205 + 160 dih 9 8 16 2 207.32577321 -0.06948546 + +---------------------------------------------------------------------- +Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48060522 Hartree +energy change -0.00016054 0.00018000 T +constrained gradient max 0.02047905 0.00100000 F +constrained gradient rms 0.00689051 0.00066667 F +gradient max 0.02047905 +gradient rms 0.00689051 +cart. step max 0.04672724 0.01000000 F +cart. step rms 0.02078250 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.87876634 -0.58366193 -0.01713364 + 2 C 1.65323792 -0.87097228 0.52611856 + 3 C 0.91927676 -0.05952344 1.47896595 + 4 C 1.42540795 1.39864060 1.76038982 + 5 F 0.58598494 2.07322185 2.56328164 + 6 F 1.57426517 2.11569412 0.60642695 + 7 F 2.65599617 1.36619016 2.36726263 + 8 C 3.47769582 -1.45286096 -0.97058924 + 9 N 3.98286046 -2.11506340 -1.77794091 + 10 H 3.38015122 0.36344200 0.15940046 + 11 H 1.18033814 -1.82407079 0.30387493 + 12 O -0.07582116 -0.46157542 2.07291843 + 13 I -2.70303206 -0.04036072 0.64792028 + 14 I -0.95865469 0.29420955 -1.38901621 + 15 H 4.05997046 -2.58220456 1.68232090 + 16 C 4.45024251 -1.57367034 1.73156955 + 17 H 4.12212955 -0.92255314 2.53175663 + 18 H 5.38008508 -1.35324307 1.22191581 + +Total System Charge 0.00000 + + *** GOStep6 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.002709 0.010357 -0.014581 + 2 C -0.001881 0.002313 0.005244 + 3 C -0.002832 -0.003297 0.000196 + 4 C 0.002416 0.001320 -0.000431 + 5 F 0.003996 -0.001369 -0.002895 + 6 F -0.000107 -0.003722 0.005930 + 7 F -0.007528 0.000930 -0.005280 + 8 C 0.005319 -0.016488 -0.004708 + 9 N -0.006768 0.012841 0.012553 + 10 H 0.000784 -0.000490 0.003017 + 11 H 0.000126 0.000569 -0.000771 + 12 O -0.006347 0.002466 -0.009657 + 13 I 0.014597 -0.000998 0.001671 + 14 I 0.002335 -0.002264 0.009506 + 15 H 0.001510 0.001075 0.001424 + 16 C -0.002668 -0.001603 -0.002208 + 17 H 0.000843 -0.001152 -0.000395 + 18 H -0.001088 -0.000485 0.001385 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34522E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34522 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37098144 -0.03585841 + 2 bnd 2 3 0 0 1.45088468 0.00228049 + 3 bnd 3 4 0 0 1.56895205 -0.00179142 + 4 bnd 4 6 0 0 1.36673132 -0.00745514 + 5 bnd 4 5 0 0 1.34325207 -0.00035475 + 6 bnd 4 7 0 0 1.37247769 -0.00429478 + 7 bnd 1 8 0 0 1.42242787 -0.00964055 + 8 bnd 8 9 0 0 1.15996556 -0.03449883 + 9 bnd 1 10 0 0 1.08607409 0.00037258 + 10 bnd 2 11 0 0 1.08693293 -0.00043405 + 11 bnd 3 12 0 0 1.22663981 -0.00483797 + 12 bnd 13 14 0 0 2.70257284 0.00547394 + 13 bnd 15 16 0 0 1.08253359 -0.00139533 + 14 bnd 16 18 0 0 1.08302463 -0.00233262 + 15 bnd 16 17 0 0 1.08254842 -0.00100122 + 16 bnd 2 14 0 0 3.44200129 0.03344493 + 17 bnd 12 13 0 0 3.01832382 0.05294691 + 18 bnd 3 14 0 0 3.44631329 0.01003173 + 19 bnd 1 16 0 0 2.55100311 0.48645834 + 20 bnd 2 16 0 0 3.12572093 0.11597337 + 21 bnd 8 16 0 0 2.87438761 0.09124259 + 22 ang 2 1 8 0 120.92650131 0.02153139 + 23 ang 2 1 10 0 122.07392296 0.02294850 + 24 ang 2 1 16 0 101.40300406 -0.14844657 + 25 ang 8 1 10 0 116.58005231 0.02103553 + 26 ang 8 1 16 0 87.87723283 -0.13986701 + 27 ang 10 1 16 0 86.71048917 0.00347744 + 28 ang 1 2 3 0 126.52887423 0.00704792 + 29 ang 1 2 11 0 119.44967565 -0.00126592 + 30 ang 1 2 14 0 112.76212093 0.04537418 + 31 ang 1 2 16 0 53.13229092 0.14786404 + 32 ang 3 2 11 0 113.86625699 -0.00538954 + 33 ang 3 2 14 0 78.00724820 -0.00791066 + 34 ang 3 2 16 0 108.97346670 -0.05393707 + 35 ang 11 2 14 0 81.54229170 -0.04635030 + 36 ang 11 2 16 0 105.72654065 -0.07799250 + 37 ang 14 2 16 0 165.86182293 0.19762062 + 38 ang 2 3 4 0 118.31999597 -0.00115092 + 39 ang 2 3 12 0 123.02931562 -0.01219233 + 40 ang 2 3 14 0 77.67432460 0.00895153 + 41 ang 4 3 12 0 118.65068036 0.01333598 + 42 ang 4 3 14 0 103.27708705 -0.02600349 + 43 ang 12 3 14 0 89.68743450 0.01031969 + 44 ang 3 4 6 0 111.79519021 -0.00683402 + 45 ang 3 4 5 0 111.86114733 -0.00037773 + 46 ang 3 4 7 0 110.27829939 -0.01495427 + 47 ang 6 4 5 0 108.01434992 0.01119109 + 48 ang 6 4 7 0 106.74344561 0.00016107 + 49 ang 5 4 7 0 107.93213047 0.01187467 + 50 ang 1 8 16 0 62.48444390 0.15217139 + 51 ang 9 8 16 0 118.87920266 -0.10306230 + 52 ang 3 12 13 0 115.58023548 -0.00534343 + 53 ang 14 13 12 0 79.12293370 -0.00226394 + 54 ang 13 14 2 0 91.63419143 -0.00579904 + 55 ang 13 14 3 0 73.24877903 0.00633694 + 56 ang 15 16 18 0 118.53750357 0.00830952 + 57 ang 15 16 17 0 118.99344949 0.00752221 + 58 ang 15 16 1 0 96.21643749 -0.02095840 + 59 ang 15 16 2 0 82.48969598 -0.02639974 + 60 ang 15 16 8 0 82.78504897 -0.02121169 + 61 ang 18 16 17 0 119.05499897 0.00754897 + 62 ang 18 16 1 0 97.31491697 -0.01151719 + 63 ang 18 16 2 0 122.75388445 -0.01127785 + 64 ang 18 16 8 0 80.76710170 0.00397956 + 65 ang 17 16 1 0 94.96602329 -0.02247064 + 66 ang 17 16 2 0 83.02880880 -0.01455465 + 67 ang 17 16 8 0 124.54470962 -0.03384904 + 68 ang 2 16 8 0 47.56425761 -0.01896059 + 69 dih 8 1 2 3 181.55171470 -0.23138394 + 70 dih 8 1 2 11 6.37269982 -0.23650536 + 71 dih 8 1 2 14 -86.70749065 -0.20697810 + 72 dih 8 1 2 16 94.40387079 -0.25797119 + 73 dih 10 1 2 3 -6.13763364 0.10960456 + 74 dih 10 1 2 11 178.68335148 0.10448314 + 75 dih 10 1 2 14 85.60316101 0.13401041 + 76 dih 10 1 2 16 266.71452245 0.08301731 + 77 dih 16 1 2 3 87.14784391 0.02658726 + 78 dih 16 1 2 11 -88.03117097 0.02146583 + 79 dih 16 1 2 14 178.88863856 0.05099310 + 80 dih 1 2 3 4 10.97971027 0.07513895 + 81 dih 1 2 3 12 191.01283497 0.07411397 + 82 dih 1 2 3 14 109.56547385 0.05018758 + 83 dih 11 2 3 4 186.38963162 0.08019844 + 84 dih 11 2 3 12 6.42275632 0.07917346 + 85 dih 11 2 3 14 -75.02460480 0.05524707 + 86 dih 14 2 3 4 261.41423642 0.02495137 + 87 dih 14 2 3 12 81.44736112 0.02392639 + 88 dih 16 2 3 4 68.64500576 0.22239435 + 89 dih 16 2 3 12 248.67813045 0.22136937 + 90 dih 16 2 3 14 167.23076933 0.19744298 + 91 dih 2 3 4 6 52.96549384 -0.05539743 + 92 dih 2 3 4 5 174.25105451 -0.04613751 + 93 dih 2 3 4 7 -65.62276940 -0.04174146 + 94 dih 12 3 4 6 232.93384757 -0.05431700 + 95 dih 12 3 4 5 -5.78059176 -0.04505709 + 96 dih 12 3 4 7 114.34558433 -0.04066103 + 97 dih 14 3 4 6 -30.02757687 -0.05306027 + 98 dih 14 3 4 5 91.25798379 -0.04380036 + 99 dih 14 3 4 7 211.38415988 -0.03940431 + 100 dih 2 1 8 16 257.96978714 0.25923340 + 101 dih 10 1 8 16 85.25323658 -0.06589142 + 102 dih 2 3 12 13 -87.95143520 0.00542548 + 103 dih 4 3 12 13 92.08179340 0.00431496 + 104 dih 14 3 12 13 -12.91274859 0.02648225 + 105 dih 12 13 14 2 10.54820901 0.02445093 + 106 dih 12 13 14 3 -5.58289269 0.01142234 + 107 dih 1 2 14 13 194.95174919 -0.04578437 + 108 dih 1 2 14 3 235.19583569 -0.00468470 + 109 dih 3 2 14 13 -40.24408650 -0.04109967 + 110 dih 11 2 14 13 76.48456053 -0.03291232 + 111 dih 11 2 14 3 116.72864703 0.00818735 + 112 dih 16 2 14 13 198.59398932 -0.04710115 + 113 dih 16 2 14 3 238.83807582 -0.00600148 + 114 dih 3 12 13 14 16.86833817 -0.03475541 + 115 dih 2 3 14 13 137.59238895 -0.04284386 + 116 dih 4 3 14 13 254.16707767 -0.03901077 + 117 dih 4 3 14 2 116.57468872 0.00383309 + 118 dih 12 3 14 13 13.59683048 -0.02559233 + 119 dih 12 3 14 2 236.00444152 0.01725153 + 120 dih 2 1 16 15 57.68846989 -0.01818236 + 121 dih 2 1 16 18 177.58830679 -0.01741709 + 122 dih 2 1 16 17 -62.23735232 -0.01705602 + 123 dih 2 1 16 8 121.14269407 -0.03588286 + 124 dih 8 1 16 15 -63.45422419 0.01770050 + 125 dih 8 1 16 18 56.44561272 0.01846578 + 126 dih 8 1 16 17 176.61995361 0.01882684 + 127 dih 8 1 16 2 238.85730593 0.03588286 + 128 dih 10 1 16 15 179.76202314 -0.00912599 + 129 dih 10 1 16 18 -60.33813995 -0.00836072 + 130 dih 10 1 16 17 59.83620094 -0.00799965 + 131 dih 10 1 16 2 122.07355326 0.00905637 + 132 dih 10 1 16 8 243.21624733 -0.02682649 + 133 dih 1 2 16 15 237.93590101 -0.00915108 + 134 dih 1 2 16 18 -2.84463140 -0.02043624 + 135 dih 1 2 16 17 117.36095020 -0.02445530 + 136 dih 1 2 16 8 -34.99378000 -0.01240802 + 137 dih 3 2 16 15 116.00326054 -0.04528032 + 138 dih 3 2 16 18 235.22272813 -0.05656548 + 139 dih 3 2 16 17 -4.57169027 -0.06058454 + 140 dih 3 2 16 1 238.06735953 -0.03612924 + 141 dih 3 2 16 8 203.07357953 -0.04853726 + 142 dih 11 2 16 15 -6.76889386 0.04154906 + 143 dih 11 2 16 18 112.45057373 0.03026391 + 144 dih 11 2 16 17 232.65615533 0.02624485 + 145 dih 11 2 16 1 115.29520513 0.05070015 + 146 dih 11 2 16 8 80.30142513 0.03829212 + 147 dih 14 2 16 15 233.73686615 0.02122728 + 148 dih 14 2 16 18 -7.04366626 0.00994213 + 149 dih 14 2 16 17 113.16191534 0.00592307 + 150 dih 14 2 16 1 -4.19903486 0.03037837 + 151 dih 14 2 16 8 -39.19281487 0.01797034 + 152 dih 1 8 16 15 116.30920054 0.00738948 + 153 dih 1 8 16 18 236.86956803 0.02009371 + 154 dih 1 8 16 17 -4.08926798 0.02502104 + 155 dih 1 8 16 2 29.90802042 0.02308725 + 156 dih 9 8 16 15 -66.53855830 -0.03190135 + 157 dih 9 8 16 18 54.02180919 -0.01919712 + 158 dih 9 8 16 17 173.06297318 -0.01426980 + 159 dih 9 8 16 1 177.15224116 -0.03929083 + 160 dih 9 8 16 2 207.06026157 -0.01620358 + +---------------------------------------------------------------------- +Geometry Convergence after Step 6 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48065483 Hartree +energy change -0.00004962 0.00018000 T +constrained gradient max 0.01648925 0.00100000 F +constrained gradient rms 0.00566897 0.00066667 F +gradient max 0.01648925 +gradient rms 0.00566897 +cart. step max 0.04841126 0.01000000 F +cart. step rms 0.01958251 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88557271 -0.56308768 -0.03027519 + 2 C 1.66256980 -0.85350266 0.50934788 + 3 C 0.93046196 -0.04737220 1.47176804 + 4 C 1.42272112 1.41731463 1.74542980 + 5 F 0.57189628 2.08958692 2.53844182 + 6 F 1.57455802 2.12781871 0.58768064 + 7 F 2.64985170 1.39556364 2.36193824 + 8 C 3.49736171 -1.43320275 -0.97368281 + 9 N 4.00223084 -2.10647487 -1.77099146 + 10 H 3.39434035 0.37674278 0.16324492 + 11 H 1.18737984 -1.80424621 0.28193753 + 12 O -0.04916990 -0.46157238 2.08202156 + 13 I -2.71435440 -0.08877199 0.68856393 + 14 I -0.99750326 0.28839006 -1.36764108 + 15 H 4.03509537 -2.60720913 1.67338943 + 16 C 4.44374687 -1.60722528 1.74545025 + 17 H 4.11129734 -0.95873083 2.54615825 + 18 H 5.38084420 -1.39238254 1.24666080 + +Total System Charge 0.00000 + + *** GOStep7 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003480 0.009175 -0.013827 + 2 C 0.000157 0.001600 0.004802 + 3 C -0.002416 -0.002914 0.000225 + 4 C 0.001680 0.001859 -0.000506 + 5 F 0.003385 -0.001407 -0.002489 + 6 F -0.000097 -0.003429 0.005052 + 7 F -0.006347 0.000535 -0.004569 + 8 C 0.007992 -0.016686 -0.006288 + 9 N -0.008712 0.014064 0.014586 + 10 H 0.001030 -0.000882 0.002824 + 11 H -0.000172 0.000692 -0.000850 + 12 O -0.006836 0.002170 -0.008456 + 13 I 0.013665 -0.000740 0.001921 + 14 I 0.002748 -0.002263 0.008516 + 15 H 0.001482 0.000799 0.001411 + 16 C -0.003923 -0.000954 -0.003265 + 17 H 0.000829 -0.001140 -0.000278 + 18 H -0.000983 -0.000477 0.001190 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34457E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34457 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36794373 -0.03412541 + 2 bnd 2 3 0 0 1.45329996 -0.00015115 + 3 bnd 3 4 0 0 1.56924102 -0.00174637 + 4 bnd 4 6 0 0 1.36684074 -0.00761687 + 5 bnd 4 5 0 0 1.34339905 -0.00049034 + 6 bnd 4 7 0 0 1.37346467 -0.00498904 + 7 bnd 1 8 0 0 1.42176086 -0.00734011 + 8 bnd 8 9 0 0 1.15926238 -0.02006948 + 9 bnd 1 10 0 0 1.08608280 0.00104551 + 10 bnd 2 11 0 0 1.08693802 -0.00039105 + 11 bnd 3 12 0 0 1.22623396 -0.00632929 + 12 bnd 13 14 0 0 2.70514475 0.00494192 + 13 bnd 15 16 0 0 1.08266177 -0.00135096 + 14 bnd 16 18 0 0 1.08309729 -0.00214120 + 15 bnd 16 17 0 0 1.08268233 -0.00061626 + 16 bnd 2 14 0 0 3.45007177 0.03705302 + 17 bnd 12 13 0 0 3.03049710 0.05997607 + 18 bnd 3 14 0 0 3.44848232 0.01210712 + 19 bnd 1 16 0 0 2.58289196 0.48541004 + 20 bnd 2 16 0 0 3.13544140 0.12507180 + 21 bnd 8 16 0 0 2.88437399 0.09720747 + 22 ang 2 1 8 0 121.10033982 0.01830930 + 23 ang 2 1 10 0 122.15638986 0.02085716 + 24 ang 2 1 16 0 100.50514697 -0.14402599 + 25 ang 8 1 10 0 116.50307607 0.02367916 + 26 ang 8 1 16 0 87.08796151 -0.13740440 + 27 ang 10 1 16 0 86.83104307 0.00882832 + 28 ang 1 2 3 0 126.43100406 0.00544742 + 29 ang 1 2 11 0 119.60556812 -0.00117651 + 30 ang 1 2 14 0 113.85645849 0.04411744 + 31 ang 1 2 16 0 54.09254668 0.14435251 + 32 ang 3 2 11 0 113.79755161 -0.00414657 + 33 ang 3 2 14 0 77.77728762 -0.00816661 + 34 ang 3 2 16 0 108.60871413 -0.05413845 + 35 ang 11 2 14 0 80.71203006 -0.04133539 + 36 ang 11 2 16 0 105.07015029 -0.07789238 + 37 ang 14 2 16 0 167.94523690 0.19239345 + 38 ang 2 3 4 0 118.37205452 -0.00478129 + 39 ang 2 3 12 0 123.00090481 -0.01248422 + 40 ang 2 3 14 0 77.89980200 0.00977731 + 41 ang 4 3 12 0 118.62636355 0.01731379 + 42 ang 4 3 14 0 103.18465546 -0.01973435 + 43 ang 12 3 14 0 89.77150239 0.01004091 + 44 ang 3 4 6 0 111.85840266 -0.00499709 + 45 ang 3 4 5 0 111.79918930 0.00350240 + 46 ang 3 4 7 0 110.10662232 -0.01346230 + 47 ang 6 4 5 0 108.07293381 0.00839991 + 48 ang 6 4 7 0 106.80927915 -0.00303612 + 49 ang 5 4 7 0 107.98780401 0.01011755 + 50 ang 1 8 16 0 63.42136729 0.14983547 + 51 ang 9 8 16 0 118.06268940 -0.10573410 + 52 ang 3 12 13 0 115.60769443 -0.00432671 + 53 ang 14 13 12 0 78.95980632 -0.00315459 + 54 ang 13 14 2 0 91.69952935 -0.00593630 + 55 ang 13 14 3 0 73.46452980 0.00769351 + 56 ang 15 16 18 0 118.62865509 0.00931414 + 57 ang 15 16 17 0 119.11430232 0.00780814 + 58 ang 15 16 1 0 95.73444341 -0.02241776 + 59 ang 15 16 2 0 82.00926931 -0.02539621 + 60 ang 15 16 8 0 82.48042797 -0.02568329 + 61 ang 18 16 17 0 119.17253039 0.00808310 + 62 ang 18 16 1 0 97.18967193 -0.01272243 + 63 ang 18 16 2 0 122.56171270 -0.01328043 + 64 ang 18 16 8 0 80.66380078 0.00608419 + 65 ang 17 16 1 0 94.65002155 -0.02410144 + 66 ang 17 16 2 0 82.83127126 -0.01773629 + 67 ang 17 16 8 0 124.07687423 -0.03526136 + 68 ang 2 16 8 0 47.37559437 -0.02032261 + 69 dih 8 1 2 3 180.38684540 -0.22821031 + 70 dih 8 1 2 11 5.37301871 -0.22969517 + 71 dih 8 1 2 14 -87.39575861 -0.20556287 + 72 dih 8 1 2 16 92.95313121 -0.25316910 + 73 dih 10 1 2 3 -5.44175603 0.09934048 + 74 dih 10 1 2 11 179.54441728 0.09785562 + 75 dih 10 1 2 14 86.77563996 0.12198792 + 76 dih 10 1 2 16 267.12452978 0.07438169 + 77 dih 16 1 2 3 87.43371419 0.02495878 + 78 dih 16 1 2 11 -87.58011249 0.02347393 + 79 dih 16 1 2 14 179.65111018 0.04760623 + 80 dih 1 2 3 4 12.17159605 0.06545618 + 81 dih 1 2 3 12 192.47540006 0.07277993 + 82 dih 1 2 3 14 110.76006539 0.04849326 + 83 dih 11 2 3 4 187.43412068 0.06698817 + 84 dih 11 2 3 12 7.73792470 0.07431192 + 85 dih 11 2 3 14 -73.97740997 0.05002525 + 86 dih 14 2 3 4 261.41153065 0.01696292 + 87 dih 14 2 3 12 81.71533467 0.02428667 + 88 dih 16 2 3 4 70.79782635 0.20839336 + 89 dih 16 2 3 12 251.10163036 0.21571711 + 90 dih 16 2 3 14 169.38629569 0.19143044 + 91 dih 2 3 4 6 51.75837091 -0.05251150 + 92 dih 2 3 4 5 173.12049698 -0.04285968 + 93 dih 2 3 4 7 -66.83983917 -0.03699347 + 94 dih 12 3 4 6 231.46810021 -0.05925739 + 95 dih 12 3 4 5 -7.16977372 -0.04960557 + 96 dih 12 3 4 7 112.86989013 -0.04373936 + 97 dih 14 3 4 6 -31.45513279 -0.05339575 + 98 dih 14 3 4 5 89.90699328 -0.04374394 + 99 dih 14 3 4 7 209.94665713 -0.03787772 + 100 dih 2 1 8 16 259.48350690 0.25298023 + 101 dih 10 1 8 16 84.99644751 -0.05878073 + 102 dih 2 3 12 13 -87.82987951 0.00798973 + 103 dih 4 3 12 13 92.47465752 0.01537010 + 104 dih 14 3 12 13 -12.45774827 0.02992530 + 105 dih 12 13 14 2 10.92821480 0.02691389 + 106 dih 12 13 14 3 -5.37753055 0.01300477 + 107 dih 1 2 14 13 194.54368182 -0.04794696 + 108 dih 1 2 14 3 235.34764644 -0.00293268 + 109 dih 3 2 14 13 -40.80396462 -0.04501428 + 110 dih 11 2 14 13 76.18226461 -0.03681979 + 111 dih 11 2 14 3 116.98622924 0.00819449 + 112 dih 16 2 14 13 195.89689188 -0.04440432 + 113 dih 16 2 14 3 236.70085650 0.00060995 + 114 dih 3 12 13 14 16.27092019 -0.03914266 + 115 dih 2 3 14 13 137.04966071 -0.04671030 + 116 dih 4 3 14 13 253.72453890 -0.04735573 + 117 dih 4 3 14 2 116.67487819 -0.00064543 + 118 dih 12 3 14 13 13.13983419 -0.02908806 + 119 dih 12 3 14 2 236.09017348 0.01762223 + 120 dih 2 1 16 15 57.50990699 -0.01300108 + 121 dih 2 1 16 18 177.37929947 -0.01183617 + 122 dih 2 1 16 17 -62.40963228 -0.01153790 + 123 dih 2 1 16 8 121.10382920 -0.03794968 + 124 dih 8 1 16 15 -63.59392221 0.02494860 + 125 dih 8 1 16 18 56.27547028 0.02611351 + 126 dih 8 1 16 17 176.48653852 0.02641178 + 127 dih 8 1 16 2 238.89617080 0.03794968 + 128 dih 10 1 16 15 179.64163766 -0.00428176 + 129 dih 10 1 16 18 -60.48896986 -0.00311685 + 130 dih 10 1 16 17 59.72209838 -0.00281858 + 131 dih 10 1 16 2 122.13173067 0.00871932 + 132 dih 10 1 16 8 243.23555986 -0.02923036 + 133 dih 1 2 16 15 237.93991762 -0.00388824 + 134 dih 1 2 16 18 -3.08543791 -0.01374814 + 135 dih 1 2 16 17 117.08601857 -0.01989533 + 136 dih 1 2 16 8 -34.94917944 -0.01399439 + 137 dih 3 2 16 15 115.94603381 -0.03840035 + 138 dih 3 2 16 18 234.92067827 -0.04826025 + 139 dih 3 2 16 17 -4.90786524 -0.05440744 + 140 dih 3 2 16 1 238.00611618 -0.03451211 + 141 dih 3 2 16 8 203.05693675 -0.04850650 + 142 dih 11 2 16 15 -6.16703815 0.04697993 + 143 dih 11 2 16 18 112.80760631 0.03712003 + 144 dih 11 2 16 17 232.97906280 0.03097284 + 145 dih 11 2 16 1 115.89304422 0.05086817 + 146 dih 11 2 16 8 80.94386479 0.03687378 + 147 dih 14 2 16 15 236.41191947 0.01987840 + 148 dih 14 2 16 18 -4.61343607 0.01001850 + 149 dih 14 2 16 17 115.55802042 0.00387131 + 150 dih 14 2 16 1 -1.52799815 0.02376664 + 151 dih 14 2 16 8 -36.47717759 0.00977225 + 152 dih 1 8 16 15 115.98446695 0.01319523 + 153 dih 1 8 16 18 236.74668798 0.02755368 + 154 dih 1 8 16 17 -4.22907067 0.03437286 + 155 dih 1 8 16 2 29.94561811 0.02343566 + 156 dih 9 8 16 15 -65.96958495 -0.09514446 + 157 dih 9 8 16 18 54.79263608 -0.08078601 + 158 dih 9 8 16 17 173.81687743 -0.07396683 + 159 dih 9 8 16 1 178.04594810 -0.10833969 + 160 dih 9 8 16 2 207.99156621 -0.08490403 + +---------------------------------------------------------------------- +Geometry Convergence after Step 7 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48066759 Hartree +energy change -0.00001276 0.00018000 T +constrained gradient max 0.01668241 0.00100000 F +constrained gradient rms 0.00572080 0.00066667 F +gradient max 0.01668241 +gradient rms 0.00572080 +cart. step max 0.04918620 0.01000000 F +cart. step rms 0.01940645 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88973608 -0.54481384 -0.04276112 + 2 C 1.66895969 -0.83823197 0.49303410 + 3 C 0.93978205 -0.03574014 1.46418451 + 4 C 1.42352742 1.43357449 1.72941248 + 5 F 0.56505137 2.10837353 2.51200447 + 6 F 1.58153809 2.13697019 0.56819566 + 7 F 2.64710654 1.41893420 2.35481617 + 8 C 3.51279954 -1.41735861 -0.97569482 + 9 N 4.03460085 -2.08665164 -1.76745683 + 10 H 3.40397522 0.38910469 0.16510767 + 11 H 1.19164809 -1.78714998 0.26244122 + 12 O -0.02403399 -0.45978551 2.09107584 + 13 I -2.72740542 -0.13795818 0.72998285 + 14 I -1.03901225 0.28289299 -1.34440572 + 15 H 4.01073528 -2.63065333 1.66557457 + 16 C 4.43510356 -1.63904018 1.76051545 + 17 H 4.09605417 -0.99323965 2.56087791 + 18 H 5.37873426 -1.42758881 1.27253814 + +Total System Charge 0.00000 + + *** GOStep8 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003350 0.009542 -0.012939 + 2 C 0.002359 0.000601 0.003808 + 3 C -0.002939 -0.002538 0.000661 + 4 C 0.000962 0.001570 -0.000664 + 5 F 0.003274 -0.001174 -0.002413 + 6 F 0.000085 -0.003131 0.004819 + 7 F -0.005488 0.000514 -0.004206 + 8 C 0.004823 -0.014076 -0.001770 + 9 N -0.006157 0.011135 0.010624 + 10 H 0.001027 -0.000925 0.002938 + 11 H -0.000482 0.000774 -0.000844 + 12 O -0.006410 0.001817 -0.007816 + 13 I 0.012744 -0.000507 0.002124 + 14 I 0.003040 -0.002256 0.007571 + 15 H 0.001360 0.000514 0.001336 + 16 C -0.004735 -0.000366 -0.004093 + 17 H 0.000748 -0.001057 -0.000124 + 18 H -0.000860 -0.000438 0.000987 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.35869E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35869 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36508817 -0.03143173 + 2 bnd 2 3 0 0 1.45561887 -0.00166883 + 3 bnd 3 4 0 0 1.56947154 -0.00200489 + 4 bnd 4 6 0 0 1.36680554 -0.00764509 + 5 bnd 4 5 0 0 1.34342290 -0.00006506 + 6 bnd 4 7 0 0 1.37422340 -0.00702190 + 7 bnd 1 8 0 0 1.42123457 -0.00648144 + 8 bnd 8 9 0 0 1.16065364 -0.03216221 + 9 bnd 1 10 0 0 1.08621137 0.00083148 + 10 bnd 2 11 0 0 1.08694288 -0.00057186 + 11 bnd 3 12 0 0 1.22545851 -0.00514181 + 12 bnd 13 14 0 0 2.70755889 0.00087036 + 13 bnd 15 16 0 0 1.08277369 -0.00214390 + 14 bnd 16 18 0 0 1.08317700 -0.00272005 + 15 bnd 16 17 0 0 1.08286328 -0.00119659 + 16 bnd 2 14 0 0 3.45922221 0.03633011 + 17 bnd 12 13 0 0 3.04374179 0.05781999 + 18 bnd 3 14 0 0 3.45041056 0.01035321 + 19 bnd 1 16 0 0 2.61482282 0.50533289 + 20 bnd 2 16 0 0 3.14632400 0.13764789 + 21 bnd 8 16 0 0 2.89596859 0.10518827 + 22 ang 2 1 8 0 121.18040766 0.02488669 + 23 ang 2 1 10 0 122.21321068 0.01899294 + 24 ang 2 1 16 0 99.66545564 -0.14752650 + 25 ang 8 1 10 0 116.48287595 0.01947573 + 26 ang 8 1 16 0 86.37004480 -0.14157796 + 27 ang 10 1 16 0 87.02084828 0.01372581 + 28 ang 1 2 3 0 126.25265412 0.01078645 + 29 ang 1 2 11 0 119.80771798 -0.00519581 + 30 ang 1 2 14 0 114.95601999 0.03669259 + 31 ang 1 2 16 0 55.01229956 0.14798567 + 32 ang 3 2 11 0 113.75707467 -0.00542879 + 33 ang 3 2 14 0 77.49982045 -0.00845324 + 34 ang 3 2 16 0 108.17749045 -0.05211418 + 35 ang 11 2 14 0 80.00807471 -0.03352575 + 36 ang 11 2 16 0 104.43797423 -0.08234596 + 37 ang 14 2 16 0 169.96618786 0.18821914 + 38 ang 2 3 4 0 118.32488609 0.00169231 + 39 ang 2 3 12 0 122.99151815 -0.01591955 + 40 ang 2 3 14 0 78.17794210 0.01021982 + 41 ang 4 3 12 0 118.67975872 0.01423067 + 42 ang 4 3 14 0 103.17156830 -0.02538981 + 43 ang 12 3 14 0 89.84555304 0.00913311 + 44 ang 3 4 6 0 111.95297695 -0.00588047 + 45 ang 3 4 5 0 111.82218195 -0.00024957 + 46 ang 3 4 7 0 109.96024318 -0.01252479 + 47 ang 6 4 5 0 108.07679922 0.00926144 + 48 ang 6 4 7 0 106.80960175 0.00027391 + 49 ang 5 4 7 0 108.01177692 0.01001448 + 50 ang 1 8 16 0 64.30392906 0.15468552 + 51 ang 9 8 16 0 117.20753008 -0.10768569 + 52 ang 3 12 13 0 115.67079423 -0.00258294 + 53 ang 14 13 12 0 78.76619073 -0.00299693 + 54 ang 13 14 2 0 91.76655677 -0.00754100 + 55 ang 13 14 3 0 73.71801765 0.00874752 + 56 ang 15 16 18 0 118.73190167 0.00974407 + 57 ang 15 16 17 0 119.22665993 0.00807525 + 58 ang 15 16 1 0 95.22916235 -0.02418860 + 59 ang 15 16 2 0 81.55854630 -0.02844858 + 60 ang 15 16 8 0 82.09316490 -0.02283944 + 61 ang 18 16 17 0 119.29597229 0.00729829 + 62 ang 18 16 1 0 97.03566845 -0.01011887 + 63 ang 18 16 2 0 122.32581140 -0.01087823 + 64 ang 18 16 8 0 80.61035806 0.00529035 + 65 ang 17 16 1 0 94.30740845 -0.02473974 + 66 ang 17 16 2 0 82.57005623 -0.01679106 + 67 ang 17 16 8 0 123.57126187 -0.03698331 + 68 ang 2 16 8 0 47.14846785 -0.01975516 + 69 dih 8 1 2 3 179.25200763 -0.23215411 + 70 dih 8 1 2 11 4.48292146 -0.23406105 + 71 dih 8 1 2 14 -88.15631104 -0.21330684 + 72 dih 8 1 2 16 91.60433202 -0.25838980 + 73 dih 10 1 2 3 -4.93114495 0.09747884 + 74 dih 10 1 2 11 180.29976889 0.09557191 + 75 dih 10 1 2 14 87.66053639 0.11632611 + 76 dih 10 1 2 16 267.42117945 0.07124316 + 77 dih 16 1 2 3 87.64767560 0.02623568 + 78 dih 16 1 2 11 -87.12141056 0.02432875 + 79 dih 16 1 2 14 180.23935694 0.04508295 + 80 dih 1 2 3 4 13.19908719 0.06319375 + 81 dih 1 2 3 12 193.92190079 0.06378034 + 82 dih 1 2 3 14 111.92164541 0.03911347 + 83 dih 11 2 3 4 188.24070677 0.06497947 + 84 dih 11 2 3 12 8.96352038 0.06556607 + 85 dih 11 2 3 14 -73.03673501 0.04089920 + 86 dih 14 2 3 4 261.27744178 0.02408028 + 87 dih 14 2 3 12 82.00025538 0.02466687 + 88 dih 16 2 3 4 72.69379888 0.21145288 + 89 dih 16 2 3 12 253.41661249 0.21203948 + 90 dih 16 2 3 14 171.41635710 0.18737260 + 91 dih 2 3 4 6 50.58442633 -0.04630093 + 92 dih 2 3 4 5 172.03556517 -0.03875314 + 93 dih 2 3 4 7 -67.97806902 -0.03493694 + 94 dih 12 3 4 6 229.89338735 -0.04671184 + 95 dih 12 3 4 5 -8.65547381 -0.03916405 + 96 dih 12 3 4 7 111.33089200 -0.03534785 + 97 dih 14 3 4 6 -32.93384837 -0.04621725 + 98 dih 14 3 4 5 88.51729047 -0.03866946 + 99 dih 14 3 4 7 208.50365628 -0.03485327 + 100 dih 2 1 8 16 260.89478092 0.25869617 + 101 dih 10 1 8 16 84.84856643 -0.05525915 + 102 dih 2 3 12 13 -87.64865171 0.01320013 + 103 dih 4 3 12 13 93.07659711 0.01374242 + 104 dih 14 3 12 13 -11.89019888 0.03575187 + 105 dih 12 13 14 2 11.38694531 0.03235976 + 106 dih 12 13 14 3 -5.12167573 0.01546875 + 107 dih 1 2 14 13 194.13162035 -0.06276556 + 108 dih 1 2 14 3 235.60393821 -0.00859355 + 109 dih 3 2 14 13 -41.47231786 -0.05417201 + 110 dih 11 2 14 13 75.78939172 -0.04932590 + 111 dih 11 2 14 3 117.26170958 0.00484611 + 112 dih 16 2 14 13 193.00602770 -0.05485891 + 113 dih 16 2 14 3 234.47834556 -0.00068689 + 114 dih 3 12 13 14 15.52705956 -0.04671106 + 115 dih 2 3 14 13 136.40148025 -0.05636097 + 116 dih 4 3 14 13 253.07243127 -0.04944054 + 117 dih 4 3 14 2 116.67095102 0.00692043 + 118 dih 12 3 14 13 12.56108464 -0.03534614 + 119 dih 12 3 14 2 236.15960439 0.02101483 + 120 dih 2 1 16 15 57.44737715 -0.01708463 + 121 dih 2 1 16 18 177.29389783 -0.01528760 + 122 dih 2 1 16 17 -62.45928555 -0.01541495 + 123 dih 2 1 16 8 121.02692518 -0.03274430 + 124 dih 8 1 16 15 -63.57954803 0.01565966 + 125 dih 8 1 16 18 56.26697265 0.01745670 + 126 dih 8 1 16 17 176.51378926 0.01732935 + 127 dih 8 1 16 2 238.97307482 0.03274430 + 128 dih 10 1 16 15 179.62972711 -0.00941118 + 129 dih 10 1 16 18 -60.52375221 -0.00761414 + 130 dih 10 1 16 17 59.72306440 -0.00774149 + 131 dih 10 1 16 2 122.18234996 0.00767346 + 132 dih 10 1 16 8 243.20927514 -0.02507084 + 133 dih 1 2 16 15 238.05786105 -0.00704422 + 134 dih 1 2 16 18 -3.17874318 -0.01790762 + 135 dih 1 2 16 17 116.91682116 -0.02371206 + 136 dih 1 2 16 8 -34.92409731 -0.01058432 + 137 dih 3 2 16 15 116.05919023 -0.04663058 + 138 dih 3 2 16 18 234.82258601 -0.05749398 + 139 dih 3 2 16 17 -5.08184966 -0.06329842 + 140 dih 3 2 16 1 238.00132918 -0.03958636 + 141 dih 3 2 16 8 203.07723187 -0.05017068 + 142 dih 11 2 16 15 -5.43325353 0.04184183 + 143 dih 11 2 16 18 113.33014224 0.03097843 + 144 dih 11 2 16 17 233.42570658 0.02517399 + 145 dih 11 2 16 1 116.50888542 0.04888605 + 146 dih 11 2 16 8 81.58478810 0.03830173 + 147 dih 14 2 16 15 239.30349015 0.01147865 + 148 dih 14 2 16 18 -1.93311408 0.00061524 + 149 dih 14 2 16 17 118.16245026 -0.00518919 + 150 dih 14 2 16 1 1.24562910 0.01852287 + 151 dih 14 2 16 8 -33.67846821 0.00793854 + 152 dih 1 8 16 15 115.79118313 0.00418734 + 153 dih 1 8 16 18 236.78080320 0.01848694 + 154 dih 1 8 16 17 -4.17342599 0.02337320 + 155 dih 1 8 16 2 29.99596000 0.02114889 + 156 dih 9 8 16 15 -66.67278876 -0.04596528 + 157 dih 9 8 16 18 54.31683131 -0.03166568 + 158 dih 9 8 16 17 173.36260212 -0.02677941 + 159 dih 9 8 16 1 177.53602811 -0.05015262 + 160 dih 9 8 16 2 207.53198811 -0.02900373 + +---------------------------------------------------------------------- +Geometry Convergence after Step 8 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48069483 Hartree +energy change -0.00002724 0.00018000 T +constrained gradient max 0.01407299 0.00100000 F +constrained gradient rms 0.00492719 0.00066667 F +gradient max 0.01407299 +gradient rms 0.00492719 +cart. step max 0.05208165 0.01000000 F +cart. step rms 0.01868702 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89478315 -0.52526763 -0.05850652 + 2 C 1.67679742 -0.82219696 0.47529594 + 3 C 0.95051760 -0.02437354 1.45603141 + 4 C 1.42263665 1.44993716 1.71525888 + 5 F 0.55542736 2.12222416 2.49041296 + 6 F 1.58232882 2.14904984 0.55184291 + 7 F 2.64296306 1.44439179 2.34780206 + 8 C 3.53084908 -1.40084119 -0.97873746 + 9 N 4.05586548 -2.07958777 -1.75908751 + 10 H 3.41373794 0.40311359 0.16252899 + 11 H 1.19813219 -1.76979740 0.24224700 + 12 O 0.00202546 -0.45929423 2.09743923 + 13 I -2.73648335 -0.19003984 0.76770437 + 14 I -1.07661072 0.28582750 -1.31984024 + 15 H 3.98685058 -2.65212671 1.65984784 + 16 C 4.42775607 -1.67006651 1.77590958 + 17 H 4.08318123 -1.02490536 2.57451252 + 18 H 5.37814255 -1.46440867 1.29878059 + +Total System Charge 0.00000 + + *** GOStep9 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004144 0.008674 -0.012840 + 2 C 0.003963 -0.000241 0.003130 + 3 C -0.002924 -0.002189 0.001370 + 4 C 0.000580 0.001781 -0.000770 + 5 F 0.003145 -0.001187 -0.002336 + 6 F 0.000056 -0.002939 0.004546 + 7 F -0.005043 0.000384 -0.003783 + 8 C 0.007300 -0.014866 -0.003204 + 9 N -0.008173 0.012735 0.012788 + 10 H 0.001263 -0.001230 0.002846 + 11 H -0.000721 0.000907 -0.000825 + 12 O -0.006263 0.001620 -0.007268 + 13 I 0.012030 -0.000284 0.002159 + 14 I 0.003169 -0.002242 0.006902 + 15 H 0.001306 0.000431 0.001306 + 16 C -0.005384 0.000106 -0.004852 + 17 H 0.000711 -0.001040 -0.000069 + 18 H -0.000869 -0.000421 0.000899 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.35692E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35692 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36257159 -0.02972231 + 2 bnd 2 3 0 0 1.45802834 -0.00471429 + 3 bnd 3 4 0 0 1.56961375 -0.00264537 + 4 bnd 4 6 0 0 1.36667364 -0.00780894 + 5 bnd 4 5 0 0 1.34346030 0.00050650 + 6 bnd 4 7 0 0 1.37453199 -0.00819524 + 7 bnd 1 8 0 0 1.42057520 -0.00577831 + 8 bnd 8 9 0 0 1.15986437 -0.02405160 + 9 bnd 1 10 0 0 1.08630680 0.00113770 + 10 bnd 2 11 0 0 1.08691252 -0.00044970 + 11 bnd 3 12 0 0 1.22482543 -0.00439713 + 12 bnd 13 14 0 0 2.70914550 -0.00272396 + 13 bnd 15 16 0 0 1.08273275 -0.00211296 + 14 bnd 16 18 0 0 1.08313512 -0.00263252 + 15 bnd 16 17 0 0 1.08292723 -0.00124935 + 16 bnd 2 14 0 0 3.46864361 0.03172062 + 17 bnd 12 13 0 0 3.05616152 0.04409016 + 18 bnd 3 14 0 0 3.45122258 0.00290067 + 19 bnd 1 16 0 0 2.65059482 0.50177932 + 20 bnd 2 16 0 0 3.15883715 0.13425986 + 21 bnd 8 16 0 0 2.90946812 0.10400462 + 22 ang 2 1 8 0 121.31239263 0.02006247 + 23 ang 2 1 10 0 122.24602863 0.01917638 + 24 ang 2 1 16 0 98.72730925 -0.14814037 + 25 ang 8 1 10 0 116.40115914 0.02471000 + 26 ang 8 1 16 0 85.59289493 -0.14090951 + 27 ang 10 1 16 0 87.24883046 0.01181881 + 28 ang 1 2 3 0 126.12437365 0.00869611 + 29 ang 1 2 11 0 119.97666722 -0.00535856 + 30 ang 1 2 14 0 115.92578717 0.02525054 + 31 ang 1 2 16 0 56.03604395 0.14794455 + 32 ang 3 2 11 0 113.69786203 -0.00317570 + 33 ang 3 2 14 0 77.16812079 -0.00942540 + 34 ang 3 2 16 0 107.68146870 -0.05904868 + 35 ang 11 2 14 0 79.51078062 -0.01965206 + 36 ang 11 2 16 0 103.75665595 -0.07623741 + 37 ang 14 2 16 0 171.94391316 0.17384907 + 38 ang 2 3 4 0 118.37430183 -0.00266552 + 39 ang 2 3 12 0 122.93496537 -0.01475347 + 40 ang 2 3 14 0 78.50659731 0.01126841 + 41 ang 4 3 12 0 118.68328049 0.01742970 + 42 ang 4 3 14 0 103.00777315 -0.02755458 + 43 ang 12 3 14 0 89.90055733 0.01075335 + 44 ang 3 4 6 0 112.02668934 -0.00852816 + 45 ang 3 4 5 0 111.78731923 0.00146728 + 46 ang 3 4 7 0 109.83146220 -0.01192049 + 47 ang 6 4 5 0 108.09621103 0.01033328 + 48 ang 6 4 7 0 106.86227367 -0.00218638 + 49 ang 5 4 7 0 108.03420150 0.01162641 + 50 ang 1 8 16 0 65.27560135 0.15373990 + 51 ang 9 8 16 0 116.31476237 -0.10726731 + 52 ang 3 12 13 0 115.77046205 -0.00497132 + 53 ang 14 13 12 0 78.56438584 -0.00097033 + 54 ang 13 14 2 0 91.80267518 -0.00884717 + 55 ang 13 14 3 0 73.99729840 0.00662255 + 56 ang 15 16 18 0 118.83613055 0.00881262 + 57 ang 15 16 17 0 119.33016790 0.00662254 + 58 ang 15 16 1 0 94.70612080 -0.01833950 + 59 ang 15 16 2 0 81.06492402 -0.02220899 + 60 ang 15 16 8 0 81.77319650 -0.02132366 + 61 ang 18 16 17 0 119.40138372 0.00634665 + 62 ang 18 16 1 0 96.92652875 -0.01037070 + 63 ang 18 16 2 0 122.12748379 -0.01040489 + 64 ang 18 16 8 0 80.55235461 0.00837631 + 65 ang 17 16 1 0 93.95872809 -0.02250442 + 66 ang 17 16 2 0 82.33530524 -0.01618936 + 67 ang 17 16 8 0 123.02399967 -0.03411474 + 68 ang 2 16 8 0 46.91108728 -0.02016592 + 69 dih 8 1 2 3 177.94368700 -0.24186378 + 70 dih 8 1 2 11 3.43526398 -0.24389220 + 71 dih 8 1 2 14 -89.24266097 -0.23305481 + 72 dih 8 1 2 16 90.13658256 -0.25950274 + 73 dih 10 1 2 3 -4.45241903 0.09151756 + 74 dih 10 1 2 11 181.03915795 0.08948915 + 75 dih 10 1 2 14 88.36123300 0.10032653 + 76 dih 10 1 2 16 267.74047653 0.07387860 + 77 dih 16 1 2 3 87.80710445 0.01763896 + 78 dih 16 1 2 11 -86.70131858 0.01561054 + 79 dih 16 1 2 14 180.62075648 0.02644793 + 80 dih 1 2 3 4 14.18723294 0.04983112 + 81 dih 1 2 3 12 195.19446017 0.05152316 + 82 dih 1 2 3 14 112.88531273 0.02444011 + 83 dih 11 2 3 4 188.99305202 0.05163253 + 84 dih 11 2 3 12 10.00027925 0.05332457 + 85 dih 11 2 3 14 -72.30886819 0.02624153 + 86 dih 14 2 3 4 261.30192021 0.02539100 + 87 dih 14 2 3 12 82.30914744 0.02708304 + 88 dih 16 2 3 4 74.63133769 0.19383486 + 89 dih 16 2 3 12 255.63856492 0.19552690 + 90 dih 16 2 3 14 173.32941748 0.16844385 + 91 dih 2 3 4 6 49.55436047 -0.02967905 + 92 dih 2 3 4 5 171.05838791 -0.02144540 + 93 dih 2 3 4 7 -69.03596342 -0.01395584 + 94 dih 12 3 4 6 228.59076363 -0.03112146 + 95 dih 12 3 4 5 -9.90520894 -0.02288782 + 96 dih 12 3 4 7 110.00043973 -0.01539825 + 97 dih 14 3 4 6 -34.26562315 -0.02895530 + 98 dih 14 3 4 5 87.23840428 -0.02072165 + 99 dih 14 3 4 7 207.14405296 -0.01323209 + 100 dih 2 1 8 16 262.45850145 0.25975290 + 101 dih 10 1 8 16 84.72094628 -0.05720757 + 102 dih 2 3 12 13 -87.38487262 0.00858952 + 103 dih 4 3 12 13 93.62531195 0.01022846 + 104 dih 14 3 12 13 -11.18492192 0.03335683 + 105 dih 12 13 14 2 11.96535549 0.03006533 + 106 dih 12 13 14 3 -4.80838432 0.01421870 + 107 dih 1 2 14 13 193.50085885 -0.05700031 + 108 dih 1 2 14 3 235.83560385 -0.00624211 + 109 dih 3 2 14 13 -42.33474500 -0.05075820 + 110 dih 11 2 14 13 75.14181223 -0.04707286 + 111 dih 11 2 14 3 117.47655724 0.00368534 + 112 dih 16 2 14 13 189.82465504 -0.01256432 + 113 dih 16 2 14 3 232.15940004 0.03819388 + 114 dih 3 12 13 14 14.60263432 -0.04377076 + 115 dih 2 3 14 13 135.55183195 -0.05327632 + 116 dih 4 3 14 13 252.34389762 -0.05041447 + 117 dih 4 3 14 2 116.79206567 0.00286185 + 118 dih 12 3 14 13 11.82969939 -0.03282198 + 119 dih 12 3 14 2 236.27786744 0.02045433 + 120 dih 2 1 16 15 57.30478572 -0.01391054 + 121 dih 2 1 16 18 177.13928915 -0.01171053 + 122 dih 2 1 16 17 -62.58750183 -0.01236378 + 123 dih 2 1 16 8 121.03221245 -0.03764543 + 124 dih 8 1 16 15 -63.72742673 0.02373488 + 125 dih 8 1 16 18 56.10707670 0.02593489 + 126 dih 8 1 16 17 176.38028572 0.02528165 + 127 dih 8 1 16 2 238.96778755 0.03764543 + 128 dih 10 1 16 15 179.51669242 -0.00659650 + 129 dih 10 1 16 18 -60.64880415 -0.00439649 + 130 dih 10 1 16 17 59.62440487 -0.00504974 + 131 dih 10 1 16 2 122.21190670 0.00731404 + 132 dih 10 1 16 8 243.24411915 -0.03033139 + 133 dih 1 2 16 15 238.10541316 -0.00617935 + 134 dih 1 2 16 18 -3.35386136 -0.01367137 + 135 dih 1 2 16 17 116.67331524 -0.02009434 + 136 dih 1 2 16 8 -34.83368983 -0.01328331 + 137 dih 3 2 16 15 116.01038725 -0.04813351 + 138 dih 3 2 16 18 234.55111272 -0.05562553 + 139 dih 3 2 16 17 -5.42171068 -0.06204849 + 140 dih 3 2 16 1 237.90497408 -0.04195416 + 141 dih 3 2 16 8 203.07128426 -0.05523747 + 142 dih 11 2 16 15 -4.80976263 0.03798104 + 143 dih 11 2 16 18 113.73096284 0.03048901 + 144 dih 11 2 16 17 233.75813945 0.02406605 + 145 dih 11 2 16 1 117.08482421 0.04416039 + 146 dih 11 2 16 8 82.25113438 0.03087707 + 147 dih 14 2 16 15 242.09224399 -0.03298346 + 148 dih 14 2 16 18 0.63296946 -0.04047549 + 149 dih 14 2 16 17 120.66014606 -0.04689845 + 150 dih 14 2 16 1 3.98683083 -0.02680411 + 151 dih 14 2 16 8 -30.84685900 -0.04008743 + 152 dih 1 8 16 15 115.44909864 0.01398760 + 153 dih 1 8 16 18 236.65268009 0.02635619 + 154 dih 1 8 16 17 -4.30808236 0.03293113 + 155 dih 1 8 16 2 30.01715318 0.02386840 + 156 dih 9 8 16 15 -66.40189050 -0.09852397 + 157 dih 9 8 16 18 54.80169095 -0.08615538 + 158 dih 9 8 16 17 173.84092850 -0.07958045 + 159 dih 9 8 16 1 178.14901086 -0.11251157 + 160 dih 9 8 16 2 208.16616404 -0.08864317 + +---------------------------------------------------------------------- +Geometry Convergence after Step 9 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48068492 Hartree +energy change 0.00000991 0.00018000 T +constrained gradient max 0.01486410 0.00100000 F +constrained gradient rms 0.00517239 0.00066667 F +gradient max 0.01486410 +gradient rms 0.00517239 +cart. step max 0.05283151 0.01000000 F +cart. step rms 0.01991078 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89648393 -0.50396458 -0.07890360 + 2 C 1.68295915 -0.80663738 0.45520970 + 3 C 0.96122121 -0.01449368 1.44690627 + 4 C 1.42385588 1.46399440 1.69917224 + 5 F 0.55270906 2.13436956 2.47164908 + 6 F 1.58036010 2.15858979 0.53301534 + 7 F 2.64435626 1.46591439 2.33134373 + 8 C 3.54676458 -1.38765070 -0.98029472 + 9 N 4.09092863 -2.06460026 -1.74919557 + 10 H 3.41949108 0.41920578 0.15488668 + 11 H 1.20374183 -1.75354120 0.22057446 + 12 O 0.02955776 -0.46046144 2.10382105 + 13 I -2.74341607 -0.24287135 0.80982163 + 14 I -1.11700661 0.29414232 -1.29060521 + 15 H 3.96123475 -2.67335739 1.65757172 + 16 C 4.41675152 -1.70079547 1.79457834 + 17 H 4.06464287 -1.05583033 2.59009557 + 18 H 5.37426460 -1.50037423 1.32979584 + +Total System Charge 0.00000 + + *** GOStep10 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004350 0.009744 -0.013413 + 2 C 0.005796 -0.001296 0.002418 + 3 C -0.002785 -0.002040 0.002247 + 4 C 0.000395 0.002084 -0.000821 + 5 F 0.002930 -0.001154 -0.002277 + 6 F 0.000271 -0.003138 0.004550 + 7 F -0.004802 0.000131 -0.003919 + 8 C 0.006400 -0.015784 -0.001247 + 9 N -0.007950 0.013013 0.012162 + 10 H 0.001339 -0.001296 0.003235 + 11 H -0.001036 0.001076 -0.000881 + 12 O -0.005981 0.001383 -0.007021 + 13 I 0.011481 -0.000100 0.002077 + 14 I 0.003214 -0.002214 0.006393 + 15 H 0.001308 0.000452 0.001339 + 16 C -0.006024 0.000587 -0.005684 + 17 H 0.000683 -0.001038 -0.000002 + 18 H -0.000889 -0.000411 0.000844 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.29993E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.02999 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35997435 -0.00277925 + 2 bnd 2 3 0 0 1.46008883 0.00167148 + 3 bnd 3 4 0 0 1.56958464 -0.00241829 + 4 bnd 4 6 0 0 1.36633753 -0.00331234 + 5 bnd 4 5 0 0 1.34351037 0.00087994 + 6 bnd 4 7 0 0 1.37450560 -0.00684918 + 7 bnd 1 8 0 0 1.41995494 -0.01323360 + 8 bnd 8 9 0 0 1.15999299 -0.02552474 + 9 bnd 1 10 0 0 1.08647958 -0.00079469 + 10 bnd 2 11 0 0 1.08688995 -0.00010072 + 11 bnd 3 12 0 0 1.22410010 0.00567016 + 12 bnd 13 14 0 0 2.71023695 -0.01871568 + 13 bnd 15 16 0 0 1.08265554 -0.00116876 + 14 bnd 16 18 0 0 1.08306175 -0.00155183 + 15 bnd 16 17 0 0 1.08296270 -0.00140064 + 16 bnd 2 14 0 0 3.47841830 -0.04667872 + 17 bnd 12 13 0 0 3.06776202 -0.10881575 + 18 bnd 3 14 0 0 3.45083412 -0.04391606 + 19 bnd 1 16 0 0 2.69324196 -0.04942478 + 20 bnd 2 16 0 0 3.17286113 -0.08636834 + 21 bnd 8 16 0 0 2.92486878 -0.05627829 + 22 ang 2 1 8 0 121.29529006 -0.02313166 + 23 ang 2 1 10 0 122.28529954 0.01680452 + 24 ang 2 1 16 0 97.56152393 -0.01972280 + 25 ang 8 1 10 0 116.41932515 0.02536763 + 26 ang 8 1 16 0 84.63631641 -0.00294094 + 27 ang 10 1 16 0 87.48830114 -0.05847123 + 28 ang 1 2 3 0 125.95042004 -0.00847002 + 29 ang 1 2 11 0 120.16803597 0.00341418 + 30 ang 1 2 14 0 116.79030762 -0.04880552 + 31 ang 1 2 16 0 57.29415215 0.01106357 + 32 ang 3 2 11 0 113.66168610 0.00461611 + 33 ang 3 2 14 0 76.77971832 -0.00064766 + 34 ang 3 2 16 0 106.98289880 -0.06296877 + 35 ang 11 2 14 0 79.18974553 0.05920546 + 36 ang 11 2 16 0 103.03251723 0.04870710 + 37 ang 14 2 16 0 174.05021839 -0.05637756 + 38 ang 2 3 4 0 118.32731169 -0.00818030 + 39 ang 2 3 12 0 122.89211703 0.00052663 + 40 ang 2 3 14 0 78.89612698 -0.00261417 + 41 ang 4 3 12 0 118.76779252 0.00750405 + 42 ang 4 3 14 0 102.75375529 -0.01417493 + 43 ang 12 3 14 0 89.99653506 -0.00338829 + 44 ang 3 4 6 0 112.05184358 -0.01401347 + 45 ang 3 4 5 0 111.79606286 0.00082078 + 46 ang 3 4 7 0 109.69180697 0.00108967 + 47 ang 6 4 5 0 108.14015304 0.00821124 + 48 ang 6 4 7 0 106.86538003 -0.00350741 + 49 ang 5 4 7 0 108.09659038 0.00784135 + 50 ang 1 8 16 0 66.45920864 -0.00015097 + 51 ang 9 8 16 0 115.26735329 0.02054523 + 52 ang 3 12 13 0 115.83376686 -0.00983575 + 53 ang 14 13 12 0 78.37638798 0.00949675 + 54 ang 13 14 2 0 91.79805871 0.00239274 + 55 ang 13 14 3 0 74.26930516 -0.01690534 + 56 ang 15 16 18 0 118.94010660 -0.00785141 + 57 ang 15 16 17 0 119.41658229 -0.01139860 + 58 ang 15 16 1 0 94.22469765 0.04035864 + 59 ang 15 16 2 0 80.63173261 0.03284525 + 60 ang 15 16 8 0 81.42937823 0.02258184 + 61 ang 18 16 17 0 119.50309825 -0.00737262 + 62 ang 18 16 1 0 96.79339343 0.00136598 + 63 ang 18 16 2 0 121.89981750 0.01005278 + 64 ang 18 16 8 0 80.56217273 0.01151593 + 65 ang 17 16 1 0 93.60066363 0.02079794 + 66 ang 17 16 2 0 82.07424200 0.01547731 + 67 ang 17 16 8 0 122.44109626 0.02506339 + 68 ang 2 16 8 0 46.61162907 0.00315035 + 69 dih 8 1 2 3 176.18613609 -0.10177587 + 70 dih 8 1 2 11 1.92816993 -0.09597338 + 71 dih 8 1 2 14 -90.96473669 -0.13998728 + 72 dih 8 1 2 16 88.30046011 -0.02356051 + 73 dih 10 1 2 3 -3.92391340 -0.00015903 + 74 dih 10 1 2 11 181.81812044 0.00564346 + 75 dih 10 1 2 14 88.92521382 -0.03837044 + 76 dih 10 1 2 16 268.19041062 0.07805633 + 77 dih 16 1 2 3 87.88567599 -0.07821536 + 78 dih 16 1 2 11 -86.37229018 -0.07241287 + 79 dih 16 1 2 14 180.73480320 -0.11642678 + 80 dih 1 2 3 4 15.06189789 -0.04419681 + 81 dih 1 2 3 12 196.37969368 -0.06661087 + 82 dih 1 2 3 14 113.67613113 -0.06021027 + 83 dih 11 2 3 4 189.64293563 -0.04976810 + 84 dih 11 2 3 12 10.96073143 -0.07218216 + 85 dih 11 2 3 14 -71.74283113 -0.06578156 + 86 dih 14 2 3 4 261.38576676 0.01601346 + 87 dih 14 2 3 12 82.70356255 -0.00640060 + 88 dih 16 2 3 4 76.61079362 -0.06960418 + 89 dih 16 2 3 12 257.92858941 -0.09201824 + 90 dih 16 2 3 14 175.22502686 -0.08561764 + 91 dih 2 3 4 6 48.68166638 0.08767916 + 92 dih 2 3 4 5 170.26698109 0.08887013 + 93 dih 2 3 4 7 -69.83669880 0.10025390 + 94 dih 12 3 4 6 227.41932717 0.10876659 + 95 dih 12 3 4 5 -10.99535812 0.10995756 + 96 dih 12 3 4 7 108.90096199 0.12134133 + 97 dih 14 3 4 6 -35.44621287 0.09884480 + 98 dih 14 3 4 5 86.13910185 0.10003577 + 99 dih 14 3 4 7 206.03542195 0.11141954 + 100 dih 2 1 8 16 264.39902321 0.02870315 + 101 dih 10 1 8 16 84.50290852 -0.06741951 + 102 dih 2 3 12 13 -87.12985142 -0.05323151 + 103 dih 4 3 12 13 94.19346851 -0.07618087 + 104 dih 14 3 12 13 -10.39126485 -0.05901043 + 105 dih 12 13 14 2 12.60014362 -0.04428579 + 106 dih 12 13 14 3 -4.46049552 -0.02638600 + 107 dih 1 2 14 13 192.87139454 0.07041440 + 108 dih 1 2 14 3 236.15378604 0.00856852 + 109 dih 3 2 14 13 -43.28239150 0.06184588 + 110 dih 11 2 14 13 74.39978745 0.05104987 + 111 dih 11 2 14 3 117.68217895 -0.01079601 + 112 dih 16 2 14 13 186.89581023 0.31665463 + 113 dih 16 2 14 3 230.17820173 0.25480875 + 114 dih 3 12 13 14 13.56009258 0.07668815 + 115 dih 2 3 14 13 134.60857793 0.06232534 + 116 dih 4 3 14 13 251.44015361 0.05529298 + 117 dih 4 3 14 2 116.83157568 -0.00703237 + 118 dih 12 3 14 13 11.00586428 0.06033675 + 119 dih 12 3 14 2 236.39728635 -0.00198859 + 120 dih 2 1 16 15 57.21277952 -0.00016783 + 121 dih 2 1 16 18 177.04381136 0.00187179 + 122 dih 2 1 16 17 -62.66268513 -0.00074291 + 123 dih 2 1 16 8 120.92040666 -0.02745953 + 124 dih 8 1 16 15 -63.70762713 0.02729169 + 125 dih 8 1 16 18 56.12340470 0.02933132 + 126 dih 8 1 16 17 176.41690822 0.02671662 + 127 dih 8 1 16 2 239.07959334 0.02745953 + 128 dih 10 1 16 15 179.45611869 0.00025923 + 129 dih 10 1 16 18 -60.71284947 0.00229886 + 130 dih 10 1 16 17 59.58065405 -0.00031584 + 131 dih 10 1 16 2 122.24333917 0.00042707 + 132 dih 10 1 16 8 243.16374583 -0.02703246 + 133 dih 1 2 16 15 238.18302051 -0.01414538 + 134 dih 1 2 16 18 -3.45819295 0.00192573 + 135 dih 1 2 16 17 116.47675325 0.00648916 + 136 dih 1 2 16 8 -34.79157862 -0.01357601 + 137 dih 3 2 16 15 115.94726953 -0.04818337 + 138 dih 3 2 16 18 234.30605607 -0.03211226 + 139 dih 3 2 16 17 -5.75899773 -0.02754883 + 140 dih 3 2 16 1 237.76424902 -0.03403799 + 141 dih 3 2 16 8 202.97267040 -0.04761400 + 142 dih 11 2 16 15 -4.14673384 -0.04620883 + 143 dih 11 2 16 18 114.21205270 -0.03013772 + 144 dih 11 2 16 17 234.14699890 -0.02557429 + 145 dih 11 2 16 1 117.67024565 -0.03206345 + 146 dih 11 2 16 8 82.87866703 -0.04563946 + 147 dih 14 2 16 15 244.52369501 -0.31562401 + 148 dih 14 2 16 18 2.88248155 -0.29955290 + 149 dih 14 2 16 17 122.81742775 -0.29498947 + 150 dih 14 2 16 1 6.34067450 -0.30147863 + 151 dih 14 2 16 8 -28.45090412 -0.31505464 + 152 dih 1 8 16 15 115.28335444 0.04221220 + 153 dih 1 8 16 18 236.69122990 0.02655871 + 154 dih 1 8 16 17 -4.23837639 0.03122872 + 155 dih 1 8 16 2 30.10537454 0.01836819 + 156 dih 9 8 16 15 -67.15781998 -0.05414661 + 157 dih 9 8 16 18 54.25005547 -0.06980010 + 158 dih 9 8 16 17 173.32044918 -0.06513009 + 159 dih 9 8 16 1 177.55882557 -0.09635881 + 160 dih 9 8 16 2 207.66420011 -0.07799062 + Oscillation detected, halving the step + Persistent oscillations may indicate discontinuity in the atomic forces. + +---------------------------------------------------------------------- +Geometry Convergence after Step 10 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48054778 Hartree +energy change 0.00013714 0.00018000 T +constrained gradient max 0.01578751 0.00100000 F +constrained gradient rms 0.00524460 0.00066667 F +gradient max 0.01578751 +gradient rms 0.00524460 +cart. step max 0.02610109 0.01000000 F +cart. step rms 0.00960326 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89518077 -0.51488681 -0.06886111 + 2 C 1.67932512 -0.81434414 0.46458235 + 3 C 0.95573813 -0.01926047 1.45115778 + 4 C 1.42455210 1.45674121 1.70678592 + 5 F 0.55589883 2.12907348 2.48051437 + 6 F 1.58382218 2.15296759 0.54168646 + 7 F 2.64522464 1.45300230 2.33903700 + 8 C 3.53795209 -1.39561489 -0.97899285 + 9 N 4.07835233 -2.06776932 -1.75504677 + 10 H 3.41668677 0.41057052 0.15889100 + 11 H 1.19999846 -1.76137872 0.23060680 + 12 O 0.01596771 -0.45955717 2.10107361 + 13 I -2.74168285 -0.21677026 0.79066807 + 14 I -1.09924437 0.28810542 -1.30491595 + 15 H 3.97306935 -2.66254949 1.65887846 + 16 C 4.42105440 -1.68506795 1.78575180 + 17 H 4.07191724 -1.04007618 2.58259222 + 18 H 5.37508767 -1.48154690 1.31503338 + +Total System Charge 0.00000 + + *** GOStep11 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003940 0.009767 -0.013077 + 2 C 0.005241 -0.000884 0.002500 + 3 C -0.002788 -0.002002 0.001729 + 4 C 0.000519 0.002106 -0.000757 + 5 F 0.002736 -0.001148 -0.002147 + 6 F 0.000263 -0.003097 0.004331 + 7 F -0.004661 0.000084 -0.003870 + 8 C 0.005565 -0.015513 -0.001238 + 9 N -0.007286 0.012547 0.011654 + 10 H 0.001222 -0.001148 0.003161 + 11 H -0.000903 0.000982 -0.000857 + 12 O -0.006241 0.001365 -0.006990 + 13 I 0.011667 -0.000202 0.002174 + 14 I 0.003234 -0.002222 0.006553 + 15 H 0.001282 0.000426 0.001304 + 16 C -0.005735 0.000350 -0.005321 + 17 H 0.000667 -0.001003 0.000009 + 18 H -0.000843 -0.000409 0.000841 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.10909E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.01091 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36108103 -0.00478481 + 2 bnd 2 3 0 0 1.45913236 0.00319055 + 3 bnd 3 4 0 0 1.56962201 -0.00215335 + 4 bnd 4 6 0 0 1.36658512 -0.00414068 + 5 bnd 4 5 0 0 1.34359402 0.00036368 + 6 bnd 4 7 0 0 1.37469882 -0.00755550 + 7 bnd 1 8 0 0 1.42027346 -0.01410805 + 8 bnd 8 9 0 0 1.16020846 -0.02822919 + 9 bnd 1 10 0 0 1.08642110 -0.00106844 + 10 bnd 2 11 0 0 1.08690988 -0.00021302 + 11 bnd 3 12 0 0 1.22450815 0.00513397 + 12 bnd 13 14 0 0 2.70997713 -0.01835571 + 13 bnd 15 16 0 0 1.08270846 -0.00154275 + 14 bnd 16 18 0 0 1.08313256 -0.00187817 + 15 bnd 16 17 0 0 1.08298928 -0.00169384 + 16 bnd 2 14 0 0 3.47375411 -0.04331028 + 17 bnd 12 13 0 0 3.06280015 -0.10125817 + 18 bnd 3 14 0 0 3.45157490 -0.04063589 + 19 bnd 1 16 0 0 2.67155447 -0.02161280 + 20 bnd 2 16 0 0 3.16555336 -0.08041745 + 21 bnd 8 16 0 0 2.91675603 -0.05240505 + 22 ang 2 1 8 0 121.26512160 -0.01898025 + 23 ang 2 1 10 0 122.28017569 0.01839816 + 24 ang 2 1 16 0 98.15007854 -0.02855867 + 25 ang 8 1 10 0 116.44448221 0.02448459 + 26 ang 8 1 16 0 85.10975324 -0.01144489 + 27 ang 10 1 16 0 87.33027156 -0.06278055 + 28 ang 1 2 3 0 126.02232397 -0.00736967 + 29 ang 1 2 11 0 120.08453850 0.00325204 + 30 ang 1 2 14 0 116.42724186 -0.04248638 + 31 ang 1 2 16 0 56.65977844 0.01976429 + 32 ang 3 2 11 0 113.68045176 0.00349313 + 33 ang 3 2 14 0 76.98688081 -0.00069547 + 34 ang 3 2 16 0 107.28936661 -0.06933803 + 35 ang 11 2 14 0 79.28779424 0.05434000 + 36 ang 11 2 16 0 103.42279242 0.04578711 + 37 ang 14 2 16 0 173.06151935 -0.04148347 + 38 ang 2 3 4 0 118.32034206 -0.00520508 + 39 ang 2 3 12 0 122.92381820 -0.00202146 + 40 ang 2 3 14 0 78.68967485 -0.00258610 + 41 ang 4 3 12 0 118.74496117 0.00706630 + 42 ang 4 3 14 0 102.95172471 -0.01494999 + 43 ang 12 3 14 0 89.93677771 -0.00434430 + 44 ang 3 4 6 0 112.02672899 -0.01272976 + 45 ang 3 4 5 0 111.79189524 0.00143017 + 46 ang 3 4 7 0 109.72823602 0.00232792 + 47 ang 6 4 5 0 108.14207751 0.00678044 + 48 ang 6 4 7 0 106.85844849 -0.00367285 + 49 ang 5 4 7 0 108.09456414 0.00613760 + 50 ang 1 8 16 0 65.86706503 0.00898627 + 51 ang 9 8 16 0 115.81811930 0.01529567 + 52 ang 3 12 13 0 115.81197721 -0.00885592 + 53 ang 14 13 12 0 78.45877415 0.00838167 + 54 ang 13 14 2 0 91.81950246 0.00290581 + 55 ang 13 14 3 0 74.14423543 -0.01558590 + 56 ang 15 16 18 0 118.89194883 -0.00711217 + 57 ang 15 16 17 0 119.37432665 -0.01060384 + 58 ang 15 16 1 0 94.46059734 0.03744891 + 59 ang 15 16 2 0 80.85442070 0.02829845 + 60 ang 15 16 8 0 81.56103863 0.02278118 + 61 ang 18 16 17 0 119.45979104 -0.00707971 + 62 ang 18 16 1 0 96.83904411 0.00171824 + 63 ang 18 16 2 0 121.99310376 0.01044604 + 64 ang 18 16 8 0 80.56631754 0.00992682 + 65 ang 17 16 1 0 93.77194106 0.01906008 + 66 ang 17 16 2 0 82.18617204 0.01561910 + 67 ang 17 16 8 0 122.73281440 0.02244559 + 68 ang 2 16 8 0 46.75373059 0.00290214 + 69 dih 8 1 2 3 177.00206665 -0.12021468 + 70 dih 8 1 2 11 2.64944535 -0.11179692 + 71 dih 8 1 2 14 -90.10399495 -0.15364501 + 72 dih 8 1 2 16 89.20970551 -0.03822288 + 73 dih 10 1 2 3 -4.20253138 0.00638794 + 74 dih 10 1 2 11 181.44484732 0.01480570 + 75 dih 10 1 2 14 88.69140703 -0.02704239 + 76 dih 10 1 2 16 268.00510749 0.08837974 + 77 dih 16 1 2 3 87.79236114 -0.08199180 + 78 dih 16 1 2 11 -86.56026016 -0.07357404 + 79 dih 16 1 2 14 180.68629954 -0.11542213 + 80 dih 1 2 3 4 14.63954317 -0.03519437 + 81 dih 1 2 3 12 195.85573276 -0.05920216 + 82 dih 1 2 3 14 113.37438745 -0.05250426 + 83 dih 11 2 3 4 189.30458810 -0.04323123 + 84 dih 11 2 3 12 10.52077769 -0.06723903 + 85 dih 11 2 3 14 -71.96056762 -0.06054112 + 86 dih 14 2 3 4 261.26515572 0.01730989 + 87 dih 14 2 3 12 82.48134530 -0.00669790 + 88 dih 16 2 3 4 75.60253351 -0.05400429 + 89 dih 16 2 3 12 256.81872310 -0.07801208 + 90 dih 16 2 3 14 174.33737780 -0.07131418 + 91 dih 2 3 4 6 49.07653308 0.08397291 + 92 dih 2 3 4 5 170.64330121 0.08465618 + 93 dih 2 3 4 7 -69.44129150 0.09515009 + 94 dih 12 3 4 6 227.91219472 0.10656905 + 95 dih 12 3 4 5 -10.52103714 0.10725233 + 96 dih 12 3 4 7 109.39437014 0.11774623 + 97 dih 14 3 4 6 -34.91547228 0.09492141 + 98 dih 14 3 4 5 86.65129586 0.09560469 + 99 dih 14 3 4 7 206.56670314 0.10609859 + 100 dih 2 1 8 16 263.42468689 0.04379850 + 101 dih 10 1 8 16 84.56211552 -0.07640654 + 102 dih 2 3 12 13 -87.25001568 -0.05245495 + 103 dih 4 3 12 13 93.97108498 -0.07701738 + 104 dih 14 3 12 13 -10.80408019 -0.05835087 + 105 dih 12 13 14 2 12.26691461 -0.04294164 + 106 dih 12 13 14 3 -4.64035741 -0.02601293 + 107 dih 1 2 14 13 193.21897897 0.06623697 + 108 dih 1 2 14 3 236.00103080 0.00749241 + 109 dih 3 2 14 13 -42.78205183 0.05874456 + 110 dih 11 2 14 13 74.81513218 0.04808318 + 111 dih 11 2 14 3 117.59718401 -0.01066138 + 112 dih 16 2 14 13 188.46751699 0.31867444 + 113 dih 16 2 14 3 231.24956882 0.25992989 + 114 dih 3 12 13 14 14.10353726 0.07599701 + 115 dih 2 3 14 13 135.11227288 0.05934208 + 116 dih 4 3 14 13 251.88342384 0.05551099 + 117 dih 4 3 14 2 116.77115096 -0.00383108 + 118 dih 12 3 14 13 11.43536232 0.05973507 + 119 dih 12 3 14 2 236.32308944 0.00039300 + 120 dih 2 1 16 15 57.28745165 -0.00505192 + 121 dih 2 1 16 18 177.11930561 -0.00287249 + 122 dih 2 1 16 17 -62.59450411 -0.00550719 + 123 dih 2 1 16 8 120.92773482 -0.02667039 + 124 dih 8 1 16 15 -63.64028316 0.02161847 + 125 dih 8 1 16 18 56.19157080 0.02379790 + 126 dih 8 1 16 17 176.47776108 0.02116320 + 127 dih 8 1 16 2 239.07226518 0.02667039 + 128 dih 10 1 16 15 179.52407929 -0.00499847 + 129 dih 10 1 16 18 -60.64406675 -0.00281904 + 130 dih 10 1 16 17 59.64212353 -0.00545374 + 131 dih 10 1 16 2 122.23662763 0.00005345 + 132 dih 10 1 16 8 243.16436245 -0.02661694 + 133 dih 1 2 16 15 238.17306460 -0.01760255 + 134 dih 1 2 16 18 -3.37295622 -0.00372404 + 135 dih 1 2 16 17 116.60050558 0.00140457 + 136 dih 1 2 16 8 -34.84449896 -0.01262663 + 137 dih 3 2 16 15 115.99884737 -0.05697002 + 138 dih 3 2 16 18 234.45282655 -0.04309151 + 139 dih 3 2 16 17 -5.57371166 -0.03796290 + 140 dih 3 2 16 1 237.82578277 -0.03936747 + 141 dih 3 2 16 8 202.98128381 -0.05199410 + 142 dih 11 2 16 15 -4.44798509 -0.04802974 + 143 dih 11 2 16 18 114.00599409 -0.03415123 + 144 dih 11 2 16 17 233.97945588 -0.02902262 + 145 dih 11 2 16 1 117.37895031 -0.03042719 + 146 dih 11 2 16 8 82.53445135 -0.04305382 + 147 dih 14 2 16 15 243.26709580 -0.32465829 + 148 dih 14 2 16 18 1.72107498 -0.31077979 + 149 dih 14 2 16 17 121.69453677 -0.30565117 + 150 dih 14 2 16 1 5.09403120 -0.30705574 + 151 dih 14 2 16 8 -29.75046776 -0.31968237 + 152 dih 1 8 16 15 115.43300094 0.03590603 + 153 dih 1 8 16 18 236.75150483 0.02128678 + 154 dih 1 8 16 17 -4.17915718 0.02459252 + 155 dih 1 8 16 2 30.08169170 0.01837738 + 156 dih 9 8 16 15 -67.21939763 -0.02057198 + 157 dih 9 8 16 18 54.09910626 -0.03519122 + 158 dih 9 8 16 17 173.16844425 -0.03188549 + 159 dih 9 8 16 1 177.34760143 -0.05647801 + 160 dih 9 8 16 2 207.42929314 -0.03810063 + +---------------------------------------------------------------------- +Geometry Convergence after Step 11 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48060949 Hartree +energy change -0.00006171 0.00018000 T +constrained gradient max 0.01551474 0.00100000 F +constrained gradient rms 0.00510375 0.00066667 F +gradient max 0.01551474 +gradient rms 0.00510375 +cart. step max 0.05116590 0.01000000 F +cart. step rms 0.01860417 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89376977 -0.53461283 -0.05230439 + 2 C 1.67362001 -0.82899250 0.47913018 + 3 C 0.94675213 -0.02989386 1.45800178 + 4 C 1.42602279 1.44128899 1.72229478 + 5 F 0.56277453 2.11515365 2.50076912 + 6 F 1.58814779 2.14323713 0.56068908 + 7 F 2.64761360 1.42757632 2.35302277 + 8 C 3.52379354 -1.41027035 -0.97652376 + 9 N 4.04922647 -2.08167909 -1.76302200 + 10 H 3.41315929 0.39403434 0.16632244 + 11 H 1.19403289 -1.77597758 0.24540650 + 12 O -0.00803653 -0.46068419 2.09357194 + 13 I -2.73620006 -0.16560437 0.75530911 + 14 I -1.06547196 0.27860617 -1.33081050 + 15 H 3.99405141 -2.63872431 1.66288566 + 16 C 4.42721509 -1.65212928 1.76925539 + 17 H 4.08336708 -1.00587171 2.56735268 + 18 H 5.37506272 -1.44381831 1.28809176 + +Total System Charge 0.00000 + + *** GOStep12 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004387 0.009297 -0.013019 + 2 C 0.004891 -0.000433 0.002081 + 3 C -0.002849 -0.001833 0.001291 + 4 C 0.000620 0.001965 -0.000653 + 5 F 0.002718 -0.001088 -0.002093 + 6 F 0.000228 -0.002981 0.004274 + 7 F -0.004681 0.000159 -0.003885 + 8 C 0.006002 -0.015516 -0.002430 + 9 N -0.007704 0.012937 0.012458 + 10 H 0.001276 -0.001156 0.003107 + 11 H -0.000691 0.000825 -0.000780 + 12 O -0.006690 0.001471 -0.007110 + 13 I 0.012067 -0.000431 0.002309 + 14 I 0.003232 -0.002241 0.006927 + 15 H 0.001273 0.000499 0.001270 + 16 C -0.005100 -0.000128 -0.004572 + 17 H 0.000634 -0.000955 -0.000024 + 18 H -0.000838 -0.000393 0.000849 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.15056E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.15056 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36302881 0.00656051 + 2 bnd 2 3 0 0 1.45776717 0.00559593 + 3 bnd 3 4 0 0 1.56969110 -0.00124077 + 4 bnd 4 6 0 0 1.36687363 -0.00107052 + 5 bnd 4 5 0 0 1.34361953 0.00024379 + 6 bnd 4 7 0 0 1.37487815 -0.00269838 + 7 bnd 1 8 0 0 1.42052367 -0.01030358 + 8 bnd 8 9 0 0 1.15993489 -0.01357145 + 9 bnd 1 10 0 0 1.08625446 -0.00127956 + 10 bnd 2 11 0 0 1.08692746 -0.00013021 + 11 bnd 3 12 0 0 1.22521473 0.00541643 + 12 bnd 13 14 0 0 2.70934502 -0.01254886 + 13 bnd 15 16 0 0 1.08273499 -0.00049595 + 14 bnd 16 18 0 0 1.08320221 -0.00060808 + 15 bnd 16 17 0 0 1.08297719 -0.00094013 + 16 bnd 2 14 0 0 3.46486434 -0.04795972 + 17 bnd 12 13 0 0 3.05301421 -0.09903643 + 18 bnd 3 14 0 0 3.45278033 -0.03228496 + 19 bnd 1 16 0 0 2.63028090 -0.21663032 + 20 bnd 2 16 0 0 3.15027984 -0.13580158 + 21 bnd 8 16 0 0 2.90068429 -0.09595264 + 22 ang 2 1 8 0 121.16880760 -0.02839145 + 23 ang 2 1 10 0 122.28910357 0.01155008 + 24 ang 2 1 16 0 99.21329419 0.02749994 + 25 ang 8 1 10 0 116.47936744 0.01705290 + 26 ang 8 1 16 0 85.99213820 0.04165700 + 27 ang 10 1 16 0 86.85165406 -0.06903711 + 28 ang 1 2 3 0 126.14051291 -0.01261167 + 29 ang 1 2 11 0 119.95426831 0.00749740 + 30 ang 1 2 14 0 115.78265307 -0.03801057 + 31 ang 1 2 16 0 55.50385030 -0.03660783 + 32 ang 3 2 11 0 113.70167412 0.00421780 + 33 ang 3 2 14 0 77.37088114 0.00385392 + 34 ang 3 2 16 0 107.70218288 -0.05183815 + 35 ang 11 2 14 0 79.47724493 0.04783532 + 36 ang 11 2 16 0 104.24591694 0.07816856 + 37 ang 14 2 16 0 171.27940310 -0.09306960 + 38 ang 2 3 4 0 118.33222835 -0.00676825 + 39 ang 2 3 12 0 122.96692503 0.00439945 + 40 ang 2 3 14 0 78.29945700 -0.00737061 + 41 ang 4 3 12 0 118.69411738 0.00221795 + 42 ang 4 3 14 0 103.30847707 -0.00111392 + 43 ang 12 3 14 0 89.78513989 -0.00942294 + 44 ang 3 4 6 0 111.98983708 -0.01046764 + 45 ang 3 4 5 0 111.80450634 0.00101959 + 46 ang 3 4 7 0 109.82691994 0.00505108 + 47 ang 6 4 5 0 108.12103971 0.00420642 + 48 ang 6 4 7 0 106.83374164 -0.00273739 + 49 ang 5 4 7 0 108.06262327 0.00302410 + 50 ang 1 8 16 0 64.76434155 -0.04975467 + 51 ang 9 8 16 0 116.90406359 0.05250655 + 52 ang 3 12 13 0 115.78498796 -0.00482260 + 53 ang 14 13 12 0 78.59851961 0.00641688 + 54 ang 13 14 2 0 91.88334991 0.00767829 + 55 ang 13 14 3 0 73.90803240 -0.01549271 + 56 ang 15 16 18 0 118.79440808 -0.00986614 + 57 ang 15 16 17 0 119.28356699 -0.01241101 + 58 ang 15 16 1 0 94.92596604 0.04200832 + 59 ang 15 16 2 0 81.26691740 0.03549002 + 60 ang 15 16 8 0 81.85843043 0.02602055 + 61 ang 18 16 17 0 119.36846329 -0.00844950 + 62 ang 18 16 1 0 96.93906164 0.00372498 + 63 ang 18 16 2 0 122.18764093 0.01291123 + 64 ang 18 16 8 0 80.56173192 0.00656501 + 65 ang 17 16 1 0 94.11297550 0.02644997 + 66 ang 17 16 2 0 82.43533328 0.01925306 + 67 ang 17 16 8 0 123.29497100 0.03524991 + 68 ang 2 16 8 0 47.02519749 0.01106231 + 69 dih 8 1 2 3 178.30135173 -0.03539867 + 70 dih 8 1 2 11 3.82611064 -0.02329045 + 71 dih 8 1 2 14 -88.71225327 -0.06165382 + 72 dih 8 1 2 16 90.88011985 0.05913356 + 73 dih 10 1 2 3 -4.68086805 -0.03207781 + 74 dih 10 1 2 11 180.84389086 -0.01996958 + 75 dih 10 1 2 14 88.30552695 -0.05833296 + 76 dih 10 1 2 16 267.89790007 0.06245443 + 77 dih 16 1 2 3 87.42123187 -0.09453224 + 78 dih 16 1 2 11 -87.05400921 -0.08242401 + 79 dih 16 1 2 14 180.40762688 -0.12078739 + 80 dih 1 2 3 4 13.90972282 -0.04011437 + 81 dih 1 2 3 12 194.86677377 -0.06273983 + 82 dih 1 2 3 14 112.85021499 -0.04383957 + 83 dih 11 2 3 4 188.68283290 -0.05149932 + 84 dih 11 2 3 12 9.63988384 -0.07412477 + 85 dih 11 2 3 14 -72.37667493 -0.05522452 + 86 dih 14 2 3 4 261.05950783 0.00372520 + 87 dih 14 2 3 12 82.01655878 -0.01890026 + 88 dih 16 2 3 4 73.70713150 -0.11679332 + 89 dih 16 2 3 12 254.66418245 -0.13941878 + 90 dih 16 2 3 14 172.64762367 -0.12051852 + 91 dih 2 3 4 6 49.87541320 0.07923036 + 92 dih 2 3 4 5 171.39754017 0.07792893 + 93 dih 2 3 4 7 -68.65304387 0.08607369 + 94 dih 12 3 4 6 228.96005502 0.10047481 + 95 dih 12 3 4 5 -9.51781801 0.09917338 + 96 dih 12 3 4 7 110.43159795 0.10731814 + 97 dih 14 3 4 6 -33.85452702 0.08936262 + 98 dih 14 3 4 5 87.66759995 0.08806119 + 99 dih 14 3 4 7 207.61701591 0.09620595 + 100 dih 2 1 8 16 261.65112926 -0.05407501 + 101 dih 10 1 8 16 84.46751917 -0.05691326 + 102 dih 2 3 12 13 -87.53423948 -0.05017627 + 103 dih 4 3 12 13 93.42610133 -0.07331216 + 104 dih 14 3 12 13 -11.66587841 -0.06699127 + 105 dih 12 13 14 2 11.58003662 -0.05174155 + 106 dih 12 13 14 3 -5.01508513 -0.02942550 + 107 dih 1 2 14 13 193.97272384 0.08651200 + 108 dih 1 2 14 3 235.73803390 0.01181044 + 109 dih 3 2 14 13 -41.76531006 0.07470156 + 110 dih 11 2 14 13 75.66094808 0.06566494 + 111 dih 11 2 14 3 117.42625814 -0.00903661 + 112 dih 16 2 14 13 191.75638710 0.31819681 + 113 dih 16 2 14 3 233.52169717 0.24349525 + 114 dih 3 12 13 14 15.24066131 0.08755955 + 115 dih 2 3 14 13 136.14234010 0.07672640 + 116 dih 4 3 14 13 252.82444945 0.06859123 + 117 dih 4 3 14 2 116.68210935 -0.00813517 + 118 dih 12 3 14 13 12.32946489 0.06812405 + 119 dih 12 3 14 2 236.18712479 -0.00860236 + 120 dih 2 1 16 15 57.36444379 0.00357236 + 121 dih 2 1 16 18 177.19987537 0.00448462 + 122 dih 2 1 16 17 -62.53047490 0.00251706 + 123 dih 2 1 16 8 120.94708469 -0.01436943 + 124 dih 8 1 16 15 -63.58264090 0.01794179 + 125 dih 8 1 16 18 56.25279068 0.01885405 + 126 dih 8 1 16 17 176.52244041 0.01688649 + 127 dih 8 1 16 2 239.05291531 0.01436943 + 128 dih 10 1 16 15 179.57751856 0.00082644 + 129 dih 10 1 16 18 -60.58704986 0.00173870 + 130 dih 10 1 16 17 59.68259987 -0.00022886 + 131 dih 10 1 16 2 122.21307477 -0.00274592 + 132 dih 10 1 16 8 243.16015946 -0.01711535 + 133 dih 1 2 16 15 238.08667173 -0.01123455 + 134 dih 1 2 16 18 -3.28489201 0.00495987 + 135 dih 1 2 16 17 116.78029404 0.01163211 + 136 dih 1 2 16 8 -34.93487720 -0.00905275 + 137 dih 3 2 16 15 115.95778166 -0.03578053 + 138 dih 3 2 16 18 234.58621791 -0.01958611 + 139 dih 3 2 16 17 -5.34859604 -0.01291388 + 140 dih 3 2 16 1 237.87110992 -0.02454598 + 141 dih 3 2 16 8 202.93623272 -0.03359873 + 142 dih 11 2 16 15 -5.13191846 -0.05813299 + 143 dih 11 2 16 18 113.49651779 -0.04193857 + 144 dih 11 2 16 17 233.56170384 -0.03526634 + 145 dih 11 2 16 1 116.78140980 -0.04689844 + 146 dih 11 2 16 8 81.84653260 -0.05595119 + 147 dih 14 2 16 15 240.50827398 -0.30237139 + 148 dih 14 2 16 18 -0.86328977 -0.28617697 + 149 dih 14 2 16 17 119.20189628 -0.27950474 + 150 dih 14 2 16 1 2.42160224 -0.29113684 + 151 dih 14 2 16 8 -32.51327496 -0.30018959 + 152 dih 1 8 16 15 115.66341124 0.03419402 + 153 dih 1 8 16 18 236.79673483 0.01665474 + 154 dih 1 8 16 17 -4.15084667 0.01859608 + 155 dih 1 8 16 2 30.04173938 0.01022106 + 156 dih 9 8 16 15 -66.73071405 -0.01999779 + 157 dih 9 8 16 18 54.40260954 -0.03753707 + 158 dih 9 8 16 17 173.45502804 -0.03559573 + 159 dih 9 8 16 1 177.60587471 -0.05419181 + 160 dih 9 8 16 2 207.64761409 -0.04397075 + +---------------------------------------------------------------------- +Geometry Convergence after Step 12 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48069518 Hartree +energy change -0.00008569 0.00018000 T +constrained gradient max 0.01551421 0.00100000 F +constrained gradient rms 0.00516930 0.00066667 F +gradient max 0.01551421 +gradient rms 0.00516930 +cart. step max 0.04703216 0.01000000 F +cart. step rms 0.02029413 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89652827 -0.56056022 -0.02358171 + 2 C 1.66752922 -0.84639871 0.49919055 + 3 C 0.93598180 -0.03862164 1.46658214 + 4 C 1.42869283 1.42719691 1.73704425 + 5 F 0.56576302 2.10959503 2.50834561 + 6 F 1.60804176 2.12999448 0.57772302 + 7 F 2.64472072 1.40218742 2.37988551 + 8 C 3.50728320 -1.42099147 -0.97554444 + 9 N 4.01545125 -2.08896636 -1.77908632 + 10 H 3.41132255 0.37303204 0.18391046 + 11 H 1.18540925 -1.79206959 0.26522874 + 12 O -0.03494346 -0.45479419 2.08818661 + 13 I -2.73492906 -0.11857221 0.71543009 + 14 I -1.03161287 0.26225744 -1.35748864 + 15 H 4.01796596 -2.61499662 1.66023762 + 16 C 4.43479867 -1.61945214 1.74867112 + 17 H 4.09626694 -0.97396360 2.54980772 + 18 H 5.37463051 -1.40323833 1.25490022 + +Total System Charge 0.00000 + + *** GOStep13 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.005447 0.008064 -0.011214 + 2 C 0.005472 -0.000470 -0.000041 + 3 C -0.004609 -0.001190 0.001225 + 4 C 0.000464 0.001247 -0.000640 + 5 F 0.002869 -0.000984 -0.002134 + 6 F 0.000033 -0.002503 0.003952 + 7 F -0.004193 0.000393 -0.003308 + 8 C 0.001969 -0.009097 0.001290 + 9 N -0.003742 0.007453 0.007153 + 10 H 0.001375 -0.001090 0.002856 + 11 H -0.000573 0.000584 -0.000456 + 12 O -0.006282 0.002014 -0.007190 + 13 I 0.012002 -0.000734 0.002726 + 14 I 0.003296 -0.002183 0.006973 + 15 H 0.000964 0.000467 0.000942 + 16 C -0.003232 -0.001091 -0.002663 + 17 H 0.000338 -0.000592 -0.000085 + 18 H -0.000705 -0.000289 0.000615 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.23889E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23889 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36580860 0.01684074 + 2 bnd 2 3 0 0 1.45722747 0.00160338 + 3 bnd 3 4 0 0 1.56988469 -0.00114937 + 4 bnd 4 6 0 0 1.36752192 -0.00052177 + 5 bnd 4 5 0 0 1.34358507 0.00040556 + 6 bnd 4 7 0 0 1.37571588 -0.00161220 + 7 bnd 1 8 0 0 1.42112510 -0.00727557 + 8 bnd 8 9 0 0 1.16194009 -0.03146920 + 9 bnd 1 10 0 0 1.08612185 -0.00142755 + 10 bnd 2 11 0 0 1.08695502 -0.00034492 + 11 bnd 3 12 0 0 1.22567841 0.00706010 + 12 bnd 13 14 0 0 2.70985412 -0.00961601 + 13 bnd 15 16 0 0 1.08290295 -0.00058359 + 14 bnd 16 18 0 0 1.08343989 -0.00057409 + 15 bnd 16 17 0 0 1.08308774 -0.00127340 + 16 bnd 2 14 0 0 3.45857544 -0.05249255 + 17 bnd 12 13 0 0 3.04752817 -0.09087744 + 18 bnd 3 14 0 0 3.45504454 -0.01963158 + 19 bnd 1 16 0 0 2.57456948 -0.34031144 + 20 bnd 2 16 0 0 3.13314434 -0.17280808 + 21 bnd 8 16 0 0 2.88461816 -0.12885061 + 22 ang 2 1 8 0 121.09135397 -0.03724701 + 23 ang 2 1 10 0 122.22647950 0.00697978 + 24 ang 2 1 16 0 100.84104604 0.06117570 + 25 ang 8 1 10 0 116.40424972 0.01481584 + 26 ang 8 1 16 0 87.43890894 0.07294672 + 27 ang 10 1 16 0 86.49305511 -0.06534825 + 28 ang 1 2 3 0 126.14379771 -0.00985365 + 29 ang 1 2 11 0 119.92155802 0.00639240 + 30 ang 1 2 14 0 115.44758008 -0.04382734 + 31 ang 1 2 16 0 53.80920904 -0.07140825 + 32 ang 3 2 11 0 113.73432837 0.00307511 + 33 ang 3 2 14 0 77.69647293 0.01051858 + 34 ang 3 2 16 0 108.38606892 -0.03116317 + 35 ang 11 2 14 0 79.46593441 0.04103242 + 36 ang 11 2 16 0 105.24401534 0.09573482 + 37 ang 14 2 16 0 169.25407263 -0.13163536 + 38 ang 2 3 4 0 118.31974846 -0.00602299 + 39 ang 2 3 12 0 123.10190278 0.00531636 + 40 ang 2 3 14 0 77.96789383 -0.01310627 + 41 ang 4 3 12 0 118.57328706 0.00048999 + 42 ang 4 3 14 0 103.78275988 0.00277236 + 43 ang 12 3 14 0 89.59796125 -0.01487532 + 44 ang 3 4 6 0 112.02198241 -0.01032576 + 45 ang 3 4 5 0 111.81135771 0.00104381 + 46 ang 3 4 7 0 109.93477081 0.00362444 + 47 ang 6 4 5 0 108.05186378 0.00509297 + 48 ang 6 4 7 0 106.83121305 -0.00352108 + 49 ang 5 4 7 0 107.98059178 0.00421794 + 50 ang 1 8 16 0 63.07816764 -0.08529572 + 51 ang 9 8 16 0 118.22419325 0.09238128 + 52 ang 3 12 13 0 115.84314879 0.00081869 + 53 ang 14 13 12 0 78.64990382 0.00477118 + 54 ang 13 14 2 0 91.99664759 0.00925167 + 55 ang 13 14 3 0 73.76739294 -0.01374053 + 56 ang 15 16 18 0 118.69499374 -0.01245137 + 57 ang 15 16 17 0 119.20830916 -0.01530852 + 58 ang 15 16 1 0 95.27350131 0.04937794 + 59 ang 15 16 2 0 81.62165407 0.04556370 + 60 ang 15 16 8 0 82.08869881 0.02778131 + 61 ang 18 16 17 0 119.29475625 -0.01048259 + 62 ang 18 16 1 0 97.03601668 0.00529143 + 63 ang 18 16 2 0 122.35528204 0.01580005 + 64 ang 18 16 8 0 80.49043232 0.00812489 + 65 ang 17 16 1 0 94.43360933 0.03517950 + 66 ang 17 16 2 0 82.63852813 0.02289858 + 67 ang 17 16 8 0 123.85165503 0.04849118 + 68 ang 2 16 8 0 47.34480522 0.01664112 + 69 dih 8 1 2 3 180.68551015 0.02323240 + 70 dih 8 1 2 11 6.16479901 0.02835874 + 71 dih 8 1 2 14 -86.14288531 0.00228699 + 72 dih 8 1 2 16 93.57492005 0.11586472 + 73 dih 10 1 2 3 -5.58883614 -0.05460268 + 74 dih 10 1 2 11 179.89045272 -0.04947634 + 75 dih 10 1 2 14 87.58276840 -0.07554809 + 76 dih 10 1 2 16 267.30057376 0.03802964 + 77 dih 16 1 2 3 87.11059010 -0.09263232 + 78 dih 16 1 2 11 -87.41012104 -0.08750599 + 79 dih 16 1 2 14 180.28219464 -0.11357773 + 80 dih 1 2 3 4 13.34822356 -0.04432891 + 81 dih 1 2 3 12 194.17933273 -0.07682858 + 82 dih 1 2 3 14 112.66258281 -0.04647357 + 83 dih 11 2 3 4 188.16132679 -0.04903946 + 84 dih 11 2 3 12 8.99243596 -0.08153913 + 85 dih 11 2 3 14 -72.52431396 -0.05118412 + 86 dih 14 2 3 4 260.68564075 0.00214466 + 87 dih 14 2 3 12 81.51674991 -0.03035501 + 88 dih 16 2 3 4 71.49340784 -0.15098421 + 89 dih 16 2 3 12 252.32451700 -0.18348388 + 90 dih 16 2 3 14 170.80776709 -0.15312887 + 91 dih 2 3 4 6 50.26928489 0.07192785 + 92 dih 2 3 4 5 171.72979431 0.07188013 + 93 dih 2 3 4 7 -68.34719436 0.08056388 + 94 dih 12 3 4 6 229.47651146 0.10243792 + 95 dih 12 3 4 5 -9.06297912 0.10239020 + 96 dih 12 3 4 7 110.86003221 0.11107395 + 97 dih 14 3 4 6 -33.32141210 0.08658877 + 98 dih 14 3 4 5 88.13909732 0.08654105 + 99 dih 14 3 4 7 208.06210864 0.09522480 + 100 dih 2 1 8 16 258.87890215 -0.11199022 + 101 dih 10 1 8 16 84.80358533 -0.03726091 + 102 dih 2 3 12 13 -87.62994616 -0.03836580 + 103 dih 4 3 12 13 93.20315794 -0.07157168 + 104 dih 14 3 12 13 -12.31042561 -0.06638019 + 105 dih 12 13 14 2 11.03059537 -0.05253074 + 106 dih 12 13 14 3 -5.28989551 -0.02889233 + 107 dih 1 2 14 13 194.71429820 0.08333568 + 108 dih 1 2 14 3 235.61450178 0.00693688 + 109 dih 3 2 14 13 -40.90020357 0.07639880 + 110 dih 11 2 14 13 76.45958102 0.06673222 + 111 dih 11 2 14 3 117.35978459 -0.00966658 + 112 dih 16 2 14 13 193.49274894 0.27428951 + 113 dih 16 2 14 3 234.39295251 0.19789071 + 114 dih 3 12 13 14 16.09641081 0.08721615 + 115 dih 2 3 14 13 137.03787660 0.07907352 + 116 dih 4 3 14 13 253.59843499 0.07021437 + 117 dih 4 3 14 2 116.56055840 -0.00885915 + 118 dih 12 3 14 13 12.98853698 0.06692640 + 119 dih 12 3 14 2 235.95066038 -0.01214711 + 120 dih 2 1 16 15 57.54745569 0.01414392 + 121 dih 2 1 16 18 177.36492741 0.01454636 + 122 dih 2 1 16 17 -62.36578171 0.01277635 + 123 dih 2 1 16 8 121.18130649 -0.01046279 + 124 dih 8 1 16 15 -63.63385080 0.02460671 + 125 dih 8 1 16 18 56.18362092 0.02500915 + 126 dih 8 1 16 17 176.45291180 0.02323914 + 127 dih 8 1 16 2 238.81869351 0.01046279 + 128 dih 10 1 16 15 179.70439238 0.01113767 + 129 dih 10 1 16 18 -60.47813591 0.01154012 + 130 dih 10 1 16 17 59.79115497 0.00977011 + 131 dih 10 1 16 2 122.15693668 -0.00300625 + 132 dih 10 1 16 8 243.33824317 -0.01346904 + 133 dih 1 2 16 15 238.13875943 -0.00401270 + 134 dih 1 2 16 18 -3.09629195 0.01684316 + 135 dih 1 2 16 17 117.04917774 0.02436409 + 136 dih 1 2 16 8 -34.92670858 -0.00902438 + 137 dih 3 2 16 15 116.33929035 -0.01991278 + 138 dih 3 2 16 18 235.10423897 0.00094308 + 139 dih 3 2 16 17 -4.75029133 0.00846401 + 140 dih 3 2 16 1 238.20053092 -0.01590008 + 141 dih 3 2 16 8 203.27382234 -0.02492447 + 142 dih 11 2 16 15 -5.67949822 -0.06405525 + 143 dih 11 2 16 18 113.08545040 -0.04319939 + 144 dih 11 2 16 17 233.23092009 -0.03567846 + 145 dih 11 2 16 1 116.18174235 -0.06004255 + 146 dih 11 2 16 8 81.25503377 -0.06906693 + 147 dih 14 2 16 15 239.50552353 -0.25198003 + 148 dih 14 2 16 18 -1.72952785 -0.23112416 + 149 dih 14 2 16 17 118.41594185 -0.22360323 + 150 dih 14 2 16 1 1.36676411 -0.24796733 + 151 dih 14 2 16 8 -33.55994447 -0.25699171 + 152 dih 1 8 16 15 115.74251277 0.04307609 + 153 dih 1 8 16 18 236.72614834 0.02214896 + 154 dih 1 8 16 17 -4.25953880 0.02558156 + 155 dih 1 8 16 2 29.87125462 0.00731650 + 156 dih 9 8 16 15 -66.24591307 -0.02005562 + 157 dih 9 8 16 18 54.73772250 -0.04098276 + 158 dih 9 8 16 17 173.75203536 -0.03755016 + 159 dih 9 8 16 1 178.01157416 -0.06313172 + 160 dih 9 8 16 2 207.88282878 -0.05581522 + +---------------------------------------------------------------------- +Geometry Convergence after Step 13 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48109481 Hartree +energy change -0.00039963 0.00018000 F +constrained gradient max 0.01200077 0.00100000 F +constrained gradient rms 0.00407351 0.00066667 F +gradient max 0.01200077 +gradient rms 0.00407351 +cart. step max 0.04203430 0.01000000 F +cart. step rms 0.01917728 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90412699 -0.58767386 0.00880955 + 2 C 1.66356788 -0.86026319 0.52135532 + 3 C 0.92751139 -0.04201746 1.47566093 + 4 C 1.43002744 1.42007999 1.75119385 + 5 F 0.56007575 2.11139863 2.50727144 + 6 F 1.63473562 2.12102594 0.59353195 + 7 F 2.63563948 1.38595182 2.41617800 + 8 C 3.49076819 -1.43089053 -0.97548142 + 9 N 3.97693145 -2.09296849 -1.79826699 + 10 H 3.41374642 0.35182160 0.20127610 + 11 H 1.17662642 -1.80351370 0.28750251 + 12 O -0.05790740 -0.44455401 2.08511322 + 13 I -2.73751557 -0.08939442 0.67339579 + 14 I -1.00105736 0.24494683 -1.38215729 + 15 H 4.03978700 -2.59658069 1.65351001 + 16 C 4.44392691 -1.59435926 1.72755840 + 17 H 4.11237563 -0.94970989 2.53250251 + 18 H 5.37553431 -1.37166106 1.22048865 + +Total System Charge 0.00000 + + *** GOStep14 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.006788 0.006647 -0.009139 + 2 C 0.005645 -0.000575 -0.002262 + 3 C -0.005767 -0.000228 0.000651 + 4 C 0.000156 0.000818 -0.000688 + 5 F 0.002181 -0.000781 -0.001592 + 6 F -0.000161 -0.001557 0.002677 + 7 F -0.002875 0.000406 -0.002029 + 8 C 0.000751 -0.005931 0.000836 + 9 N -0.002251 0.005033 0.005309 + 10 H 0.001455 -0.001109 0.002411 + 11 H -0.000538 0.000431 -0.000164 + 12 O -0.006220 0.002119 -0.006595 + 13 I 0.011296 -0.000955 0.003281 + 14 I 0.003436 -0.002067 0.006640 + 15 H 0.000382 0.000333 0.000351 + 16 C -0.000084 -0.002404 0.000360 + 17 H -0.000123 -0.000077 -0.000249 + 18 H -0.000496 -0.000103 0.000203 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.30917E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30917 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36966967 -0.02804178 + 2 bnd 2 3 0 0 1.45671014 0.00412432 + 3 bnd 3 4 0 0 1.57040431 0.00122872 + 4 bnd 4 6 0 0 1.36872632 0.00005302 + 5 bnd 4 5 0 0 1.34402036 -0.00039230 + 6 bnd 4 7 0 0 1.37726868 0.00050114 + 7 bnd 1 8 0 0 1.42267037 0.00270904 + 8 bnd 8 9 0 0 1.16261690 0.02919936 + 9 bnd 1 10 0 0 1.08600509 0.00129852 + 10 bnd 2 11 0 0 1.08697775 0.00035182 + 11 bnd 3 12 0 0 1.22658793 -0.00885891 + 12 bnd 13 14 0 0 2.71152534 0.00529634 + 13 bnd 15 16 0 0 1.08317128 0.00076648 + 14 bnd 16 18 0 0 1.08379267 0.00053414 + 15 bnd 16 17 0 0 1.08325162 0.00149192 + 16 bnd 2 14 0 0 3.45616508 0.04694575 + 17 bnd 12 13 0 0 3.04948920 0.06247969 + 18 bnd 3 14 0 0 3.45960271 -0.00006163 + 19 bnd 1 16 0 0 2.51763717 0.43918159 + 20 bnd 2 16 0 0 3.11836804 0.19727124 + 21 bnd 8 16 0 0 2.87082877 0.15081752 + 22 ang 2 1 8 0 120.95912389 0.04181454 + 23 ang 2 1 10 0 122.06467880 -0.00019848 + 24 ang 2 1 16 0 102.64484080 -0.08970301 + 25 ang 8 1 10 0 116.22227840 -0.01119016 + 26 ang 8 1 16 0 89.03352484 -0.09936559 + 27 ang 10 1 16 0 86.44078517 0.05470260 + 28 ang 1 2 3 0 126.22913223 0.00830833 + 29 ang 1 2 11 0 119.86407606 -0.00519218 + 30 ang 1 2 14 0 115.37620945 0.04188224 + 31 ang 1 2 16 0 51.97810572 0.10078881 + 32 ang 3 2 11 0 113.70444970 -0.00269367 + 33 ang 3 2 14 0 77.97257913 -0.01651580 + 34 ang 3 2 16 0 109.22925210 0.01323730 + 35 ang 11 2 14 0 79.25869922 -0.03308966 + 36 ang 11 2 16 0 106.16202202 -0.10488475 + 37 ang 14 2 16 0 167.34971504 0.15638899 + 38 ang 2 3 4 0 118.43896054 0.00788115 + 39 ang 2 3 12 0 123.16847099 -0.00662481 + 40 ang 2 3 14 0 77.70822635 0.01733822 + 41 ang 4 3 12 0 118.38804289 -0.00103954 + 42 ang 4 3 14 0 104.24614079 -0.00991553 + 43 ang 12 3 14 0 89.41629337 0.01707221 + 44 ang 3 4 6 0 112.10200877 0.00958610 + 45 ang 3 4 5 0 111.74461478 -0.00365137 + 46 ang 3 4 7 0 109.98368004 -0.00230199 + 47 ang 6 4 5 0 108.01064368 -0.00474001 + 48 ang 6 4 7 0 106.86653258 0.00598280 + 49 ang 5 4 7 0 107.92268103 -0.00477144 + 50 ang 1 8 16 0 61.26438497 0.11512038 + 51 ang 9 8 16 0 119.67476274 -0.12179850 + 52 ang 3 12 13 0 115.95713629 -0.00439163 + 53 ang 14 13 12 0 78.61385095 -0.00289264 + 54 ang 13 14 2 0 92.10805186 -0.00979766 + 55 ang 13 14 3 0 73.77263510 0.00970857 + 56 ang 15 16 18 0 118.61071392 0.01473906 + 57 ang 15 16 17 0 119.15886086 0.01734614 + 58 ang 15 16 1 0 95.45740719 -0.05372600 + 59 ang 15 16 2 0 81.87740358 -0.05112842 + 60 ang 15 16 8 0 82.20906943 -0.03055484 + 61 ang 18 16 17 0 119.24021087 0.01238536 + 62 ang 18 16 1 0 97.13211954 -0.00818134 + 63 ang 18 16 2 0 122.48391449 -0.01963771 + 64 ang 18 16 8 0 80.39658750 -0.00823926 + 65 ang 17 16 1 0 94.71158284 -0.04258333 + 66 ang 17 16 2 0 82.78688183 -0.02738783 + 67 ang 17 16 8 0 124.34293871 -0.05922561 + 68 ang 2 16 8 0 47.65213197 -0.02184831 + 69 dih 8 1 2 3 183.44074402 -0.07508193 + 70 dih 8 1 2 11 8.94972091 -0.08073900 + 71 dih 8 1 2 14 -83.02679818 -0.06367243 + 72 dih 8 1 2 16 96.57050693 -0.16474660 + 73 dih 10 1 2 3 -6.88329732 0.08053637 + 74 dih 10 1 2 11 178.62567957 0.07487929 + 75 dih 10 1 2 14 86.64916048 0.09194587 + 76 dih 10 1 2 16 266.24646559 -0.00912830 + 77 dih 16 1 2 3 86.87023709 0.08966467 + 78 dih 16 1 2 11 -87.62078602 0.08400759 + 79 dih 16 1 2 14 180.40269489 0.10107417 + 80 dih 1 2 3 4 13.07800279 0.04421704 + 81 dih 1 2 3 12 193.86529743 0.07674063 + 82 dih 1 2 3 14 112.77424232 0.04002151 + 83 dih 11 2 3 4 187.86119317 0.04948058 + 84 dih 11 2 3 12 8.64848780 0.08200416 + 85 dih 11 2 3 14 -72.44256730 0.04528504 + 86 dih 14 2 3 4 260.30376047 0.00419554 + 87 dih 14 2 3 12 81.09105511 0.03671912 + 88 dih 16 2 3 4 69.49437064 0.17582179 + 89 dih 16 2 3 12 250.28166528 0.20834538 + 90 dih 16 2 3 14 169.19061017 0.17162625 + 91 dih 2 3 4 6 50.22928250 -0.05769986 + 92 dih 2 3 4 5 171.64570877 -0.05951841 + 93 dih 2 3 4 7 -68.51460829 -0.06977056 + 94 dih 12 3 4 6 229.48018690 -0.08822792 + 95 dih 12 3 4 5 -9.10338683 -0.09004647 + 96 dih 12 3 4 7 110.73629611 -0.10029862 + 97 dih 14 3 4 6 -33.32374167 -0.07413077 + 98 dih 14 3 4 5 88.09268461 -0.07594932 + 99 dih 14 3 4 7 207.93236755 -0.08620147 + 100 dih 2 1 8 16 255.80687237 0.16145326 + 101 dih 10 1 8 16 85.55392326 0.01221588 + 102 dih 2 3 12 13 -87.46248582 0.02112309 + 103 dih 4 3 12 13 93.32443036 0.05436336 + 104 dih 14 3 12 13 -12.59195739 0.05621692 + 105 dih 12 13 14 2 10.76642954 0.04663123 + 106 dih 12 13 14 3 -5.40512540 0.02432281 + 107 dih 1 2 14 13 194.91301777 -0.07197968 + 108 dih 1 2 14 3 235.40623535 -0.00362873 + 109 dih 3 2 14 13 -40.49321758 -0.06835095 + 110 dih 11 2 14 13 76.81578064 -0.05927168 + 111 dih 11 2 14 3 117.30899822 0.00907927 + 112 dih 16 2 14 13 193.46431991 -0.21737022 + 113 dih 16 2 14 3 233.95753749 -0.14901927 + 114 dih 3 12 13 14 16.48241557 -0.07448988 + 115 dih 2 3 14 13 137.48027640 -0.07148147 + 116 dih 4 3 14 13 254.06619575 -0.05900866 + 117 dih 4 3 14 2 116.58591935 0.01247281 + 118 dih 12 3 14 13 13.27306374 -0.05658665 + 119 dih 12 3 14 2 235.79278734 0.01489482 + 120 dih 2 1 16 15 57.81919722 -0.01961634 + 121 dih 2 1 16 18 177.60387689 -0.01939379 + 122 dih 2 1 16 17 -62.11367949 -0.01792382 + 123 dih 2 1 16 8 121.56758140 0.00413697 + 124 dih 8 1 16 15 -63.74838418 -0.02375331 + 125 dih 8 1 16 18 56.03629549 -0.02353076 + 126 dih 8 1 16 17 176.31873911 -0.02206079 + 127 dih 8 1 16 2 238.43241860 -0.00413697 + 128 dih 10 1 16 15 179.90369077 -0.01529698 + 129 dih 10 1 16 18 -60.31162956 -0.01507443 + 130 dih 10 1 16 17 59.97081406 -0.01360446 + 131 dih 10 1 16 2 122.08449355 0.00431936 + 132 dih 10 1 16 8 243.65207495 0.00845633 + 133 dih 1 2 16 15 238.32858487 0.00044452 + 134 dih 1 2 16 18 -2.81888577 -0.02250731 + 135 dih 1 2 16 17 117.38728067 -0.03188686 + 136 dih 1 2 16 8 -34.83520890 0.00716636 + 137 dih 3 2 16 15 116.87353240 0.00769865 + 138 dih 3 2 16 18 235.72606175 -0.01525318 + 139 dih 3 2 16 17 -4.06777181 -0.02463273 + 140 dih 3 2 16 1 238.54494753 0.00725413 + 141 dih 3 2 16 8 203.70973863 0.01442049 + 142 dih 11 2 16 15 -6.10883952 0.06772405 + 143 dih 11 2 16 18 112.74368983 0.04477222 + 144 dih 11 2 16 17 232.94985627 0.03539267 + 145 dih 11 2 16 1 115.56257561 0.06727953 + 146 dih 11 2 16 8 80.72736671 0.07444589 + 147 dih 14 2 16 15 239.99017744 0.19784936 + 148 dih 14 2 16 18 -1.15729320 0.17489753 + 149 dih 14 2 16 17 119.04887324 0.16551799 + 150 dih 14 2 16 1 1.66159258 0.19740484 + 151 dih 14 2 16 8 -33.17361632 0.20457121 + 152 dih 1 8 16 15 115.69526599 -0.04397766 + 153 dih 1 8 16 18 236.58161821 -0.02002352 + 154 dih 1 8 16 17 -4.44481687 -0.02350927 + 155 dih 1 8 16 2 29.60869680 -0.00342583 + 156 dih 9 8 16 15 -65.85196239 0.01526571 + 157 dih 9 8 16 18 55.03438984 0.03921986 + 158 dih 9 8 16 17 174.00795475 0.03573410 + 159 dih 9 8 16 1 178.45277162 0.05924338 + 160 dih 9 8 16 2 208.06146842 0.05581755 + +---------------------------------------------------------------------- +Geometry Convergence after Step 14 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48167208 Hartree +energy change -0.00057727 0.00018000 F +constrained gradient max 0.01129442 0.00100000 F +constrained gradient rms 0.00353165 0.00066667 F +gradient max 0.01129442 +gradient rms 0.00353165 +cart. step max 0.03472760 0.01000000 F +cart. step rms 0.01166585 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91176934 -0.58854232 0.02149293 + 2 C 1.66587353 -0.85444209 0.52708346 + 3 C 0.92788573 -0.03075880 1.47630908 + 4 C 1.42833412 1.43342771 1.74710603 + 5 F 0.54616120 2.13230827 2.48230152 + 6 F 1.65475360 2.12726285 0.58818452 + 7 F 2.62199849 1.40281376 2.43593032 + 8 C 3.49360166 -1.41713247 -0.97981473 + 9 N 3.96989071 -2.08448336 -1.80977578 + 10 H 3.41845726 0.35311577 0.21162828 + 11 H 1.17653406 -1.79665530 0.29380940 + 12 O -0.05431143 -0.43198658 2.09184354 + 13 I -2.75024040 -0.12412202 0.67189316 + 14 I -1.01162681 0.23524463 -1.38045499 + 15 H 4.03658979 -2.61029963 1.64091956 + 16 C 4.45035807 -1.61273785 1.72694393 + 17 H 4.12111258 -0.97087086 2.53535120 + 18 H 5.38175907 -1.39050347 1.21869114 + +Total System Charge 0.00000 + + *** GOStep15 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.006829 0.004184 -0.005613 + 2 C 0.004947 0.000007 -0.002414 + 3 C -0.006933 0.000295 -0.000531 + 4 C -0.000413 -0.000363 -0.000913 + 5 F 0.002048 -0.000446 -0.001337 + 6 F -0.000307 -0.000485 0.001795 + 7 F -0.001762 0.000824 -0.000649 + 8 C -0.003977 0.005480 0.008698 + 9 N 0.003969 -0.005252 -0.005615 + 10 H 0.001182 -0.001010 0.001428 + 11 H -0.000489 0.000307 0.000052 + 12 O -0.005793 0.001936 -0.005505 + 13 I 0.010293 -0.000824 0.003578 + 14 I 0.003580 -0.001975 0.005895 + 15 H 0.000002 0.000034 -0.000051 + 16 C 0.001051 -0.002988 0.001580 + 17 H -0.000363 0.000252 -0.000265 + 18 H -0.000208 0.000027 -0.000133 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.38889E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38889 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37061331 0.03881494 + 2 bnd 2 3 0 0 1.45743248 -0.00661372 + 3 bnd 3 4 0 0 1.57086655 0.00009807 + 4 bnd 4 6 0 0 1.36958828 0.00288457 + 5 bnd 4 5 0 0 1.34431227 0.00001181 + 6 bnd 4 7 0 0 1.37849583 0.00426678 + 7 bnd 1 8 0 0 1.42397596 0.00562965 + 8 bnd 8 9 0 0 1.16663783 -0.01142735 + 9 bnd 1 10 0 0 1.08609579 -0.00105397 + 10 bnd 2 11 0 0 1.08703065 -0.00020934 + 11 bnd 3 12 0 0 1.22661227 0.00819771 + 12 bnd 13 14 0 0 2.71367915 0.00440835 + 13 bnd 15 16 0 0 1.08339000 0.00005081 + 14 bnd 16 18 0 0 1.08407419 0.00065817 + 15 bnd 16 17 0 0 1.08347503 -0.00069826 + 16 bnd 2 14 0 0 3.46339835 -0.03285339 + 17 bnd 12 13 0 0 3.06252717 -0.01721473 + 18 bnd 3 14 0 0 3.46317307 0.02448523 + 19 bnd 1 16 0 0 2.51491449 -0.55265796 + 20 bnd 2 16 0 0 3.12538506 -0.19767888 + 21 bnd 8 16 0 0 2.87753136 -0.15663846 + 22 ang 2 1 8 0 121.19273533 -0.03921962 + 23 ang 2 1 10 0 121.84986836 -0.01287492 + 24 ang 2 1 16 0 103.11820317 0.13673025 + 25 ang 8 1 10 0 115.91148130 -0.00439489 + 26 ang 8 1 16 0 89.42149578 0.13733941 + 27 ang 10 1 16 0 87.07443097 -0.02680844 + 28 ang 1 2 3 0 126.22055708 -0.00563034 + 29 ang 1 2 11 0 119.88061163 0.00398742 + 30 ang 1 2 14 0 116.01029556 -0.02696702 + 31 ang 1 2 16 0 51.59826548 -0.14459029 + 32 ang 3 2 11 0 113.68393012 0.00142324 + 33 ang 3 2 14 0 77.84485487 0.02108828 + 34 ang 3 2 16 0 109.76803628 0.03095565 + 35 ang 11 2 14 0 78.84326230 0.00968335 + 36 ang 11 2 16 0 105.85146949 0.10311637 + 37 ang 14 2 16 0 167.56552461 -0.17673199 + 38 ang 2 3 4 0 118.53776930 -0.00651647 + 39 ang 2 3 12 0 123.19098873 0.01033717 + 40 ang 2 3 14 0 77.86217173 -0.02022341 + 41 ang 4 3 12 0 118.26057188 -0.00397020 + 42 ang 4 3 14 0 104.41991975 0.02378536 + 43 ang 12 3 14 0 89.46292129 -0.01753386 + 44 ang 3 4 6 0 112.27137952 -0.00240814 + 45 ang 3 4 5 0 111.70265539 0.00475954 + 46 ang 3 4 7 0 109.95643783 0.00281224 + 47 ang 6 4 5 0 107.93192558 -0.00012693 + 48 ang 6 4 7 0 106.91357317 -0.00600166 + 49 ang 5 4 7 0 107.84873460 0.00041794 + 50 ang 1 8 16 0 60.91963036 -0.15565800 + 51 ang 9 8 16 0 119.64109509 0.14624694 + 52 ang 3 12 13 0 116.06154343 0.01149027 + 53 ang 14 13 12 0 78.46186803 -0.00077734 + 54 ang 13 14 2 0 92.12568623 0.00880050 + 55 ang 13 14 3 0 74.02422061 -0.00247803 + 56 ang 15 16 18 0 118.66352351 -0.01423789 + 57 ang 15 16 17 0 119.25319102 -0.01509667 + 58 ang 15 16 1 0 95.01902609 0.04351642 + 59 ang 15 16 2 0 81.52707458 0.04582633 + 60 ang 15 16 8 0 82.00512880 0.02590367 + 61 ang 18 16 17 0 119.30432349 -0.01133360 + 62 ang 18 16 1 0 97.13494547 0.01032689 + 63 ang 18 16 2 0 122.39316446 0.01866652 + 64 ang 18 16 8 0 80.25399855 0.00300063 + 65 ang 17 16 1 0 94.51981102 0.04173480 + 66 ang 17 16 2 0 82.64452051 0.02556444 + 67 ang 17 16 8 0 124.09290073 0.06035560 + 68 ang 2 16 8 0 47.63565380 0.02614204 + 69 dih 8 1 2 3 184.79639306 0.18225072 + 70 dih 8 1 2 11 10.47437122 0.18518264 + 71 dih 8 1 2 14 -81.36272074 0.18811874 + 72 dih 8 1 2 16 97.41040879 0.24177914 + 73 dih 10 1 2 3 -7.37951427 -0.10996392 + 74 dih 10 1 2 11 178.29846389 -0.10703200 + 75 dih 10 1 2 14 86.46137193 -0.10409590 + 76 dih 10 1 2 16 265.23450146 -0.05043550 + 77 dih 16 1 2 3 87.38598427 -0.05952843 + 78 dih 16 1 2 11 -86.93603756 -0.05659650 + 79 dih 16 1 2 14 181.22687047 -0.05366041 + 80 dih 1 2 3 4 13.50939353 -0.03692242 + 81 dih 1 2 3 12 194.71971711 -0.05937494 + 82 dih 1 2 3 14 113.47115389 -0.01864118 + 83 dih 11 2 3 4 188.13434026 -0.03958606 + 84 dih 11 2 3 12 9.34466384 -0.06203858 + 85 dih 11 2 3 14 -71.90389937 -0.02130482 + 86 dih 14 2 3 4 260.03823964 -0.01828124 + 87 dih 14 2 3 12 81.24856321 -0.04073376 + 88 dih 16 2 3 4 69.80198368 -0.19474512 + 89 dih 16 2 3 12 251.01230726 -0.21719764 + 90 dih 16 2 3 14 169.76374404 -0.17646388 + 91 dih 2 3 4 6 49.35154923 0.02203722 + 92 dih 2 3 4 5 170.75697188 0.02345110 + 93 dih 2 3 4 7 -69.54149426 0.02924618 + 94 dih 12 3 4 6 228.20163033 0.04306327 + 95 dih 12 3 4 5 -10.39294702 0.04447716 + 96 dih 12 3 4 7 109.30858684 0.05027224 + 97 dih 14 3 4 6 -34.48869331 0.03494118 + 98 dih 14 3 4 5 86.91672934 0.03635507 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177.59596708 0.02474722 + 122 dih 2 1 16 17 -62.09247140 0.02460381 + 123 dih 2 1 16 8 121.96967914 0.01526970 + 124 dih 8 1 16 15 -64.12673760 0.01116540 + 125 dih 8 1 16 18 55.62628795 0.00947751 + 126 dih 8 1 16 17 175.93784947 0.00933411 + 127 dih 8 1 16 2 238.03032086 -0.01526970 + 128 dih 10 1 16 15 179.89114321 0.02062426 + 129 dih 10 1 16 18 -60.35583125 0.01893638 + 130 dih 10 1 16 17 59.95573027 0.01879297 + 131 dih 10 1 16 2 122.04820167 -0.00581084 + 132 dih 10 1 16 8 244.01788081 0.00945886 + 133 dih 1 2 16 15 238.50134248 0.00933149 + 134 dih 1 2 16 18 -2.82532789 0.02891564 + 135 dih 1 2 16 17 117.34390243 0.03803953 + 136 dih 1 2 16 8 -34.62046383 0.00076346 + 137 dih 3 2 16 15 117.41336394 0.02719454 + 138 dih 3 2 16 18 236.08669357 0.04677870 + 139 dih 3 2 16 17 -3.74407611 0.05590259 + 140 dih 3 2 16 1 238.91202146 0.01786306 + 141 dih 3 2 16 8 204.29155763 0.01862652 + 142 dih 11 2 16 15 -5.66358369 -0.05658974 + 143 dih 11 2 16 18 113.00974593 -0.03700559 + 144 dih 11 2 16 17 233.17897626 -0.02788170 + 145 dih 11 2 16 1 115.83507383 -0.06592123 + 146 dih 11 2 16 8 81.21461000 -0.06515776 + 147 dih 14 2 16 15 243.62850485 -0.03976298 + 148 dih 14 2 16 18 2.30183448 -0.02017883 + 149 dih 14 2 16 17 122.47106480 -0.01105494 + 150 dih 14 2 16 1 5.12716237 -0.04909447 + 151 dih 14 2 16 8 -29.49330146 -0.04833100 + 152 dih 1 8 16 15 115.16206640 0.02794639 + 153 dih 1 8 16 18 236.19891781 0.00663959 + 154 dih 1 8 16 17 -4.89180084 0.00786494 + 155 dih 1 8 16 2 29.36466482 -0.00946143 + 156 dih 9 8 16 15 -65.38519875 0.00959255 + 157 dih 9 8 16 18 55.65165266 -0.01171425 + 158 dih 9 8 16 17 174.56093401 -0.01048890 + 159 dih 9 8 16 1 179.45273485 -0.01835384 + 160 dih 9 8 16 2 208.81739967 -0.02781527 + +---------------------------------------------------------------------- +Geometry Convergence after Step 15 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48195644 Hartree +energy change -0.00028436 0.00018000 F +constrained gradient max 0.01029119 0.00100000 F +constrained gradient rms 0.00344789 0.00066667 F +gradient max 0.01029119 +gradient rms 0.00344789 +cart. step max 0.04889700 0.01000000 F +cart. step rms 0.01730031 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91215783 -0.57131127 0.00692874 + 2 C 1.67066729 -0.84032278 0.51413154 + 3 C 0.93475049 -0.01875329 1.46937737 + 4 C 1.42622744 1.44977511 1.73351732 + 5 F 0.53742683 2.14646162 2.46319044 + 6 F 1.65237879 2.13985916 0.57219919 + 7 F 2.61766588 1.42653529 2.42677069 + 8 C 3.50645629 -1.40313304 -0.98333101 + 9 N 3.99496251 -2.07045603 -1.80432213 + 10 H 3.42198147 0.36715702 0.20552300 + 11 H 1.18229451 -1.78340916 0.28214669 + 12 O -0.03467140 -0.42831130 2.09846793 + 13 I -2.76050128 -0.17301902 0.70219769 + 14 I -1.04470023 0.24252704 -1.35972628 + 15 H 4.01919195 -2.63406505 1.63680832 + 16 C 4.44993330 -1.64565172 1.74291959 + 17 H 4.11588792 -1.00423414 2.54989670 + 18 H 5.38679096 -1.42801021 1.24274674 + +Total System Charge 0.00000 + + *** GOStep16 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.005023 0.003048 -0.004681 + 2 C 0.004738 0.000009 -0.001790 + 3 C -0.006509 0.000509 -0.000898 + 4 C -0.000385 -0.000303 -0.000923 + 5 F 0.001644 -0.000446 -0.001119 + 6 F -0.000386 -0.000248 0.001226 + 7 F -0.001325 0.000598 -0.000146 + 8 C -0.001904 0.002698 0.004822 + 9 N 0.001885 -0.002132 -0.001671 + 10 H 0.000959 -0.000785 0.001028 + 11 H -0.000396 0.000228 0.000066 + 12 O -0.005933 0.001651 -0.004816 + 13 I 0.009915 -0.000601 0.003454 + 14 I 0.003604 -0.001978 0.005499 + 15 H 0.000086 -0.000139 0.000054 + 16 C -0.000602 -0.002379 0.000087 + 17 H -0.000295 0.000247 -0.000049 + 18 H -0.000073 0.000022 -0.000143 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.39203E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.39203 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36781600 0.04022941 + 2 bnd 2 3 0 0 1.45912459 -0.00459590 + 3 bnd 3 4 0 0 1.57095359 0.00002333 + 4 bnd 4 6 0 0 1.36967888 0.00405960 + 5 bnd 4 5 0 0 1.34453020 0.00025644 + 6 bnd 4 7 0 0 1.37864639 0.00549721 + 7 bnd 1 8 0 0 1.42328229 0.00423009 + 8 bnd 8 9 0 0 1.16532601 -0.02434531 + 9 bnd 1 10 0 0 1.08631605 -0.00103080 + 10 bnd 2 11 0 0 1.08707721 -0.00016325 + 11 bnd 3 12 0 0 1.22607973 0.00863836 + 12 bnd 13 14 0 0 2.71443957 0.00363192 + 13 bnd 15 16 0 0 1.08340141 0.00047486 + 14 bnd 16 18 0 0 1.08408625 0.00103428 + 15 bnd 16 17 0 0 1.08361196 -0.00018229 + 16 bnd 2 14 0 0 3.47233748 -0.03620742 + 17 bnd 12 13 0 0 3.07325451 -0.02975244 + 18 bnd 3 14 0 0 3.46270415 0.01671078 + 19 bnd 1 16 0 0 2.55590004 -0.55774922 + 20 bnd 2 16 0 0 3.14369119 -0.21096511 + 21 bnd 8 16 0 0 2.89506589 -0.16141724 + 22 ang 2 1 8 0 121.46944722 -0.03786487 + 23 ang 2 1 10 0 121.87621306 -0.01297653 + 24 ang 2 1 16 0 102.21396172 0.13201082 + 25 ang 8 1 10 0 115.85702407 -0.00551150 + 26 ang 8 1 16 0 88.60635047 0.13747988 + 27 ang 10 1 16 0 87.51223314 -0.02275350 + 28 ang 1 2 3 0 126.14261698 -0.00589920 + 29 ang 1 2 11 0 119.95049519 0.00418904 + 30 ang 1 2 14 0 116.63694439 -0.02526973 + 31 ang 1 2 16 0 52.61955071 -0.14172785 + 32 ang 3 2 11 0 113.67829923 0.00113602 + 33 ang 3 2 14 0 77.48472173 0.01914147 + 34 ang 3 2 16 0 109.52601485 0.02759761 + 35 ang 11 2 14 0 78.70062569 0.01391665 + 36 ang 11 2 16 0 104.97198805 0.10038497 + 37 ang 14 2 16 0 169.16498236 -0.17291294 + 38 ang 2 3 4 0 118.59615549 -0.00335520 + 39 ang 2 3 12 0 123.13409042 0.01035019 + 40 ang 2 3 14 0 78.22434142 -0.01897166 + 41 ang 4 3 12 0 118.25203770 -0.00713116 + 42 ang 4 3 14 0 104.22201175 0.02069997 + 43 ang 12 3 14 0 89.56610233 -0.01403630 + 44 ang 3 4 6 0 112.33825839 -0.00180000 + 45 ang 3 4 5 0 111.64271995 0.00064424 + 46 ang 3 4 7 0 109.82578741 0.00303414 + 47 ang 6 4 5 0 107.95211319 -0.00042106 + 48 ang 6 4 7 0 106.98709980 -0.00098875 + 49 ang 5 4 7 0 107.88596067 -0.00060426 + 50 ang 1 8 16 0 61.95587519 -0.15600419 + 51 ang 9 8 16 0 118.61033448 0.13635290 + 52 ang 3 12 13 0 116.13093441 0.00821668 + 53 ang 14 13 12 0 78.29853981 0.00154139 + 54 ang 13 14 2 0 92.09951763 0.00658940 + 55 ang 13 14 3 0 74.28624714 -0.00495484 + 56 ang 15 16 18 0 118.78715068 -0.01528263 + 57 ang 15 16 17 0 119.36714467 -0.01576589 + 58 ang 15 16 1 0 94.45936954 0.04723349 + 59 ang 15 16 2 0 81.02148977 0.04783582 + 60 ang 15 16 8 0 81.64099758 0.03004238 + 61 ang 18 16 17 0 119.41697149 -0.01192762 + 62 ang 18 16 1 0 97.01838871 0.01047837 + 63 ang 18 16 2 0 122.15704853 0.02064561 + 64 ang 18 16 8 0 80.23200623 0.00213110 + 65 ang 17 16 1 0 94.10202549 0.04329409 + 66 ang 17 16 2 0 82.35227566 0.02675446 + 67 ang 17 16 8 0 123.45193790 0.06200928 + 68 ang 2 16 8 0 47.33936691 0.02804510 + 69 dih 8 1 2 3 183.80147421 0.17722801 + 70 dih 8 1 2 11 9.65674770 0.18507189 + 71 dih 8 1 2 14 -82.40745105 0.18172613 + 72 dih 8 1 2 16 95.93003357 0.23934683 + 73 dih 10 1 2 3 -6.85009456 -0.11442767 + 74 dih 10 1 2 11 179.00517893 -0.10658379 + 75 dih 10 1 2 14 86.94098018 -0.10992955 + 76 dih 10 1 2 16 265.27846480 -0.05230885 + 77 dih 16 1 2 3 87.87144064 -0.06211882 + 78 dih 16 1 2 11 -86.27328587 -0.05427494 + 79 dih 16 1 2 14 181.66251538 -0.05762070 + 80 dih 1 2 3 4 14.07475201 -0.03280830 + 81 dih 1 2 3 12 195.63430572 -0.05327264 + 82 dih 1 2 3 14 113.98970448 -0.01788146 + 83 dih 11 2 3 4 188.53606252 -0.04015189 + 84 dih 11 2 3 12 10.09561623 -0.06061622 + 85 dih 11 2 3 14 -71.54898501 -0.02522504 + 86 dih 14 2 3 4 260.08504753 -0.01492684 + 87 dih 14 2 3 12 81.64460123 -0.03539118 + 88 dih 16 2 3 4 71.48273288 -0.18920641 + 89 dih 16 2 3 12 253.04228659 -0.20967074 + 90 dih 16 2 3 14 171.39768535 -0.17427956 + 91 dih 2 3 4 6 48.64527778 0.02597946 + 92 dih 2 3 4 5 170.08141929 0.02461128 + 93 dih 2 3 4 7 -70.29558075 0.02642305 + 94 dih 12 3 4 6 227.16272185 0.04512446 + 95 dih 12 3 4 5 -11.40113664 0.04375628 + 96 dih 12 3 4 7 108.22186332 0.04556805 + 97 dih 14 3 4 6 -35.52222685 0.03833507 + 98 dih 14 3 4 5 85.91391465 0.03696689 + 99 dih 14 3 4 7 205.53691462 0.03877866 + 100 dih 2 1 8 16 256.51277502 -0.23581180 + 101 dih 10 1 8 16 86.55788075 0.04275715 + 102 dih 2 3 12 13 -86.64016340 0.00874878 + 103 dih 4 3 12 13 94.91432764 -0.01212530 + 104 dih 14 3 12 13 -11.03833712 -0.02695583 + 105 dih 12 13 14 2 11.97872007 -0.02572202 + 106 dih 12 13 14 3 -4.72465074 -0.01144710 + 107 dih 1 2 14 13 193.36306485 0.04269590 + 108 dih 1 2 14 3 235.62878073 0.00053412 + 109 dih 3 2 14 13 -42.26571588 0.04216178 + 110 dih 11 2 14 13 75.37073252 0.03606073 + 111 dih 11 2 14 3 117.63644840 -0.00610105 + 112 dih 16 2 14 13 186.31865663 0.07252817 + 113 dih 16 2 14 3 228.58437251 0.03036639 + 114 dih 3 12 13 14 14.44330863 0.03608053 + 115 dih 2 3 14 13 135.71620840 0.04438653 + 116 dih 4 3 14 13 252.55911724 0.03488454 + 117 dih 4 3 14 2 116.84290884 -0.00950198 + 118 dih 12 3 14 13 11.66414408 0.02619727 + 119 dih 12 3 14 2 235.94793568 -0.01818926 + 120 dih 2 1 16 15 57.71756082 0.02519266 + 121 dih 2 1 16 18 177.47090155 0.02336491 + 122 dih 2 1 16 17 -62.19974550 0.02299289 + 123 dih 2 1 16 8 121.93967647 0.01606629 + 124 dih 8 1 16 15 -64.22211566 0.00912638 + 125 dih 8 1 16 18 55.53122508 0.00729863 + 126 dih 8 1 16 17 175.86057803 0.00692661 + 127 dih 8 1 16 2 238.06032353 -0.01606629 + 128 dih 10 1 16 15 179.81909667 0.01981406 + 129 dih 10 1 16 18 -60.42756259 0.01798631 + 130 dih 10 1 16 17 59.90179036 0.01761429 + 131 dih 10 1 16 2 122.10153586 -0.00537861 + 132 dih 10 1 16 8 244.04121233 0.01068768 + 133 dih 1 2 16 15 238.57485163 0.00698747 + 134 dih 1 2 16 18 -2.96536259 0.02721260 + 135 dih 1 2 16 17 117.09765907 0.03697468 + 136 dih 1 2 16 8 -34.55172489 0.00204603 + 137 dih 3 2 16 15 117.47146059 0.02298753 + 138 dih 3 2 16 18 235.93124636 0.04321266 + 139 dih 3 2 16 17 -4.00573198 0.05297474 + 140 dih 3 2 16 1 238.89660896 0.01600006 + 141 dih 3 2 16 8 204.34488407 0.01804609 + 142 dih 11 2 16 15 -4.93466027 -0.05675916 + 143 dih 11 2 16 18 113.52512550 -0.03653403 + 144 dih 11 2 16 17 233.58814716 -0.02677194 + 145 dih 11 2 16 1 116.49048810 -0.06374663 + 146 dih 11 2 16 8 81.93876321 -0.06170060 + 147 dih 14 2 16 15 246.50440443 -0.05554292 + 148 dih 14 2 16 18 4.96419020 -0.03531779 + 149 dih 14 2 16 17 125.02721186 -0.02555571 + 150 dih 14 2 16 1 7.92955279 -0.06253039 + 151 dih 14 2 16 8 -26.62217209 -0.06048437 + 152 dih 1 8 16 15 114.85146525 0.02778833 + 153 dih 1 8 16 18 236.12896777 0.00461599 + 154 dih 1 8 16 17 -4.95040613 0.00482772 + 155 dih 1 8 16 2 29.38824145 -0.00851263 + 156 dih 9 8 16 15 -65.86384740 0.01040784 + 157 dih 9 8 16 18 55.41365512 -0.01276450 + 158 dih 9 8 16 17 174.33428122 -0.01255277 + 159 dih 9 8 16 1 179.28468736 -0.01738049 + 160 dih 9 8 16 2 208.67292880 -0.02589312 + +---------------------------------------------------------------------- +Geometry Convergence after Step 16 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48184850 Hartree +energy change 0.00010794 0.00018000 T +constrained gradient max 0.00991302 0.00100000 F +constrained gradient rms 0.00274716 0.00066667 F +gradient max 0.00991302 +gradient rms 0.00274716 +cart. step max 0.04473840 0.01000000 F +cart. step rms 0.01548769 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91239600 -0.55584688 -0.00513341 + 2 C 1.67466136 -0.82777680 0.50232656 + 3 C 0.94048896 -0.00810231 1.46290654 + 4 C 1.42532142 1.46380793 1.72133556 + 5 F 0.53088751 2.16104786 2.44411251 + 6 F 1.65549947 2.14910862 0.55796476 + 7 F 2.61410710 1.44523112 2.41942434 + 8 C 3.51736729 -1.39039672 -0.98586315 + 9 N 4.01513638 -2.05667449 -1.80276250 + 10 H 3.42492668 0.37959947 0.20176310 + 11 H 1.18684930 -1.77131035 0.27078284 + 12 O -0.01778654 -0.42497741 2.10334713 + 13 I -2.77391818 -0.21775741 0.72793089 + 14 I -1.07748398 0.24849444 -1.34054746 + 15 H 4.00525028 -2.65411167 1.63345390 + 16 C 4.45111984 -1.67476932 1.75888219 + 17 H 4.11176417 -1.03361288 2.56391763 + 18 H 5.39231349 -1.46031494 1.26560113 + +Total System Charge 0.00000 + + *** GOStep17 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004432 0.002275 -0.003615 + 2 C 0.005207 0.000045 -0.001713 + 3 C -0.005817 0.000792 -0.001231 + 4 C -0.000605 -0.000250 -0.000809 + 5 F 0.001096 -0.000190 -0.000808 + 6 F -0.000037 -0.000223 0.000928 + 7 F -0.000835 0.000394 -0.000174 + 8 C -0.002531 0.003473 0.006076 + 9 N 0.002542 -0.002888 -0.002893 + 10 H 0.000807 -0.000568 0.000842 + 11 H -0.000337 0.000153 0.000087 + 12 O -0.006080 0.001116 -0.004146 + 13 I 0.009323 -0.000443 0.003357 + 14 I 0.003606 -0.001947 0.005051 + 15 H 0.000075 -0.000168 0.000066 + 16 C -0.001674 -0.001874 -0.000919 + 17 H -0.000286 0.000260 0.000071 + 18 H -0.000021 0.000041 -0.000171 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.39587E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.39587 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36508188 0.03782616 + 2 bnd 2 3 0 0 1.46068110 -0.00317751 + 3 bnd 3 4 0 0 1.57110401 -0.00005897 + 4 bnd 4 6 0 0 1.36968997 0.00399014 + 5 bnd 4 5 0 0 1.34482789 0.00067634 + 6 bnd 4 7 0 0 1.37872565 0.00574335 + 7 bnd 1 8 0 0 1.42277704 0.00304530 + 8 bnd 8 9 0 0 1.16577214 -0.01729173 + 9 bnd 1 10 0 0 1.08653289 -0.00073507 + 10 bnd 2 11 0 0 1.08711943 -0.00008301 + 11 bnd 3 12 0 0 1.22565939 0.00868419 + 12 bnd 13 14 0 0 2.71548936 0.00339737 + 13 bnd 15 16 0 0 1.08334822 0.00057017 + 14 bnd 16 18 0 0 1.08404906 0.00119576 + 15 bnd 16 17 0 0 1.08366319 0.00025722 + 16 bnd 2 14 0 0 3.48264962 -0.04080616 + 17 bnd 12 13 0 0 3.08722717 -0.04271342 + 18 bnd 3 14 0 0 3.46372790 0.00952868 + 19 bnd 1 16 0 0 2.59449601 -0.56378585 + 20 bnd 2 16 0 0 3.16307605 -0.22126574 + 21 bnd 8 16 0 0 2.91314068 -0.16520321 + 22 ang 2 1 8 0 121.66398565 -0.03730619 + 23 ang 2 1 10 0 121.89900023 -0.01338215 + 24 ang 2 1 16 0 101.48340399 0.13035919 + 25 ang 8 1 10 0 115.82876462 -0.00630533 + 26 ang 8 1 16 0 87.90945076 0.13835202 + 27 ang 10 1 16 0 87.82634981 -0.01910201 + 28 ang 1 2 3 0 126.04471128 -0.00920112 + 29 ang 1 2 11 0 120.03808940 0.00591910 + 30 ang 1 2 14 0 117.27428535 -0.02279157 + 31 ang 1 2 16 0 53.49695705 -0.14065152 + 32 ang 3 2 11 0 113.67642301 0.00257605 + 33 ang 3 2 14 0 77.13661462 0.01789617 + 34 ang 3 2 16 0 109.28131083 0.02798117 + 35 ang 11 2 14 0 78.51668776 0.01430480 + 36 ang 11 2 16 0 104.24550847 0.09673551 + 37 ang 14 2 16 0 170.61653003 -0.16888961 + 38 ang 2 3 4 0 118.60674315 -0.00674308 + 39 ang 2 3 12 0 123.07505524 0.01228552 + 40 ang 2 3 14 0 78.58789245 -0.01834523 + 41 ang 4 3 12 0 118.29239378 -0.00564492 + 42 ang 4 3 14 0 104.09416430 0.02249330 + 43 ang 12 3 14 0 89.57676430 -0.01209191 + 44 ang 3 4 6 0 112.38891545 -0.00175344 + 45 ang 3 4 5 0 111.64705920 0.00284942 + 46 ang 3 4 7 0 109.67852682 0.00103776 + 47 ang 6 4 5 0 107.99048877 0.00054377 + 48 ang 6 4 7 0 106.97182544 -0.00384637 + 49 ang 5 4 7 0 107.95831081 0.00087913 + 50 ang 1 8 16 0 62.87643786 -0.15702672 + 51 ang 9 8 16 0 117.87708375 0.13656101 + 52 ang 3 12 13 0 116.25514760 0.00839048 + 53 ang 14 13 12 0 78.06310262 0.00313274 + 54 ang 13 14 2 0 92.15172611 0.00419893 + 55 ang 13 14 3 0 74.61630877 -0.00645827 + 56 ang 15 16 18 0 118.91306119 -0.01527442 + 57 ang 15 16 17 0 119.47083651 -0.01597939 + 58 ang 15 16 1 0 93.84497986 0.04818152 + 59 ang 15 16 2 0 80.49186953 0.04856720 + 60 ang 15 16 8 0 81.21309041 0.03088970 + 61 ang 18 16 17 0 119.53013491 -0.01173650 + 62 ang 18 16 1 0 96.90475237 0.00972780 + 63 ang 18 16 2 0 121.89470276 0.02047983 + 64 ang 18 16 8 0 80.22661436 0.00132800 + 65 ang 17 16 1 0 93.68120516 0.04312895 + 66 ang 17 16 2 0 82.05662890 0.02614039 + 67 ang 17 16 8 0 122.80684353 0.06199050 + 68 ang 2 16 8 0 47.01659464 0.02879345 + 69 dih 8 1 2 3 182.93041850 0.18158541 + 70 dih 8 1 2 11 8.93870767 0.19116116 + 71 dih 8 1 2 14 -83.31861250 0.18512807 + 72 dih 8 1 2 16 94.67811651 0.23951935 + 73 dih 10 1 2 3 -6.38556310 -0.11348224 + 74 dih 10 1 2 11 179.62272607 -0.10390649 + 75 dih 10 1 2 14 87.36540590 -0.10993958 + 76 dih 10 1 2 16 265.36213491 -0.05554830 + 77 dih 16 1 2 3 88.25230199 -0.05793394 + 78 dih 16 1 2 11 -85.73940884 -0.04835819 + 79 dih 16 1 2 14 182.00327099 -0.05439128 + 80 dih 1 2 3 4 14.57351387 -0.03338272 + 81 dih 1 2 3 12 196.45490905 -0.04878981 + 82 dih 1 2 3 14 114.52912292 -0.01564355 + 83 dih 11 2 3 4 188.89524875 -0.04235583 + 84 dih 11 2 3 12 10.77664392 -0.05776292 + 85 dih 11 2 3 14 -71.14914220 -0.02461666 + 86 dih 14 2 3 4 260.04439095 -0.01773917 + 87 dih 14 2 3 12 81.92578613 -0.03314626 + 88 dih 16 2 3 4 72.91550879 -0.18795579 + 89 dih 16 2 3 12 254.79690397 -0.20336289 + 90 dih 16 2 3 14 172.87111784 -0.17021663 + 91 dih 2 3 4 6 47.86032587 0.02128750 + 92 dih 2 3 4 5 169.38574489 0.02270834 + 93 dih 2 3 4 7 -70.99525010 0.02652754 + 94 dih 12 3 4 6 226.06994740 0.03567707 + 95 dih 12 3 4 5 -12.40463359 0.03709790 + 96 dih 12 3 4 7 107.21437143 0.04091710 + 97 dih 14 3 4 6 -36.66281998 0.03271449 + 98 dih 14 3 4 5 84.86259903 0.03413532 + 99 dih 14 3 4 7 204.48160404 0.03795453 + 100 dih 2 1 8 16 257.78708093 -0.23449611 + 101 dih 10 1 8 16 86.56966875 0.04728502 + 102 dih 2 3 12 13 -86.33665382 0.01312508 + 103 dih 4 3 12 13 95.53915494 -0.00260636 + 104 dih 14 3 12 13 -10.27896389 -0.02081311 + 105 dih 12 13 14 2 12.57839911 -0.02099977 + 106 dih 12 13 14 3 -4.39141102 -0.00885683 + 107 dih 1 2 14 13 192.65705546 0.04191554 + 108 dih 1 2 14 3 235.85253483 0.00441192 + 109 dih 3 2 14 13 -43.19547937 0.03750362 + 110 dih 11 2 14 13 74.62564623 0.03302703 + 111 dih 11 2 14 3 117.82112559 -0.00447660 + 112 dih 16 2 14 13 182.73300705 0.06632163 + 113 dih 16 2 14 3 225.92848642 0.02881801 + 114 dih 3 12 13 14 13.45217766 0.02756627 + 115 dih 2 3 14 13 134.81185076 0.03888772 + 116 dih 4 3 14 13 251.74379433 0.02572934 + 117 dih 4 3 14 2 116.93194357 -0.01315838 + 118 dih 12 3 14 13 10.87694505 0.01935549 + 119 dih 12 3 14 2 236.06509429 -0.01953223 + 120 dih 2 1 16 15 57.62480030 0.02563387 + 121 dih 2 1 16 18 177.37711159 0.02386799 + 122 dih 2 1 16 17 -62.27164045 0.02350346 + 123 dih 2 1 16 8 121.91094349 0.01665567 + 124 dih 8 1 16 15 -64.28614320 0.00897820 + 125 dih 8 1 16 18 55.46616809 0.00721232 + 126 dih 8 1 16 17 175.81741605 0.00684779 + 127 dih 8 1 16 2 238.08905651 -0.01665567 + 128 dih 10 1 16 15 179.75837677 0.02059181 + 129 dih 10 1 16 18 -60.48931194 0.01882593 + 130 dih 10 1 16 17 59.86193602 0.01846140 + 131 dih 10 1 16 2 122.13357648 -0.00504206 + 132 dih 10 1 16 8 244.04451997 0.01161361 + 133 dih 1 2 16 15 238.69310848 0.00710319 + 134 dih 1 2 16 18 -3.06729912 0.02781075 + 135 dih 1 2 16 17 116.88769011 0.03732905 + 136 dih 1 2 16 8 -34.49592464 0.00258518 + 137 dih 3 2 16 15 117.58652553 0.02770402 + 138 dih 3 2 16 18 235.82611793 0.04841158 + 139 dih 3 2 16 17 -4.21889283 0.05792988 + 140 dih 3 2 16 1 238.89341706 0.02060083 + 141 dih 3 2 16 8 204.39749242 0.02318601 + 142 dih 11 2 16 15 -4.26684026 -0.05176842 + 143 dih 11 2 16 18 113.97275214 -0.03106086 + 144 dih 11 2 16 17 233.92774137 -0.02154256 + 145 dih 11 2 16 1 117.04005126 -0.05887161 + 146 dih 11 2 16 8 82.54412662 -0.05628644 + 147 dih 14 2 16 15 249.67894465 -0.04845224 + 148 dih 14 2 16 18 7.91853705 -0.02774468 + 149 dih 14 2 16 17 127.87352628 -0.01822638 + 150 dih 14 2 16 1 10.98583617 -0.05555543 + 151 dih 14 2 16 8 -23.51008846 -0.05297025 + 152 dih 1 8 16 15 114.54709825 0.02807048 + 153 dih 1 8 16 18 236.08444472 0.00487044 + 154 dih 1 8 16 17 -4.96783859 0.00473100 + 155 dih 1 8 16 2 29.39017706 -0.00842110 + 156 dih 9 8 16 15 -66.33573488 0.00111760 + 157 dih 9 8 16 18 55.20161159 -0.02208244 + 158 dih 9 8 16 17 174.14932828 -0.02222189 + 159 dih 9 8 16 1 179.11716687 -0.02695288 + 160 dih 9 8 16 2 208.50734393 -0.03537398 + +---------------------------------------------------------------------- +Geometry Convergence after Step 17 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48185218 Hartree +energy change -0.00000368 0.00018000 T +constrained gradient max 0.00932163 0.00100000 F +constrained gradient rms 0.00269609 0.00066667 F +gradient max 0.00932163 +gradient rms 0.00269609 +cart. step max 0.03971452 0.01000000 F +cart. step rms 0.01409404 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91334468 -0.54224213 -0.01660955 + 2 C 1.67881682 -0.81643238 0.49121566 + 3 C 0.94621183 0.00149855 1.45691659 + 4 C 1.42366554 1.47678230 1.71053455 + 5 F 0.52291776 2.17297868 2.42666360 + 6 F 1.65651793 2.15867028 0.54572401 + 7 F 2.60917865 1.46406522 2.41430747 + 8 C 3.52714120 -1.37974524 -0.98860279 + 9 N 4.03076274 -2.04647100 -1.80028625 + 10 H 3.42873251 0.39018542 0.19758638 + 11 H 1.19087364 -1.75991886 0.25963263 + 12 O -0.00209971 -0.42186746 2.10679801 + 13 I -2.78791156 -0.25747193 0.74984325 + 14 I -1.10816231 0.25644254 -1.32236336 + 15 H 3.99479685 -2.67224250 1.63080590 + 16 C 4.45453490 -1.70187153 1.77403182 + 17 H 4.11025292 -1.06040330 2.57669951 + 18 H 5.39932617 -1.49031843 1.28654513 + +Total System Charge 0.00000 + + *** GOStep18 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004051 0.001472 -0.003001 + 2 C 0.005643 -0.000068 -0.001781 + 3 C -0.005410 0.000982 -0.001101 + 4 C -0.000715 -0.000269 -0.000842 + 5 F 0.000888 -0.000117 -0.000719 + 6 F -0.000013 -0.000050 0.000693 + 7 F -0.000554 0.000266 0.000085 + 8 C -0.000885 0.001569 0.003804 + 9 N 0.000892 -0.000792 -0.000477 + 10 H 0.000763 -0.000486 0.000685 + 11 H -0.000318 0.000129 0.000098 + 12 O -0.005881 0.000880 -0.003751 + 13 I 0.008664 -0.000343 0.003253 + 14 I 0.003572 -0.001883 0.004625 + 15 H 0.000062 -0.000121 0.000069 + 16 C -0.002338 -0.001490 -0.001547 + 17 H -0.000297 0.000260 0.000099 + 18 H -0.000020 0.000061 -0.000192 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.39961E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.39961 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36276402 0.03621489 + 2 bnd 2 3 0 0 1.46229250 -0.00178595 + 3 bnd 3 4 0 0 1.57122444 -0.00003999 + 4 bnd 4 6 0 0 1.36966239 0.00430836 + 5 bnd 4 5 0 0 1.34494489 0.00050685 + 6 bnd 4 7 0 0 1.37873108 0.00642587 + 7 bnd 1 8 0 0 1.42229691 0.00185204 + 8 bnd 8 9 0 0 1.16489825 -0.02504734 + 9 bnd 1 10 0 0 1.08670402 -0.00056771 + 10 bnd 2 11 0 0 1.08714580 -0.00005410 + 11 bnd 3 12 0 0 1.22510384 0.00829416 + 12 bnd 13 14 0 0 2.71656141 0.00411621 + 13 bnd 15 16 0 0 1.08327862 0.00045410 + 14 bnd 16 18 0 0 1.08398733 0.00123985 + 15 bnd 16 17 0 0 1.08364523 0.00047484 + 16 bnd 2 14 0 0 3.49390643 -0.04227811 + 17 bnd 12 13 0 0 3.10307909 -0.04661482 + 18 bnd 3 14 0 0 3.46552256 0.00687678 + 19 bnd 1 16 0 0 2.63180625 -0.56967366 + 20 bnd 2 16 0 0 3.18343064 -0.22694052 + 21 bnd 8 16 0 0 2.93188922 -0.16711655 + 22 ang 2 1 8 0 121.81188374 -0.03696012 + 23 ang 2 1 10 0 121.92614305 -0.01343873 + 24 ang 2 1 16 0 100.85369816 0.13067883 + 25 ang 8 1 10 0 115.80266231 -0.00770208 + 26 ang 8 1 16 0 87.29464038 0.13997195 + 27 ang 10 1 16 0 88.06462591 -0.01625436 + 28 ang 1 2 3 0 125.97317754 -0.00910166 + 29 ang 1 2 11 0 120.12104642 0.00595966 + 30 ang 1 2 14 0 117.86546739 -0.01965736 + 31 ang 1 2 16 0 54.28503838 -0.14109869 + 32 ang 3 2 11 0 113.65634100 0.00231684 + 33 ang 3 2 14 0 76.78563558 0.01728636 + 34 ang 3 2 16 0 109.04376622 0.03036792 + 35 ang 11 2 14 0 78.34044484 0.01288440 + 36 ang 11 2 16 0 103.63882070 0.09354710 + 37 ang 14 2 16 0 171.92476886 -0.16548376 + 38 ang 2 3 4 0 118.65616342 -0.00564269 + 39 ang 2 3 12 0 123.01317986 0.01211106 + 40 ang 2 3 14 0 78.96041271 -0.01809391 + 41 ang 4 3 12 0 118.29863545 -0.00656289 + 42 ang 4 3 14 0 103.91691220 0.02344890 + 43 ang 12 3 14 0 89.54048642 -0.01216243 + 44 ang 3 4 6 0 112.44770244 0.00022466 + 45 ang 3 4 5 0 111.62101054 0.00245779 + 46 ang 3 4 7 0 109.57384711 -0.00000609 + 47 ang 6 4 5 0 107.99743173 -0.00050671 + 48 ang 6 4 7 0 107.00858494 -0.00262583 + 49 ang 5 4 7 0 107.99006176 0.00018783 + 50 ang 1 8 16 0 63.72091855 -0.15860176 + 51 ang 9 8 16 0 117.18885075 0.13916051 + 52 ang 3 12 13 0 116.40060359 0.01051343 + 53 ang 14 13 12 0 77.78829043 0.00300438 + 54 ang 13 14 2 0 92.24588393 0.00292511 + 55 ang 13 14 3 0 74.98218777 -0.00621010 + 56 ang 15 16 18 0 119.02946326 -0.01485021 + 57 ang 15 16 17 0 119.56139664 -0.01589778 + 58 ang 15 16 1 0 93.22243745 0.04748165 + 59 ang 15 16 2 0 79.96966174 0.04785763 + 60 ang 15 16 8 0 80.76955354 0.03064419 + 61 ang 18 16 17 0 119.63631382 -0.01131173 + 62 ang 18 16 1 0 96.80157582 0.00906503 + 63 ang 18 16 2 0 121.63180497 0.01994741 + 64 ang 18 16 8 0 80.24110834 0.00046375 + 65 ang 17 16 1 0 93.27285688 0.04230206 + 66 ang 17 16 2 0 81.76799314 0.02521859 + 67 ang 17 16 8 0 122.16895021 0.06109343 + 68 ang 2 16 8 0 46.68062391 0.02906401 + 69 dih 8 1 2 3 182.12785714 0.18699348 + 70 dih 8 1 2 11 8.24348754 0.19822997 + 71 dih 8 1 2 14 -84.18921160 0.19200962 + 72 dih 8 1 2 16 93.57635274 0.24179668 + 73 dih 10 1 2 3 -5.97657366 -0.11397331 + 74 dih 10 1 2 11 180.13905675 -0.10273682 + 75 dih 10 1 2 14 87.70635760 -0.10895717 + 76 dih 10 1 2 16 265.47192194 -0.05917011 + 77 dih 16 1 2 3 88.55150440 -0.05480320 + 78 dih 16 1 2 11 -85.33286519 -0.04356671 + 79 dih 16 1 2 14 182.23443566 -0.04978706 + 80 dih 1 2 3 4 15.07124270 -0.03098828 + 81 dih 1 2 3 12 197.16660374 -0.04520326 + 82 dih 1 2 3 14 115.01231751 -0.01221469 + 83 dih 11 2 3 4 189.29732478 -0.04153844 + 84 dih 11 2 3 12 11.39268581 -0.05575342 + 85 dih 11 2 3 14 -70.76160041 -0.02276484 + 86 dih 14 2 3 4 260.05892519 -0.01877359 + 87 dih 14 2 3 12 82.15428622 -0.03298857 + 88 dih 16 2 3 4 74.23846637 -0.18461507 + 89 dih 16 2 3 12 256.33382740 -0.19883005 + 90 dih 16 2 3 14 174.17954118 -0.16584148 + 91 dih 2 3 4 6 47.16141447 0.01686268 + 92 dih 2 3 4 5 168.71914334 0.01806468 + 93 dih 2 3 4 7 -71.70768213 0.01999126 + 94 dih 12 3 4 6 225.16591046 0.03012931 + 95 dih 12 3 4 5 -13.27636067 0.03133132 + 96 dih 12 3 4 7 106.29681386 0.03325789 + 97 dih 14 3 4 6 -37.70942477 0.02735017 + 98 dih 14 3 4 5 83.84830411 0.02855218 + 99 dih 14 3 4 7 203.42147863 0.03047875 + 100 dih 2 1 8 16 258.89988725 -0.23594024 + 101 dih 10 1 8 16 86.53725055 0.05130334 + 102 dih 2 3 12 13 -86.05774543 0.01882967 + 103 dih 4 3 12 13 96.03053187 0.00432382 + 104 dih 14 3 12 13 -9.56536964 -0.01481265 + 105 dih 12 13 14 2 13.13346828 -0.01589130 + 106 dih 12 13 14 3 -4.07743224 -0.00617929 + 107 dih 1 2 14 13 191.97272952 0.03558601 + 108 dih 1 2 14 3 236.05631915 0.00451640 + 109 dih 3 2 14 13 -44.08358963 0.03106961 + 110 dih 11 2 14 13 73.90538851 0.02681520 + 111 dih 11 2 14 3 117.98897814 -0.00425441 + 112 dih 16 2 14 13 178.94917229 0.05083109 + 113 dih 16 2 14 3 223.03276192 0.01976148 + 114 dih 3 12 13 14 12.52629710 0.01947233 + 115 dih 2 3 14 13 133.96568499 0.03196989 + 116 dih 4 3 14 13 251.03235177 0.01986880 + 117 dih 4 3 14 2 117.06666678 -0.01210108 + 118 dih 12 3 14 13 10.13871904 0.01264370 + 119 dih 12 3 14 2 236.17303405 -0.01932619 + 120 dih 2 1 16 15 57.55870559 0.02566463 + 121 dih 2 1 16 18 177.30680552 0.02401050 + 122 dih 2 1 16 17 -62.31990479 0.02376229 + 123 dih 2 1 16 8 121.88881837 0.01749687 + 124 dih 8 1 16 15 -64.33011278 0.00816776 + 125 dih 8 1 16 18 55.41798715 0.00651363 + 126 dih 8 1 16 17 175.79127684 0.00626543 + 127 dih 8 1 16 2 238.11118163 -0.01749687 + 128 dih 10 1 16 15 179.71877719 0.02132124 + 129 dih 10 1 16 18 -60.53312288 0.01966711 + 130 dih 10 1 16 17 59.84016681 0.01941891 + 131 dih 10 1 16 2 122.16007160 -0.00434339 + 132 dih 10 1 16 8 244.04888997 0.01315348 + 133 dih 1 2 16 15 238.83556967 0.00740014 + 134 dih 1 2 16 18 -3.14127624 0.02799209 + 135 dih 1 2 16 17 116.70718212 0.03723860 + 136 dih 1 2 16 8 -34.43832177 0.00317011 + 137 dih 3 2 16 15 117.69220360 0.02957295 + 138 dih 3 2 16 18 235.71535769 0.05016489 + 139 dih 3 2 16 17 -4.43618395 0.05941141 + 140 dih 3 2 16 1 238.85663393 0.02217280 + 141 dih 3 2 16 8 204.41831216 0.02534292 + 142 dih 11 2 16 15 -3.67728898 -0.04904466 + 143 dih 11 2 16 18 114.34586510 -0.02845271 + 144 dih 11 2 16 17 234.19432347 -0.01920620 + 145 dih 11 2 16 1 117.48714135 -0.05644480 + 146 dih 11 2 16 8 83.04881958 -0.05327468 + 147 dih 14 2 16 15 253.03912630 -0.03684668 + 148 dih 14 2 16 18 11.06228038 -0.01625474 + 149 dih 14 2 16 17 130.91073875 -0.00700822 + 150 dih 14 2 16 1 14.20355663 -0.04424682 + 151 dih 14 2 16 8 -20.23476514 -0.04107671 + 152 dih 1 8 16 15 114.26075209 0.02703756 + 153 dih 1 8 16 18 236.04984306 0.00450516 + 154 dih 1 8 16 17 -4.96566005 0.00406966 + 155 dih 1 8 16 2 29.38351627 -0.00870540 + 156 dih 9 8 16 15 -66.64587533 0.00097409 + 157 dih 9 8 16 18 55.14321564 -0.02155832 + 158 dih 9 8 16 17 174.12771252 -0.02199382 + 159 dih 9 8 16 1 179.09337258 -0.02606347 + 160 dih 9 8 16 2 208.47688884 -0.03476887 + +---------------------------------------------------------------------- +Geometry Convergence after Step 18 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48193168 Hartree +energy change -0.00007950 0.00018000 T +constrained gradient max 0.00866282 0.00100000 F +constrained gradient rms 0.00236288 0.00066667 F +gradient max 0.00866282 +gradient rms 0.00236288 +cart. step max 0.03399923 0.01000000 F +cart. step rms 0.01311976 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91377641 -0.52942240 -0.02782970 + 2 C 1.68210587 -0.80641967 0.48021523 + 3 C 0.95113847 0.00954629 1.45108235 + 4 C 1.42229747 1.48773484 1.70025568 + 5 F 0.51634477 2.18327897 2.41070683 + 6 F 1.65741732 2.16585186 0.53378559 + 7 F 2.60537364 1.48012179 2.40801965 + 8 C 3.53619316 -1.36992085 -0.99127120 + 9 N 4.04727950 -2.03724708 -1.79845400 + 10 H 3.43128995 0.40034935 0.19343701 + 11 H 1.19392965 -1.74966452 0.24803373 + 12 O 0.01220327 -0.41974312 2.10969644 + 13 I -2.80366607 -0.29147116 0.77026527 + 14 I -1.13909544 0.26576096 -1.30439378 + 15 H 3.98704606 -2.68843655 1.62925487 + 16 C 4.45896088 -1.72666917 1.78953416 + 17 H 4.10935859 -1.08486790 2.58955446 + 18 H 5.40694706 -1.51714341 1.30754997 + +Total System Charge 0.00000 + + *** GOStep19 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003823 0.001191 -0.002492 + 2 C 0.006049 -0.000267 -0.001892 + 3 C -0.004973 0.001173 -0.001020 + 4 C -0.000805 -0.000157 -0.000774 + 5 F 0.000570 -0.000021 -0.000571 + 6 F 0.000155 -0.000091 0.000527 + 7 F -0.000282 0.000118 0.000111 + 8 C -0.001602 0.002391 0.005111 + 9 N 0.001618 -0.001698 -0.001786 + 10 H 0.000715 -0.000401 0.000642 + 11 H -0.000357 0.000133 0.000097 + 12 O -0.005694 0.000653 -0.003316 + 13 I 0.007958 -0.000286 0.003128 + 14 I 0.003495 -0.001803 0.004217 + 15 H 0.000037 -0.000081 0.000059 + 16 C -0.002734 -0.001153 -0.001908 + 17 H -0.000298 0.000224 0.000074 + 18 H -0.000029 0.000077 -0.000208 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.39773E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.39773 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36082676 0.03567350 + 2 bnd 2 3 0 0 1.46379532 -0.00265264 + 3 bnd 3 4 0 0 1.57134323 -0.00012098 + 4 bnd 4 6 0 0 1.36958990 0.00440586 + 5 bnd 4 5 0 0 1.34509211 0.00068220 + 6 bnd 4 7 0 0 1.37864318 0.00710731 + 7 bnd 1 8 0 0 1.42199148 0.00315532 + 8 bnd 8 9 0 0 1.16536588 -0.02245452 + 9 bnd 1 10 0 0 1.08685544 -0.00016883 + 10 bnd 2 11 0 0 1.08716840 0.00001305 + 11 bnd 3 12 0 0 1.22460656 0.00775622 + 12 bnd 13 14 0 0 2.71763007 0.00705424 + 13 bnd 15 16 0 0 1.08323106 0.00035160 + 14 bnd 16 18 0 0 1.08392232 0.00126674 + 15 bnd 16 17 0 0 1.08358807 0.00051136 + 16 bnd 2 14 0 0 3.50621983 -0.03633545 + 17 bnd 12 13 0 0 3.12084118 -0.02931894 + 18 bnd 3 14 0 0 3.46805024 0.01511312 + 19 bnd 1 16 0 0 2.66904595 -0.56723791 + 20 bnd 2 16 0 0 3.20501153 -0.21583370 + 21 bnd 8 16 0 0 2.95155011 -0.16050358 + 22 ang 2 1 8 0 121.92426225 -0.03671929 + 23 ang 2 1 10 0 121.94404768 -0.01523070 + 24 ang 2 1 16 0 100.28063958 0.13523769 + 25 ang 8 1 10 0 115.79550582 -0.00936589 + 26 ang 8 1 16 0 86.72067462 0.14162411 + 27 ang 10 1 16 0 88.24957289 -0.00841978 + 28 ang 1 2 3 0 125.88216127 -0.00806452 + 29 ang 1 2 11 0 120.21784019 0.00538105 + 30 ang 1 2 14 0 118.42409173 -0.01460518 + 31 ang 1 2 16 0 55.02505804 -0.14415434 + 32 ang 3 2 11 0 113.64400918 0.00208704 + 33 ang 3 2 14 0 76.42744604 0.01842113 + 34 ang 3 2 16 0 108.76910108 0.04142688 + 35 ang 11 2 14 0 78.18834252 0.00358927 + 36 ang 11 2 16 0 103.13094289 0.08731220 + 37 ang 14 2 16 0 173.15441987 -0.16043328 + 38 ang 2 3 4 0 118.67415620 -0.00712949 + 39 ang 2 3 12 0 122.96825175 0.01301956 + 40 ang 2 3 14 0 79.34931308 -0.01861795 + 41 ang 4 3 12 0 118.31935388 -0.00596944 + 42 ang 4 3 14 0 103.72209102 0.02795641 + 43 ang 12 3 14 0 89.48992202 -0.01380480 + 44 ang 3 4 6 0 112.46942846 0.00076118 + 45 ang 3 4 5 0 111.60742075 0.00358961 + 46 ang 3 4 7 0 109.48278314 -0.00277000 + 47 ang 6 4 5 0 108.02578649 0.00018912 + 48 ang 6 4 7 0 107.01695098 -0.00368278 + 49 ang 5 4 7 0 108.04005437 0.00163584 + 50 ang 1 8 16 0 64.52931333 -0.15984320 + 51 ang 9 8 16 0 116.50332807 0.14334699 + 52 ang 3 12 13 0 116.52353648 0.01535299 + 53 ang 14 13 12 0 77.49179593 0.00065933 + 54 ang 13 14 2 0 92.38292856 0.00288525 + 55 ang 13 14 3 0 75.37248468 -0.00245544 + 56 ang 15 16 18 0 119.13388701 -0.01351274 + 57 ang 15 16 17 0 119.64101681 -0.01484083 + 58 ang 15 16 1 0 92.59679575 0.04255909 + 59 ang 15 16 2 0 79.45719165 0.04514785 + 60 ang 15 16 8 0 80.31148422 0.02570395 + 61 ang 18 16 17 0 119.73441111 -0.01010006 + 62 ang 18 16 1 0 96.70968931 0.00808304 + 63 ang 18 16 2 0 121.37206918 0.01752129 + 64 ang 18 16 8 0 80.27744607 0.00044385 + 65 ang 17 16 1 0 92.88038759 0.03973173 + 66 ang 17 16 2 0 81.48996905 0.02226481 + 67 ang 17 16 8 0 121.54305887 0.05820902 + 68 ang 2 16 8 0 46.33287899 0.02778876 + 69 dih 8 1 2 3 181.32376748 0.20526755 + 70 dih 8 1 2 11 7.51899505 0.21335972 + 71 dih 8 1 2 14 -85.11073269 0.21565309 + 72 dih 8 1 2 16 92.55103449 0.24680291 + 73 dih 10 1 2 3 -5.61521040 -0.11251458 + 74 dih 10 1 2 11 180.58001718 -0.10442241 + 75 dih 10 1 2 14 87.95028943 -0.10212904 + 76 dih 10 1 2 16 265.61205662 -0.07097921 + 77 dih 16 1 2 3 88.77273299 -0.04153536 + 78 dih 16 1 2 11 -85.03203943 -0.03344320 + 79 dih 16 1 2 14 182.33823282 -0.03114983 + 80 dih 1 2 3 4 15.53048492 -0.02908462 + 81 dih 1 2 3 12 197.81961714 -0.04102637 + 82 dih 1 2 3 14 115.44971493 -0.00525656 + 83 dih 11 2 3 4 189.68776288 -0.03664470 + 84 dih 11 2 3 12 11.97689509 -0.04858645 + 85 dih 11 2 3 14 -70.39300712 -0.01281664 + 86 dih 14 2 3 4 260.08076999 -0.02382806 + 87 dih 14 2 3 12 82.36990221 -0.03576981 + 88 dih 16 2 3 4 75.43889110 -0.17958166 + 89 dih 16 2 3 12 257.72802331 -0.19152341 + 90 dih 16 2 3 14 175.35812110 -0.15575360 + 91 dih 2 3 4 6 46.50830756 0.00259133 + 92 dih 2 3 4 5 168.10859793 0.00584433 + 93 dih 2 3 4 7 -72.32425017 0.00845272 + 94 dih 12 3 4 6 224.32673988 0.01371989 + 95 dih 12 3 4 5 -14.07296974 0.01697289 + 96 dih 12 3 4 7 105.49418215 0.01958128 + 97 dih 14 3 4 6 -38.71333226 0.01182137 + 98 dih 14 3 4 5 82.88695811 0.01507437 + 99 dih 14 3 4 7 202.45411001 0.01768276 + 100 dih 2 1 8 16 259.92595297 -0.24238849 + 101 dih 10 1 8 16 86.46400987 0.06090879 + 102 dih 2 3 12 13 -85.86005710 0.03383606 + 103 dih 4 3 12 13 96.42138837 0.02164231 + 104 dih 14 3 12 13 -8.92630961 -0.00182904 + 105 dih 12 13 14 2 13.61457002 -0.00646324 + 106 dih 12 13 14 3 -3.79721050 -0.00030236 + 107 dih 1 2 14 13 191.40811319 0.02192248 + 108 dih 1 2 14 3 236.29312547 0.00315784 + 109 dih 3 2 14 13 -44.88501228 0.01876464 + 110 dih 11 2 14 13 73.27825561 0.01652503 + 111 dih 11 2 14 3 118.16326790 -0.00223961 + 112 dih 16 2 14 13 175.11978891 -0.00438438 + 113 dih 16 2 14 3 220.00480120 -0.02314902 + 114 dih 3 12 13 14 11.70165081 0.00260813 + 115 dih 2 3 14 13 133.22294242 0.01968548 + 116 dih 4 3 14 13 250.39492021 0.00534203 + 117 dih 4 3 14 2 117.17197779 -0.01434346 + 118 dih 12 3 14 13 9.48400474 -0.00115197 + 119 dih 12 3 14 2 236.26106232 -0.02083745 + 120 dih 2 1 16 15 57.51739621 0.02860555 + 121 dih 2 1 16 18 177.25634871 0.02690312 + 122 dih 2 1 16 17 -62.34910377 0.02712297 + 123 dih 2 1 16 8 121.86466574 0.01881726 + 124 dih 8 1 16 15 -64.34726953 0.00978829 + 125 dih 8 1 16 18 55.39168297 0.00808585 + 126 dih 8 1 16 17 175.78623048 0.00830571 + 127 dih 8 1 16 2 238.13533426 -0.01881726 + 128 dih 10 1 16 15 179.68730303 0.02487979 + 129 dih 10 1 16 18 -60.57374447 0.02317736 + 130 dih 10 1 16 17 59.82080304 0.02339722 + 131 dih 10 1 16 2 122.16990681 -0.00372576 + 132 dih 10 1 16 8 244.03457256 0.01509150 + 133 dih 1 2 16 15 238.99901442 0.01179643 + 134 dih 1 2 16 18 -3.19186337 0.03149879 + 135 dih 1 2 16 17 116.55299270 0.03949917 + 136 dih 1 2 16 8 -34.38331491 0.00343764 + 137 dih 3 2 16 15 117.81768885 0.04043330 + 138 dih 3 2 16 18 235.62681106 0.06013566 + 139 dih 3 2 16 17 -4.62833286 0.06813604 + 140 dih 3 2 16 1 238.81867444 0.02863687 + 141 dih 3 2 16 8 204.43535952 0.03207451 + 142 dih 11 2 16 15 -3.12786683 -0.04066559 + 143 dih 11 2 16 18 114.68125539 -0.02096323 + 144 dih 11 2 16 17 234.42611146 -0.01296286 + 145 dih 11 2 16 1 117.87311876 -0.05246202 + 146 dih 11 2 16 8 83.48980384 -0.04902438 + 147 dih 14 2 16 15 256.51813087 0.01798057 + 148 dih 14 2 16 18 14.32725309 0.03768293 + 149 dih 14 2 16 17 134.07210916 0.04568330 + 150 dih 14 2 16 1 17.51911646 0.00618413 + 151 dih 14 2 16 8 -16.86419846 0.00962177 + 152 dih 1 8 16 15 114.00099343 0.02629777 + 153 dih 1 8 16 18 236.02980436 0.00629727 + 154 dih 1 8 16 17 -4.93972437 0.00672869 + 155 dih 1 8 16 2 29.37407792 -0.01030346 + 156 dih 9 8 16 15 -66.99539142 -0.01062723 + 157 dih 9 8 16 18 55.03341951 -0.03062773 + 158 dih 9 8 16 17 174.06389079 -0.03019631 + 159 dih 9 8 16 1 179.00361516 -0.03692500 + 160 dih 9 8 16 2 208.37769307 -0.04722846 + +---------------------------------------------------------------------- +Geometry Convergence after Step 19 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48205847 Hartree +energy change -0.00012679 0.00018000 T +constrained gradient max 0.00795718 0.00100000 F +constrained gradient rms 0.00235395 0.00066667 F +gradient max 0.00795718 +gradient rms 0.00235395 +cart. step max 0.03301120 0.01000000 F +cart. step rms 0.01405259 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91349597 -0.51437342 -0.04456878 + 2 C 1.68607260 -0.79649733 0.46484419 + 3 C 0.95725265 0.01569331 1.44328522 + 4 C 1.41986587 1.49724305 1.68922693 + 5 F 0.50985096 2.18827743 2.39894317 + 6 F 1.65035966 2.17485163 0.52173924 + 7 F 2.60281562 1.49701974 2.39666287 + 8 C 3.54786320 -1.36023583 -0.99449393 + 9 N 4.06732326 -2.03292955 -1.79167845 + 10 H 3.43329964 0.41213788 0.18537160 + 11 H 1.19842606 -1.73986404 0.23198748 + 12 O 0.02950954 -0.42155890 2.11124961 + 13 I -2.81746134 -0.32092504 0.79543715 + 14 I -1.17210664 0.28123706 -1.28284573 + 15 H 3.97853849 -2.70410752 1.63043881 + 16 C 4.46263910 -1.75147588 1.80778547 + 17 H 4.10656437 -1.10795671 2.60348117 + 18 H 5.41459156 -1.54489765 1.33257652 + +Total System Charge 0.00000 + + *** GOStep20 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004301 0.000963 -0.002691 + 2 C 0.007016 -0.000798 -0.002270 + 3 C -0.004707 0.001406 -0.000478 + 4 C -0.000794 -0.000259 -0.000771 + 5 F 0.000587 0.000003 -0.000593 + 6 F 0.000111 -0.000008 0.000540 + 7 F -0.000299 0.000130 0.000194 + 8 C -0.001251 0.002360 0.005392 + 9 N 0.001282 -0.001508 -0.001485 + 10 H 0.000834 -0.000537 0.000736 + 11 H -0.000433 0.000177 0.000072 + 12 O -0.005378 0.000622 -0.003086 + 13 I 0.007380 -0.000232 0.002920 + 14 I 0.003353 -0.001735 0.003907 + 15 H 0.000042 -0.000062 0.000086 + 16 C -0.003105 -0.000759 -0.002304 + 17 H -0.000275 0.000148 0.000045 + 18 H -0.000064 0.000089 -0.000214 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Rebuilding optimization coordinates +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.99585E-01 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.39276E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.39276 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35855202 0.02449970 + 2 bnd 2 3 0 0 1.46566675 -0.02200302 + 3 bnd 3 4 0 0 1.57146045 -0.00134014 + 4 bnd 4 6 0 0 1.36941896 0.00208852 + 5 bnd 4 5 0 0 1.34512185 -0.00045656 + 6 bnd 4 7 0 0 1.37834530 0.00357446 + 7 bnd 1 8 0 0 1.42135948 0.00605996 + 8 bnd 8 9 0 0 1.16527197 0.00056395 + 9 bnd 1 10 0 0 1.08696441 -0.00169244 + 10 bnd 2 11 0 0 1.08718083 -0.00016670 + 11 bnd 3 12 0 0 1.22395801 0.00880671 + 12 bnd 13 14 0 0 2.71828090 -0.00835871 + 13 bnd 15 16 0 0 1.08319540 0.00026154 + 14 bnd 16 18 0 0 1.08384112 0.00075049 + 15 bnd 16 17 0 0 1.08353025 0.00022019 + 16 bnd 2 14 0 0 3.51924993 -0.17091137 + 17 bnd 12 13 0 0 3.13795041 -0.22093335 + 18 bnd 3 14 0 0 3.46936224 -0.01452884 + 19 bnd 1 16 0 0 2.71320534 -0.55767009 + 20 bnd 8 16 0 0 2.97365996 -0.29197316 + 21 bnd 2 16 0 0 3.22874539 -0.31074954 + 22 ang 2 1 8 0 122.02218931 -0.00974894 + 23 ang 2 1 10 0 121.98833415 -0.00320286 + 24 ang 2 1 16 0 99.50716301 0.08597140 + 25 ang 8 1 10 0 115.79847776 0.00003201 + 26 ang 8 1 16 0 85.99203866 0.08005429 + 27 ang 10 1 16 0 88.34856166 -0.02117120 + 28 ang 1 2 3 0 125.76822267 0.01484041 + 29 ang 1 2 11 0 120.34007300 -0.01548105 + 30 ang 1 2 14 0 118.94424684 -0.05545529 + 31 ang 1 2 16 0 55.97424383 -0.10698740 + 32 ang 3 2 11 0 113.62706075 0.00138561 + 33 ang 3 2 14 0 75.99350085 0.05328609 + 34 ang 3 2 16 0 108.29180618 0.05084270 + 35 ang 11 2 14 0 78.17507126 -0.00434755 + 36 ang 11 2 16 0 102.60113732 0.06120368 + 37 ang 2 3 4 0 118.72013389 -0.00144296 + 38 ang 2 3 12 0 122.90687589 0.00517816 + 39 ang 2 3 14 0 79.80797560 -0.05668526 + 40 ang 4 3 12 0 118.32892434 -0.00296355 + 41 ang 4 3 14 0 103.38532098 0.04517403 + 42 ang 12 3 14 0 89.48145396 -0.00310869 + 43 ang 3 4 6 0 112.49643563 -0.00115272 + 44 ang 3 4 5 0 111.57731777 0.00255519 + 45 ang 3 4 7 0 109.44036991 0.00594057 + 46 ang 6 4 5 0 108.02834852 -0.00210758 + 47 ang 6 4 7 0 107.04922206 -0.00234560 + 48 ang 5 4 7 0 108.05351957 -0.00328360 + 49 ang 1 8 16 0 65.53042220 -0.11250533 + 50 ang 9 8 16 0 115.56937331 0.10994513 + 51 ang 3 12 13 0 116.57701660 -0.00251952 + 52 ang 14 13 12 0 77.20497779 0.03260440 + 53 ang 13 14 2 0 92.52564238 -0.01420046 + 54 ang 13 14 3 0 75.74609972 -0.04349089 + 55 ang 15 16 18 0 119.23377712 -0.01107460 + 56 ang 15 16 17 0 119.71502079 -0.00836940 + 57 ang 15 16 1 0 91.95095419 0.07683889 + 58 ang 15 16 8 0 79.85943567 0.05445356 + 59 ang 15 16 2 0 78.91265653 0.06384047 + 60 ang 18 16 17 0 119.82908632 -0.01083404 + 61 ang 18 16 1 0 96.61771304 0.01042339 + 62 ang 18 16 8 0 80.32471260 -0.00647924 + 63 ang 18 16 2 0 121.10234760 0.03163087 + 64 ang 17 16 1 0 92.46032926 0.05000965 + 65 ang 17 16 8 0 120.85041564 0.08244482 + 66 ang 17 16 2 0 81.20949080 0.03417536 + 67 ang 8 16 2 0 45.93931735 0.04662783 + 68 dih 8 1 2 3 180.08604072 0.13090699 + 69 dih 8 1 2 11 6.38492930 0.12209745 + 70 dih 8 1 2 14 -86.61616109 0.17089788 + 71 dih 8 1 2 16 91.21195230 0.14784512 + 72 dih 10 1 2 3 -5.14842827 -0.04574035 + 73 dih 10 1 2 11 181.15046031 -0.05454989 + 74 dih 10 1 2 14 88.14936992 -0.00574946 + 75 dih 10 1 2 16 265.97748330 -0.02880222 + 76 dih 16 1 2 3 88.87408843 -0.01693813 + 77 dih 16 1 2 11 -84.82702299 -0.02574767 + 78 dih 16 1 2 14 182.17188662 0.02305276 + 79 dih 1 2 3 4 16.01758548 -0.05322513 + 80 dih 1 2 3 12 198.47454010 -0.07464714 + 81 dih 1 2 3 14 115.78762621 -0.03119597 + 82 dih 11 2 3 4 190.08533615 -0.04593665 + 83 dih 11 2 3 12 12.54229077 -0.06735866 + 84 dih 11 2 3 14 -70.14462312 -0.02390750 + 85 dih 14 2 3 4 260.22995927 -0.02202915 + 86 dih 14 2 3 12 82.68691389 -0.04345116 + 87 dih 16 2 3 4 76.79439522 -0.15290160 + 88 dih 16 2 3 12 259.25134984 -0.17432361 + 89 dih 16 2 3 14 176.56443595 -0.13087244 + 90 dih 2 3 4 6 46.03386550 0.05537777 + 91 dih 2 3 4 5 167.63495406 0.05367421 + 92 dih 2 3 4 7 -72.82788362 0.05507968 + 93 dih 12 3 4 6 223.69053243 0.07601048 + 94 dih 12 3 4 5 -14.70837902 0.07430693 + 95 dih 12 3 4 7 104.82878331 0.07571240 + 96 dih 14 3 4 6 -39.54915342 0.09725334 + 97 dih 14 3 4 5 82.05193513 0.09554979 + 98 dih 14 3 4 7 201.58909746 0.09695526 + 99 dih 2 1 8 16 261.28783885 -0.15097107 + 100 dih 10 1 8 16 86.21819486 0.01553487 + 101 dih 2 3 12 13 -85.87058606 0.00043477 + 102 dih 4 3 12 13 96.57726203 -0.02094224 + 103 dih 14 3 12 13 -8.38170448 -0.07049556 + 104 dih 12 13 14 2 14.03314530 -0.05293063 + 105 dih 12 13 14 3 -3.56054414 -0.03041247 + 106 dih 1 2 14 13 190.98247673 0.05171554 + 107 dih 1 2 14 3 236.60194038 -0.03986955 + 108 dih 3 2 14 13 -45.61946365 0.09158510 + 109 dih 11 2 14 13 72.69071283 0.07499355 + 110 dih 11 2 14 3 118.31017648 -0.01659154 + 111 dih 3 12 13 14 10.99791217 0.09142465 + 112 dih 2 3 14 13 132.54929146 0.08492182 + 113 dih 4 3 14 13 249.87750175 0.06993008 + 114 dih 4 3 14 2 117.32821029 -0.01499174 + 115 dih 12 3 14 13 8.93253198 0.07153631 + 116 dih 12 3 14 2 236.38324053 -0.01338551 + 117 dih 2 1 16 15 57.42865176 0.00795271 + 118 dih 2 1 16 18 177.15691500 0.00960263 + 119 dih 2 1 16 17 -62.43218772 0.00783928 + 120 dih 2 1 16 8 121.81754541 0.00425469 + 121 dih 8 1 16 15 -64.38889365 0.00369802 + 122 dih 8 1 16 18 55.33936959 0.00534795 + 123 dih 8 1 16 17 175.75026687 0.00358459 + 124 dih 8 1 16 2 238.18245459 -0.00425469 + 125 dih 10 1 16 15 179.60445230 0.00702219 + 126 dih 10 1 16 18 -60.66728446 0.00867211 + 127 dih 10 1 16 17 59.74361282 0.00690876 + 128 dih 10 1 16 8 243.99334595 0.00332417 + 129 dih 10 1 16 2 122.17580054 -0.00093052 + 130 dih 1 8 16 15 113.71922058 0.03215866 + 131 dih 1 8 16 18 235.98017683 0.00532288 + 132 dih 1 8 16 17 -4.94718064 0.00009893 + 133 dih 1 8 16 2 29.38750684 -0.00095040 + 134 dih 9 8 16 15 -67.17293065 0.04324086 + 135 dih 9 8 16 18 55.08802559 0.01640508 + 136 dih 9 8 16 17 174.16066812 0.01118113 + 137 dih 9 8 16 1 179.10784876 0.01108220 + 138 dih 9 8 16 2 208.49535560 0.01013180 + 139 dih 1 2 16 15 239.12091993 -0.01680192 + 140 dih 1 2 16 18 -3.29875256 0.01011465 + 141 dih 1 2 16 17 116.34046804 0.02328023 + 142 dih 1 2 16 8 -34.32047021 -0.00823307 + 143 dih 3 2 16 15 117.81489471 -0.00729294 + 144 dih 3 2 16 18 235.39522222 0.01962363 + 145 dih 3 2 16 17 -4.96555718 0.03278921 + 146 dih 3 2 16 1 238.69397478 0.00950898 + 147 dih 3 2 16 8 204.37350458 0.00127591 + 148 dih 11 2 16 15 -2.61111271 -0.06343149 + 149 dih 11 2 16 18 114.96921480 -0.03651492 + 150 dih 11 2 16 17 234.60843540 -0.02334934 + 151 dih 11 2 16 1 118.26796737 -0.04662957 + 152 dih 11 2 16 8 83.94749716 -0.05486265 + +---------------------------------------------------------------------- +Geometry Convergence after Step 20 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48217231 Hartree +energy change -0.00011384 0.00018000 T +constrained gradient max 0.00737982 0.00100000 F +constrained gradient rms 0.00235568 0.00066667 F +gradient max 0.00737982 +gradient rms 0.00235568 +cart. step max 0.04808323 0.01000000 F +cart. step rms 0.02026357 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.92222244 -0.53681511 -0.00425830 + 2 C 1.68307016 -0.80294426 0.49727402 + 3 C 0.94823088 0.02207065 1.45703911 + 4 C 1.42046858 1.50177448 1.69654247 + 5 F 0.50389623 2.21011573 2.38055247 + 6 F 1.68298051 2.16535413 0.52705996 + 7 F 2.59003459 1.49468212 2.42774606 + 8 C 3.52677287 -1.36338818 -0.99304672 + 9 N 4.02341398 -2.00985834 -1.81932141 + 10 H 3.43719344 0.39661612 0.20867339 + 11 H 1.19001092 -1.74342843 0.26404608 + 12 O 0.00517272 -0.39950575 2.11434302 + 13 I -2.84054519 -0.31649005 0.74735392 + 14 I -1.15286889 0.24995687 -1.31077522 + 15 H 4.00340913 -2.70362173 1.61699293 + 16 C 4.48273673 -1.74782660 1.79044665 + 17 H 4.13608088 -1.11174334 2.59629138 + 18 H 5.42662058 -1.53331008 1.30248276 + +Total System Charge 0.00000 + + *** GOStep21 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000659 -0.000440 0.000475 + 2 C 0.002402 0.000642 -0.000896 + 3 C -0.004969 0.000918 -0.002032 + 4 C -0.001369 0.000038 -0.000823 + 5 F -0.000056 0.000189 -0.000327 + 6 F 0.000479 0.000138 -0.000052 + 7 F 0.000521 -0.000226 0.000503 + 8 C 0.005831 -0.008132 -0.010550 + 9 N -0.006128 0.008884 0.011082 + 10 H -0.000006 0.000583 -0.000333 + 11 H -0.000275 0.000081 0.000215 + 12 O -0.004680 0.000502 -0.002685 + 13 I 0.006050 -0.000387 0.003393 + 14 I 0.003614 -0.001519 0.003285 + 15 H -0.000258 0.000005 -0.000332 + 16 C -0.001348 -0.001822 -0.000460 + 17 H -0.000495 0.000413 -0.000086 + 18 H 0.000029 0.000133 -0.000375 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.98879E-01 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.39249E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.39249 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36303256 0.02449970 + 2 bnd 2 3 0 0 1.46348467 -0.02200302 + 3 bnd 3 4 0 0 1.57158955 -0.00134014 + 4 bnd 4 6 0 0 1.37001453 0.00208852 + 5 bnd 4 5 0 0 1.34525904 -0.00045656 + 6 bnd 4 7 0 0 1.37934537 0.00357446 + 7 bnd 1 8 0 0 1.42351917 0.00605996 + 8 bnd 8 9 0 0 1.16073507 0.00056395 + 9 bnd 1 10 0 0 1.08711955 -0.00169244 + 10 bnd 2 11 0 0 1.08720428 -0.00016670 + 11 bnd 3 12 0 0 1.22439119 0.00880671 + 12 bnd 13 14 0 0 2.72121462 -0.00835871 + 13 bnd 15 16 0 0 1.08322919 0.00026154 + 14 bnd 16 18 0 0 1.08399393 0.00075049 + 15 bnd 16 17 0 0 1.08358568 0.00022019 + 16 bnd 2 14 0 0 3.52422944 -0.17091137 + 17 bnd 12 13 0 0 3.15811039 -0.22093335 + 18 bnd 3 14 0 0 3.48243428 -0.01452884 + 19 bnd 1 16 0 0 2.66884236 -0.55767009 + 20 bnd 8 16 0 0 2.96807937 -0.29197316 + 21 bnd 2 16 0 0 3.22540400 -0.31074954 + 22 ang 2 1 8 0 121.89073933 -0.00974894 + 23 ang 2 1 10 0 121.75071407 -0.00320286 + 24 ang 2 1 16 0 101.27638703 0.08597140 + 25 ang 8 1 10 0 115.68622551 0.00003201 + 26 ang 8 1 16 0 87.43812041 0.08005429 + 27 ang 10 1 16 0 88.90642511 -0.02117120 + 28 ang 1 2 3 0 125.99537771 0.01484041 + 29 ang 1 2 11 0 120.14953828 -0.01548105 + 30 ang 1 2 14 0 118.97691273 -0.05545529 + 31 ang 1 2 16 0 54.23988466 -0.10698740 + 32 ang 3 2 11 0 113.61729709 0.00138561 + 33 ang 3 2 14 0 76.34817460 0.05328609 + 34 ang 3 2 16 0 109.75808443 0.05084270 + 35 ang 11 2 14 0 77.49332322 -0.00434755 + 36 ang 11 2 16 0 103.07595391 0.06120368 + 37 ang 2 3 4 0 118.67481669 -0.00144296 + 38 ang 2 3 12 0 123.00458055 0.00517816 + 39 ang 2 3 14 0 79.54904646 -0.05668526 + 40 ang 4 3 12 0 118.28206622 -0.00296355 + 41 ang 4 3 14 0 103.93405428 0.04517403 + 42 ang 12 3 14 0 89.11184252 -0.00310869 + 43 ang 3 4 6 0 112.55238878 -0.00115272 + 44 ang 3 4 5 0 111.62421857 0.00255519 + 45 ang 3 4 7 0 109.31307403 0.00594057 + 46 ang 6 4 5 0 108.03210869 -0.00210758 + 47 ang 6 4 7 0 107.00981378 -0.00234560 + 48 ang 5 4 7 0 108.11238135 -0.00328360 + 49 ang 1 8 16 0 63.93327153 -0.11250533 + 50 ang 9 8 16 0 117.23475740 0.10994513 + 51 ang 3 12 13 0 116.91155086 -0.00251952 + 52 ang 14 13 12 0 76.93854356 0.03260440 + 53 ang 13 14 2 0 92.80034321 -0.01420046 + 54 ang 13 14 3 0 76.08057128 -0.04349089 + 55 ang 15 16 18 0 119.19847402 -0.01107460 + 56 ang 15 16 17 0 119.70140549 -0.00836940 + 57 ang 15 16 1 0 91.94625397 0.07683889 + 58 ang 15 16 8 0 79.72329307 0.05445356 + 59 ang 15 16 2 0 79.05861939 0.06384047 + 60 ang 18 16 17 0 119.81292154 -0.01083404 + 61 ang 18 16 1 0 96.69763842 0.01042339 + 62 ang 18 16 8 0 80.36684940 -0.00647924 + 63 ang 18 16 2 0 121.15514751 0.03163087 + 64 ang 17 16 1 0 92.67540451 0.05000965 + 65 ang 17 16 8 0 121.22241561 0.08244482 + 66 ang 17 16 2 0 81.28687394 0.03417536 + 67 ang 8 16 2 0 46.09124486 0.04662783 + 68 dih 8 1 2 3 183.56393742 0.13090699 + 69 dih 8 1 2 11 9.53766855 0.12209745 + 70 dih 8 1 2 14 -82.49029924 0.17089788 + 71 dih 8 1 2 16 94.03606590 0.14784512 + 72 dih 10 1 2 3 -6.24034743 -0.04574035 + 73 dih 10 1 2 11 179.73338370 -0.05454989 + 74 dih 10 1 2 14 87.70541591 -0.00574946 + 75 dih 10 1 2 16 264.23178104 -0.02880222 + 76 dih 16 1 2 3 89.52787153 -0.01693813 + 77 dih 16 1 2 11 -84.49839734 -0.02574767 + 78 dih 16 1 2 14 183.47363486 0.02305276 + 79 dih 1 2 3 4 15.82273826 -0.05322513 + 80 dih 1 2 3 12 198.12166721 -0.07464714 + 81 dih 1 2 3 14 116.08861412 -0.03119597 + 82 dih 11 2 3 4 190.18605725 -0.04593665 + 83 dih 11 2 3 12 12.48498621 -0.06735866 + 84 dih 11 2 3 14 -69.54806689 -0.02390750 + 85 dih 14 2 3 4 259.73412414 -0.02202915 + 86 dih 14 2 3 12 82.03305310 -0.04345116 + 87 dih 16 2 3 4 75.38753379 -0.15290160 + 88 dih 16 2 3 12 257.68646275 -0.17432361 + 89 dih 16 2 3 14 175.65340966 -0.13087244 + 90 dih 2 3 4 6 45.59042154 0.05537777 + 91 dih 2 3 4 5 167.27100995 0.05367421 + 92 dih 2 3 4 7 -73.17232398 0.05507968 + 93 dih 12 3 4 6 223.40118751 0.07601048 + 94 dih 12 3 4 5 -14.91822408 0.07430693 + 95 dih 12 3 4 7 104.63844198 0.07571240 + 96 dih 14 3 4 6 -39.97467971 0.09725334 + 97 dih 14 3 4 5 81.70590871 0.09554979 + 98 dih 14 3 4 7 201.26257477 0.09695526 + 99 dih 2 1 8 16 258.30538689 -0.15097107 + 100 dih 10 1 8 16 87.55161137 0.01553487 + 101 dih 2 3 12 13 -85.15640850 0.00043477 + 102 dih 4 3 12 13 97.13398315 -0.02094224 + 103 dih 14 3 12 13 -8.24125515 -0.07049556 + 104 dih 12 13 14 2 14.02085872 -0.05293063 + 105 dih 12 13 14 3 -3.48672655 -0.03041247 + 106 dih 1 2 14 13 190.51653718 0.05171554 + 107 dih 1 2 14 3 236.16177913 -0.03986955 + 108 dih 3 2 14 13 -45.64524195 0.09158510 + 109 dih 11 2 14 13 72.79028358 0.07499355 + 110 dih 11 2 14 3 118.43552553 -0.01659154 + 111 dih 3 12 13 14 10.85292495 0.09142465 + 112 dih 2 3 14 13 132.62707086 0.08492182 + 113 dih 4 3 14 13 249.81830499 0.06993008 + 114 dih 4 3 14 2 117.19123413 -0.01499174 + 115 dih 12 3 14 13 8.79084195 0.07153631 + 116 dih 12 3 14 2 236.16377110 -0.01338551 + 117 dih 2 1 16 15 57.80038802 0.00795271 + 118 dih 2 1 16 18 177.50064518 0.00960263 + 119 dih 2 1 16 17 -62.06043425 0.00783928 + 120 dih 2 1 16 8 122.02695206 0.00425469 + 121 dih 8 1 16 15 -64.22656404 0.00369802 + 122 dih 8 1 16 18 55.47369313 0.00534795 + 123 dih 8 1 16 17 175.91261369 0.00358459 + 124 dih 8 1 16 2 237.97304794 -0.00425469 + 125 dih 10 1 16 15 180.00028093 0.00702219 + 126 dih 10 1 16 18 -60.29946191 0.00867211 + 127 dih 10 1 16 17 60.13945866 0.00690876 + 128 dih 10 1 16 8 244.22684496 0.00332417 + 129 dih 10 1 16 2 122.19989291 -0.00093052 + 130 dih 1 8 16 15 113.84045548 0.03215866 + 131 dih 1 8 16 18 236.09322089 0.00532288 + 132 dih 1 8 16 17 -4.77593611 0.00009893 + 133 dih 1 8 16 2 29.18917478 -0.00095040 + 134 dih 9 8 16 15 -67.52551120 0.04324086 + 135 dih 9 8 16 18 54.72725421 0.01640508 + 136 dih 9 8 16 17 173.85809721 0.01118113 + 137 dih 9 8 16 1 178.63403332 0.01108220 + 138 dih 9 8 16 2 207.82320811 0.01013180 + 139 dih 1 2 16 15 239.47037778 -0.01680192 + 140 dih 1 2 16 18 -2.90098116 0.01011465 + 141 dih 1 2 16 17 116.77496245 0.02328023 + 142 dih 1 2 16 8 -34.32083044 -0.00823307 + 143 dih 3 2 16 15 118.74720605 -0.00729294 + 144 dih 3 2 16 18 236.37584711 0.01962363 + 145 dih 3 2 16 17 -3.94820928 0.03278921 + 146 dih 3 2 16 1 239.27682827 0.00950898 + 147 dih 3 2 16 8 204.95599783 0.00127591 + 148 dih 11 2 16 15 -2.61500724 -0.06343149 + 149 dih 11 2 16 18 115.01363382 -0.03651492 + 150 dih 11 2 16 17 234.68957742 -0.02334934 + 151 dih 11 2 16 1 117.91461497 -0.04662957 + 152 dih 11 2 16 8 83.59378453 -0.05486265 + +---------------------------------------------------------------------- +Geometry Convergence after Step 21 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48242918 Hartree +energy change -0.00025687 0.00018000 F +constrained gradient max 0.01105605 0.00100000 F +constrained gradient rms 0.00333947 0.00066667 F +gradient max 0.01105605 +gradient rms 0.00333947 +cart. step max 0.05034289 0.01000000 F +cart. step rms 0.02032949 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.93032491 -0.55981298 0.03495111 + 2 C 1.68010259 -0.81028449 0.52900766 + 3 C 0.93955987 0.02628441 1.47052239 + 4 C 1.42243134 1.50323183 1.70634492 + 5 F 0.50196533 2.22716700 2.36863002 + 6 F 1.71341376 2.15516871 0.53643311 + 7 F 2.58005405 1.48842158 2.45782029 + 8 C 3.50396707 -1.36786456 -0.98996845 + 9 N 3.97513213 -1.99217123 -1.84401572 + 10 H 3.44070652 0.37970801 0.23189783 + 11 H 1.18224185 -1.74814822 0.29534099 + 12 O -0.01964273 -0.37986095 2.11516085 + 13 I -2.85683231 -0.30563427 0.69701104 + 14 I -1.12704411 0.21560751 -1.34112430 + 15 H 4.02721076 -2.69862163 1.60456843 + 16 C 4.49872486 -1.73759577 1.77050355 + 17 H 4.16233696 -1.10887998 2.58646376 + 18 H 5.43424770 -1.51507673 1.26989506 + +Total System Charge 0.00000 + + *** GOStep22 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003529 -0.001668 0.003240 + 2 C -0.000580 0.002345 -0.000279 + 3 C -0.005260 0.000399 -0.003458 + 4 C -0.001860 0.000283 -0.000906 + 5 F -0.000532 0.000355 -0.000154 + 6 F 0.000772 0.000187 -0.000417 + 7 F 0.001103 -0.000507 0.000741 + 8 C 0.009256 -0.013841 -0.021392 + 9 N -0.009968 0.014582 0.019097 + 10 H -0.000720 0.001356 -0.001099 + 11 H -0.000097 0.000003 0.000324 + 12 O -0.004154 0.000436 -0.002349 + 13 I 0.004988 -0.000511 0.003806 + 14 I 0.003868 -0.001341 0.002823 + 15 H -0.000596 0.000118 -0.000775 + 16 C 0.000882 -0.003046 0.001583 + 17 H -0.000722 0.000679 -0.000269 + 18 H 0.000091 0.000171 -0.000516 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.006) has overlap with TSRC: 0.38706E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38706 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36743690 0.01569594 + 2 bnd 2 3 0 0 1.46106161 -0.02056131 + 3 bnd 3 4 0 0 1.57167135 -0.00204460 + 4 bnd 4 6 0 0 1.37054226 0.00011726 + 5 bnd 4 5 0 0 1.34534805 -0.00200692 + 6 bnd 4 7 0 0 1.38022640 0.00026807 + 7 bnd 1 8 0 0 1.42564821 0.00046355 + 8 bnd 8 9 0 0 1.15808120 0.03843966 + 9 bnd 1 10 0 0 1.08718769 -0.00286045 + 10 bnd 2 11 0 0 1.08722298 -0.00011497 + 11 bnd 3 12 0 0 1.22498262 0.00925457 + 12 bnd 13 14 0 0 2.72357410 -0.01644917 + 13 bnd 15 16 0 0 1.08325006 -0.00021343 + 14 bnd 16 18 0 0 1.08412480 0.00002946 + 15 bnd 16 17 0 0 1.08361960 -0.00028169 + 16 bnd 2 14 0 0 3.52560925 -0.18897986 + 17 bnd 12 13 0 0 3.17274380 -0.25344722 + 18 bnd 3 14 0 0 3.49457471 -0.02095008 + 19 bnd 1 16 0 0 2.61900610 -0.54799664 + 20 bnd 8 16 0 0 2.95743975 -0.31189232 + 21 bnd 2 16 0 0 3.21649650 -0.33649221 + 22 ang 2 1 8 0 121.58800749 -0.00770107 + 23 ang 2 1 10 0 121.46985086 -0.00029904 + 24 ang 2 1 16 0 103.04538003 0.07205165 + 25 ang 8 1 10 0 115.54055698 -0.00067483 + 26 ang 8 1 16 0 88.88574328 0.06937659 + 27 ang 10 1 16 0 89.28075897 -0.04505534 + 28 ang 1 2 3 0 126.25301148 0.00827786 + 29 ang 1 2 11 0 119.93530802 -0.01264134 + 30 ang 1 2 14 0 118.88265434 -0.05477683 + 31 ang 1 2 16 0 52.48816489 -0.09449122 + 32 ang 3 2 11 0 113.59790358 0.00455422 + 33 ang 3 2 14 0 76.79978233 0.05688273 + 34 ang 3 2 16 0 111.13108523 0.02730597 + 35 ang 11 2 14 0 76.84434078 -0.00223090 + 36 ang 11 2 16 0 103.62330532 0.06643146 + 37 ang 2 3 4 0 118.62238053 -0.00225080 + 38 ang 2 3 12 0 123.10377791 0.00480095 + 39 ang 2 3 14 0 79.18072719 -0.06135915 + 40 ang 4 3 12 0 118.24116395 -0.00181145 + 41 ang 4 3 14 0 104.56644557 0.04981258 + 42 ang 12 3 14 0 88.75644470 -0.00226803 + 43 ang 3 4 6 0 112.59146571 -0.00240061 + 44 ang 3 4 5 0 111.67433742 0.00277938 + 45 ang 3 4 7 0 109.22589548 0.01133534 + 46 ang 6 4 5 0 108.02978723 -0.00344568 + 47 ang 6 4 7 0 106.96516195 -0.00264765 + 48 ang 5 4 7 0 108.15495776 -0.00619961 + 49 ang 1 8 16 0 62.30052326 -0.10221440 + 50 ang 9 8 16 0 118.95413364 0.09659895 + 51 ang 3 12 13 0 117.20931856 -0.00323529 + 52 ang 14 13 12 0 76.76295113 0.03794173 + 53 ang 13 14 2 0 93.04126535 -0.01881977 + 54 ang 13 14 3 0 76.29845017 -0.04871527 + 55 ang 15 16 18 0 119.14180416 -0.01172470 + 56 ang 15 16 17 0 119.66697567 -0.00988443 + 57 ang 15 16 1 0 92.10825181 0.08616286 + 58 ang 15 16 8 0 79.71888277 0.06044415 + 59 ang 15 16 2 0 79.35111889 0.07369947 + 60 ang 18 16 17 0 119.76849831 -0.01239511 + 61 ang 18 16 1 0 96.80355097 0.01126180 + 62 ang 18 16 8 0 80.42048447 -0.00355845 + 63 ang 18 16 2 0 121.25061498 0.03403663 + 64 ang 17 16 1 0 92.99050966 0.05672061 + 65 ang 17 16 8 0 121.72848064 0.08976488 + 66 ang 17 16 2 0 81.45061856 0.03764569 + 67 ang 8 16 2 0 46.28556284 0.04817285 + 68 dih 8 1 2 3 186.87399896 0.09023508 + 69 dih 8 1 2 11 12.54171193 0.08777590 + 70 dih 8 1 2 14 -78.47309381 0.13175235 + 71 dih 8 1 2 16 96.83694268 0.12671749 + 72 dih 10 1 2 3 -7.24260251 -0.02840933 + 73 dih 10 1 2 11 178.42511046 -0.03086850 + 74 dih 10 1 2 14 87.41030472 0.01310795 + 75 dih 10 1 2 16 262.72034122 0.00807309 + 76 dih 16 1 2 3 90.03705628 -0.03648242 + 77 dih 16 1 2 11 -84.29523076 -0.03894159 + 78 dih 16 1 2 14 184.68996351 0.00503486 + 79 dih 1 2 3 4 15.50829241 -0.05333171 + 80 dih 1 2 3 12 197.62633804 -0.07386333 + 81 dih 1 2 3 14 116.30987612 -0.02838041 + 82 dih 11 2 3 4 190.14944093 -0.05199256 + 83 dih 11 2 3 12 12.26748656 -0.07252417 + 84 dih 11 2 3 14 -69.04897536 -0.02704126 + 85 dih 14 2 3 4 259.19841629 -0.02495130 + 86 dih 14 2 3 12 81.31646192 -0.04548291 + 87 dih 16 2 3 4 73.76465463 -0.15252097 + 88 dih 16 2 3 12 255.88270026 -0.17305259 + 89 dih 16 2 3 14 174.56623834 -0.12756967 + 90 dih 2 3 4 6 45.37096394 0.05598756 + 91 dih 2 3 4 5 167.11358024 0.05181137 + 92 dih 2 3 4 7 -73.30237662 0.05325518 + 93 dih 12 3 4 6 223.35702012 0.07573571 + 94 dih 12 3 4 5 -14.90036359 0.07155951 + 95 dih 12 3 4 7 104.68367956 0.07300333 + 96 dih 14 3 4 6 -40.09007566 0.10096577 + 97 dih 14 3 4 5 81.65254063 0.09678957 + 98 dih 14 3 4 7 201.23658378 0.09823339 + 99 dih 2 1 8 16 255.34052986 -0.12795943 + 100 dih 10 1 8 16 88.67010494 -0.01625527 + 101 dih 2 3 12 13 -84.52199314 0.00639441 + 102 dih 4 3 12 13 97.58843290 -0.01405004 + 103 dih 14 3 12 13 -8.30764818 -0.06953212 + 104 dih 12 13 14 2 13.85875939 -0.05157799 + 105 dih 12 13 14 3 -3.50280530 -0.03014556 + 106 dih 1 2 14 13 190.23007011 0.05769854 + 107 dih 1 2 14 3 235.64622793 -0.03419348 + 108 dih 3 2 14 13 -45.41615782 0.09189202 + 109 dih 11 2 14 13 73.07896686 0.07659555 + 110 dih 11 2 14 3 118.49512469 -0.01529647 + 111 dih 3 12 13 14 10.97647007 0.09003553 + 112 dih 2 3 14 13 132.94120434 0.08358118 + 113 dih 4 3 14 13 249.95728672 0.06657056 + 114 dih 4 3 14 2 117.01608238 -0.01701062 + 115 dih 12 3 14 13 8.86321886 0.07015917 + 116 dih 12 3 14 2 235.92201452 -0.01342201 + 117 dih 2 1 16 15 58.17106616 0.01322507 + 118 dih 2 1 16 18 177.85073511 0.01573245 + 119 dih 2 1 16 17 -61.68955071 0.01355771 + 120 dih 2 1 16 8 122.22730642 0.00439271 + 121 dih 8 1 16 15 -64.05624025 0.00883237 + 122 dih 8 1 16 18 55.62342869 0.01133974 + 123 dih 8 1 16 17 176.08314287 0.00916500 + 124 dih 8 1 16 2 237.77269358 -0.00439271 + 125 dih 10 1 16 15 180.38035969 0.00996115 + 126 dih 10 1 16 18 -59.93997136 0.01246852 + 127 dih 10 1 16 17 60.51974282 0.01029379 + 128 dih 10 1 16 8 244.43659995 0.00112878 + 129 dih 10 1 16 2 122.20929353 -0.00326393 + 130 dih 1 8 16 15 114.03751933 0.04092181 + 131 dih 1 8 16 18 236.21416882 0.01057848 + 132 dih 1 8 16 17 -4.60017679 0.00624591 + 133 dih 1 8 16 2 28.99433339 -0.00008295 + 134 dih 9 8 16 15 -67.62536203 0.05892019 + 135 dih 9 8 16 18 54.55128746 0.02857685 + 136 dih 9 8 16 17 173.73694186 0.02424429 + 137 dih 9 8 16 1 178.33711864 0.01799838 + 138 dih 9 8 16 2 207.33145204 0.01791542 + 139 dih 1 2 16 15 239.76074011 -0.01493150 + 140 dih 1 2 16 18 -2.49653670 0.01715088 + 141 dih 1 2 16 17 117.24323224 0.03097637 + 142 dih 1 2 16 8 -34.33831892 -0.00764064 + 143 dih 3 2 16 15 119.59177732 -0.01107384 + 144 dih 3 2 16 18 237.33450051 0.02100854 + 145 dih 3 2 16 17 -2.92573055 0.03483403 + 146 dih 3 2 16 1 239.83103721 0.00385766 + 147 dih 3 2 16 8 205.49271829 -0.00378298 + 148 dih 11 2 16 15 -2.77022607 -0.06286484 + 149 dih 11 2 16 18 114.97249712 -0.03078246 + 150 dih 11 2 16 17 234.71226606 -0.01695697 + 151 dih 11 2 16 1 117.46903382 -0.04793334 + 152 dih 11 2 16 8 83.13071490 -0.05557398 + +---------------------------------------------------------------------- +Geometry Convergence after Step 22 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48244066 Hartree +energy change -0.00001148 0.00018000 T +constrained gradient max 0.02140829 0.00100000 F +constrained gradient rms 0.00543738 0.00066667 F +gradient max 0.02140829 +gradient rms 0.00543738 +cart. step max 0.01923662 0.01000000 F +cart. step rms 0.00558912 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.92816624 -0.55801772 0.03581095 + 2 C 1.67795179 -0.80699184 0.52881104 + 3 C 0.93896228 0.02974267 1.47046127 + 4 C 1.42770694 1.50432912 1.70907006 + 5 F 0.51059740 2.23074966 2.37292341 + 6 F 1.72000941 2.15662957 0.53999211 + 7 F 2.58562243 1.48527817 2.45899803 + 8 C 3.50088350 -1.36543234 -0.99025128 + 9 N 3.96823283 -1.99900137 -1.85296685 + 10 H 3.44277386 0.37759729 0.23903676 + 11 H 1.17907017 -1.74376982 0.29282852 + 12 O -0.02211516 -0.37483480 2.11375721 + 13 I -2.87606893 -0.31229533 0.68535242 + 14 I -1.13901357 0.20610254 -1.34735591 + 15 H 4.03600898 -2.69867390 1.60309315 + 16 C 4.50439154 -1.73699281 1.77319991 + 17 H 4.16605806 -1.11327398 2.59196664 + 18 H 5.43966280 -1.50950687 1.27471509 + +Total System Charge 0.00000 + + *** GOStep23 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001911 -0.001501 0.004315 + 2 C -0.000026 0.003289 0.000024 + 3 C -0.004388 0.000673 -0.004666 + 4 C -0.001431 -0.000027 -0.000798 + 5 F -0.000186 0.000301 -0.000359 + 6 F 0.000848 -0.000002 0.000104 + 7 F 0.000676 -0.000167 0.000314 + 8 C -0.005683 0.007562 0.006917 + 9 N 0.005662 -0.007087 -0.010112 + 10 H -0.000726 0.000959 -0.000821 + 11 H 0.000097 -0.000174 0.000366 + 12 O -0.004466 -0.000156 -0.001552 + 13 I 0.004487 -0.000469 0.003436 + 14 I 0.003582 -0.001324 0.002796 + 15 H -0.000502 0.000262 -0.000657 + 16 C 0.000702 -0.002664 0.001335 + 17 H -0.000512 0.000408 -0.000352 + 18 H -0.000044 0.000119 -0.000289 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.044) has overlap with TSRC: 0.21260E+00 +Hessian eigenvector 2( -0.001) has overlap with TSRC: 0.29690E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.29690 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36677481 0.01958521 + 2 bnd 2 3 0 0 1.46045721 -0.02003251 + 3 bnd 3 4 0 0 1.57169039 -0.00072836 + 4 bnd 4 6 0 0 1.37028459 0.00110246 + 5 bnd 4 5 0 0 1.34516839 -0.00161553 + 6 bnd 4 7 0 0 1.37968227 0.00016999 + 7 bnd 1 8 0 0 1.42573740 0.00203150 + 8 bnd 8 9 0 0 1.16794831 -0.00732907 + 9 bnd 1 10 0 0 1.08696696 -0.00243777 + 10 bnd 2 11 0 0 1.08725508 0.00005857 + 11 bnd 3 12 0 0 1.22522751 0.00698376 + 12 bnd 13 14 0 0 2.72360071 -0.00638484 + 13 bnd 15 16 0 0 1.08312006 -0.00049336 + 14 bnd 16 18 0 0 1.08396000 -0.00014755 + 15 bnd 16 17 0 0 1.08345451 -0.00041970 + 16 bnd 2 14 0 0 3.53293879 -0.08429196 + 17 bnd 12 13 0 0 3.19206885 -0.00991192 + 18 bnd 3 14 0 0 3.50559269 0.09900108 + 19 bnd 1 16 0 0 2.62545022 -0.45782076 + 20 bnd 8 16 0 0 2.96340143 -0.20364124 + 21 bnd 2 16 0 0 3.22523908 -0.19732972 + 22 ang 2 1 8 0 121.59210965 -0.00876761 + 23 ang 2 1 10 0 121.49453530 -0.00240339 + 24 ang 2 1 16 0 103.21867044 0.09787336 + 25 ang 8 1 10 0 115.58404910 0.00162126 + 26 ang 8 1 16 0 88.89810108 0.08096751 + 27 ang 10 1 16 0 88.77212607 -0.07349144 + 28 ang 1 2 3 0 126.23153118 0.01987112 + 29 ang 1 2 11 0 119.89261316 -0.02259649 + 30 ang 1 2 14 0 119.04899299 -0.03926213 + 31 ang 1 2 16 0 52.41642202 -0.10862829 + 32 ang 3 2 11 0 113.66574156 0.00489110 + 33 ang 3 2 14 0 76.97692618 0.06582203 + 34 ang 3 2 16 0 111.09208197 0.05298849 + 35 ang 11 2 14 0 76.46442883 -0.04686596 + 36 ang 11 2 16 0 103.73360644 0.07180869 + 37 ang 2 3 4 0 118.55916345 0.00368644 + 38 ang 2 3 12 0 123.11037081 0.00415965 + 39 ang 2 3 14 0 79.07601327 -0.06316435 + 40 ang 4 3 12 0 118.29555566 -0.00716219 + 41 ang 4 3 14 0 105.02024887 0.08904670 + 42 ang 12 3 14 0 88.49172339 -0.03562629 + 43 ang 3 4 6 0 112.54640387 -0.00156146 + 44 ang 3 4 5 0 111.68904792 -0.00141542 + 45 ang 3 4 7 0 109.30206391 0.00997164 + 46 ang 6 4 5 0 108.02371330 -0.00464965 + 47 ang 6 4 7 0 106.93485986 0.00336736 + 48 ang 5 4 7 0 108.14372904 -0.00587919 + 49 ang 1 8 16 0 62.34945240 -0.10411290 + 50 ang 9 8 16 0 119.03217967 0.10911751 + 51 ang 3 12 13 0 117.38078289 0.02451823 + 52 ang 14 13 12 0 76.55442132 0.00654553 + 53 ang 13 14 2 0 93.30262085 0.01234812 + 54 ang 13 14 3 0 76.61865838 -0.00719854 + 55 ang 15 16 18 0 119.15875552 -0.00694617 + 56 ang 15 16 17 0 119.65507158 -0.01063388 + 57 ang 15 16 1 0 92.01485998 0.06321201 + 58 ang 15 16 8 0 79.53885250 0.01527799 + 59 ang 15 16 2 0 79.42388426 0.08188547 + 60 ang 18 16 17 0 119.74560818 -0.01073875 + 61 ang 18 16 1 0 96.86026497 0.00687665 + 62 ang 18 16 8 0 80.62035819 0.02391011 + 63 ang 18 16 2 0 121.21108904 0.01959253 + 64 ang 17 16 1 0 93.10095458 0.05812495 + 65 ang 17 16 8 0 121.78844573 0.08428108 + 66 ang 17 16 2 0 81.48393631 0.01862037 + 67 ang 8 16 2 0 46.15485924 0.03037045 + 68 dih 8 1 2 3 186.90952399 0.13801924 + 69 dih 8 1 2 11 12.52503165 0.11218730 + 70 dih 8 1 2 14 -78.07531016 0.21036511 + 71 dih 8 1 2 16 96.96545364 0.15659958 + 72 dih 10 1 2 3 -6.83817124 0.00753031 + 73 dih 10 1 2 11 178.77733643 -0.01830162 + 74 dih 10 1 2 14 88.17699462 0.07987619 + 75 dih 10 1 2 16 263.21775842 0.02611066 + 76 dih 16 1 2 3 89.94407034 -0.01858035 + 77 dih 16 1 2 11 -84.44042199 -0.04441228 + 78 dih 16 1 2 14 184.95923620 0.05376553 + 79 dih 1 2 3 4 15.36769110 -0.07068136 + 80 dih 1 2 3 12 197.55575411 -0.08956219 + 81 dih 1 2 3 14 116.63911613 -0.00232967 + 82 dih 11 2 3 4 190.05313926 -0.04796074 + 83 dih 11 2 3 12 12.24120227 -0.06684156 + 84 dih 11 2 3 14 -68.67543570 0.02039096 + 85 dih 14 2 3 4 258.72857497 -0.06835170 + 86 dih 14 2 3 12 80.91663798 -0.08723252 + 87 dih 16 2 3 4 73.51080175 -0.17112798 + 88 dih 16 2 3 12 255.69886476 -0.19000880 + 89 dih 16 2 3 14 174.78222678 -0.10277629 + 90 dih 2 3 4 6 45.49723281 0.08085221 + 91 dih 2 3 4 5 167.21009676 0.07265462 + 92 dih 2 3 4 7 -73.16065676 0.07096345 + 93 dih 12 3 4 6 223.41580946 0.09912705 + 94 dih 12 3 4 5 -14.87132658 0.09092945 + 95 dih 12 3 4 7 104.75791989 0.08923829 + 96 dih 14 3 4 6 -40.06694366 0.10591254 + 97 dih 14 3 4 5 81.64592029 0.09771494 + 98 dih 14 3 4 7 201.27516676 0.09602378 + 99 dih 2 1 8 16 255.12723009 -0.16560463 + 100 dih 10 1 8 16 88.11052999 -0.04253849 + 101 dih 2 3 12 13 -84.12601123 0.05028334 + 102 dih 4 3 12 13 98.05660655 0.03122118 + 103 dih 14 3 12 13 -8.21885605 -0.04989112 + 104 dih 12 13 14 2 13.84991720 -0.04320809 + 105 dih 12 13 14 3 -3.45882755 -0.02057270 + 106 dih 1 2 14 13 190.07621297 0.01583246 + 107 dih 1 2 14 3 235.56420454 -0.05293649 + 108 dih 3 2 14 13 -45.48799156 0.06876895 + 109 dih 11 2 14 13 73.16133393 0.06819531 + 110 dih 11 2 14 3 118.64932549 -0.00057364 + 111 dih 3 12 13 14 10.90138306 0.06863101 + 112 dih 2 3 14 13 132.96364889 0.07191703 + 113 dih 4 3 14 13 249.85651409 0.05759657 + 114 dih 4 3 14 2 116.89286520 -0.01432046 + 115 dih 12 3 14 13 8.79647940 0.05151413 + 116 dih 12 3 14 2 235.83283051 -0.02040290 + 117 dih 2 1 16 15 58.47600525 0.07957946 + 118 dih 2 1 16 18 178.16427537 0.08294853 + 119 dih 2 1 16 17 -61.37295769 0.08215992 + 120 dih 2 1 16 8 122.25634467 0.00564549 + 121 dih 8 1 16 15 -63.78033941 0.07393397 + 122 dih 8 1 16 18 55.90793070 0.07730304 + 123 dih 8 1 16 17 176.37069764 0.07651443 + 124 dih 8 1 16 2 237.74365533 -0.00564549 + 125 dih 10 1 16 15 180.59804178 0.07090719 + 126 dih 10 1 16 18 -59.71368811 0.07427625 + 127 dih 10 1 16 17 60.74907883 0.07348764 + 128 dih 10 1 16 8 244.37838119 -0.00302678 + 129 dih 10 1 16 2 122.12203652 -0.00867227 + 130 dih 1 8 16 15 114.25777189 0.09178305 + 131 dih 1 8 16 18 236.44447954 0.07196077 + 132 dih 1 8 16 17 -4.26460689 0.08498842 + 133 dih 1 8 16 2 28.92971232 -0.00524556 + 134 dih 9 8 16 15 -66.96083479 0.16951334 + 135 dih 9 8 16 18 55.22587286 0.14969106 + 136 dih 9 8 16 17 174.51678643 0.16271871 + 137 dih 9 8 16 1 178.78139332 0.07773029 + 138 dih 9 8 16 2 207.71110564 0.07248473 + 139 dih 1 2 16 15 240.06779081 0.05457833 + 140 dih 1 2 16 18 -2.13114324 0.09563496 + 141 dih 1 2 16 17 117.59511416 0.09749413 + 142 dih 1 2 16 8 -34.33516123 -0.00667318 + 143 dih 3 2 16 15 119.89998251 0.05924151 + 144 dih 3 2 16 18 237.70104846 0.10029815 + 145 dih 3 2 16 17 -2.57269414 0.10215732 + 146 dih 3 2 16 1 239.83219170 0.00466319 + 147 dih 3 2 16 8 205.49703047 -0.00200999 + 148 dih 11 2 16 15 -2.58994595 -0.00734734 + 149 dih 11 2 16 18 115.21112000 0.03370930 + 150 dih 11 2 16 17 234.93737740 0.03556846 + 151 dih 11 2 16 1 117.34226324 -0.06192566 + 152 dih 11 2 16 8 83.00710201 -0.06859884 + +---------------------------------------------------------------------- +Geometry Convergence after Step 23 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48267315 Hartree +energy change -0.00023249 0.00018000 F +constrained gradient max 0.01013807 0.00100000 F +constrained gradient rms 0.00302136 0.00066667 F +gradient max 0.01013807 +gradient rms 0.00302136 +cart. step max 0.04413482 0.01000000 F +cart. step rms 0.01626728 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.92658584 -0.54036336 0.01021141 + 2 C 1.68235672 -0.79609357 0.50719295 + 3 C 0.94685413 0.03362489 1.46105953 + 4 C 1.42324713 1.51227002 1.70107849 + 5 F 0.50131976 2.22592428 2.37237789 + 6 F 1.70038004 2.17031389 0.53160177 + 7 F 2.58439489 1.50267348 2.44531400 + 8 C 3.51555937 -1.35926277 -0.99555707 + 9 N 3.99746956 -1.99219112 -1.83691938 + 10 H 3.44633287 0.39005509 0.22394514 + 11 H 1.18512512 -1.73360103 0.27063741 + 12 O -0.00161628 -0.38260543 2.11379616 + 13 I -2.89808538 -0.32702465 0.71140578 + 14 I -1.17956639 0.21914983 -1.32979071 + 15 H 4.01962943 -2.71138744 1.61940620 + 16 C 4.51080389 -1.76187287 1.79359475 + 17 H 4.17683253 -1.12432930 2.60346506 + 18 H 5.45127733 -1.55364170 1.29662319 + +Total System Charge 0.00000 + + *** GOStep24 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003544 -0.001577 0.002203 + 2 C -0.000460 0.002241 0.000346 + 3 C -0.003841 0.000894 -0.003980 + 4 C -0.000955 0.000136 -0.000587 + 5 F -0.000405 0.000102 -0.000246 + 6 F 0.000422 0.000228 -0.000390 + 7 F 0.000637 -0.000264 0.000868 + 8 C 0.010044 -0.014549 -0.020733 + 9 N -0.010773 0.015312 0.019437 + 10 H -0.000489 0.000659 -0.000665 + 11 H 0.000195 -0.000185 0.000322 + 12 O -0.003789 0.000061 -0.001402 + 13 I 0.003958 -0.000400 0.002892 + 14 I 0.003224 -0.001310 0.002649 + 15 H -0.000244 0.000120 -0.000483 + 16 C -0.000768 -0.001842 0.000156 + 17 H -0.000281 0.000331 -0.000221 + 18 H -0.000022 0.000041 -0.000166 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.041) has overlap with TSRC: 0.76210E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.07621 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36399952 -0.01408762 + 2 bnd 2 3 0 0 1.46262033 0.00972262 + 3 bnd 3 4 0 0 1.57192582 -0.00186595 + 4 bnd 4 6 0 0 1.37021902 -0.00224427 + 5 bnd 4 5 0 0 1.34532351 0.00044875 + 6 bnd 4 7 0 0 1.37921815 0.00223501 + 7 bnd 1 8 0 0 1.42444947 0.00206902 + 8 bnd 8 9 0 0 1.15789735 0.13435677 + 9 bnd 1 10 0 0 1.08696715 0.00225869 + 10 bnd 2 11 0 0 1.08725251 -0.00016170 + 11 bnd 3 12 0 0 1.22429936 -0.00061680 + 12 bnd 13 14 0 0 2.72361840 -0.00396138 + 13 bnd 15 16 0 0 1.08313061 0.00105591 + 14 bnd 16 18 0 0 1.08389633 0.00102374 + 15 bnd 16 17 0 0 1.08346139 0.00099166 + 16 bnd 2 14 0 0 3.54906072 -0.10009206 + 17 bnd 12 13 0 0 3.21858995 -0.35147539 + 18 bnd 3 14 0 0 3.51353508 -0.23879797 + 19 bnd 1 16 0 0 2.67997919 0.10845539 + 20 bnd 8 16 0 0 2.98864089 -0.02655303 + 21 bnd 2 16 0 0 3.25387041 -0.07870262 + 22 ang 2 1 8 0 121.77922407 0.00503362 + 23 ang 2 1 10 0 121.66923675 0.00203253 + 24 ang 2 1 16 0 102.19918220 -0.07965995 + 25 ang 8 1 10 0 115.67212843 -0.00258764 + 26 ang 8 1 16 0 87.90303374 -0.05020711 + 27 ang 10 1 16 0 88.66148830 0.08213951 + 28 ang 1 2 3 0 126.15508094 -0.02301605 + 29 ang 1 2 11 0 119.97097642 0.02457319 + 30 ang 1 2 14 0 119.56163534 -0.00261513 + 31 ang 1 2 16 0 53.61312422 0.07019439 + 32 ang 3 2 11 0 113.64500549 -0.00398625 + 33 ang 3 2 14 0 76.68968981 -0.05473996 + 34 ang 3 2 16 0 110.34456445 -0.04747784 + 35 ang 11 2 14 0 76.42382739 0.08224256 + 36 ang 11 2 16 0 103.15706270 -0.04145640 + 37 ang 2 3 4 0 118.73752013 -0.02075310 + 38 ang 2 3 12 0 122.98455356 0.00439459 + 39 ang 2 3 14 0 79.41295968 0.04293049 + 40 ang 4 3 12 0 118.24070773 0.01610522 + 41 ang 4 3 14 0 104.77545244 -0.10334450 + 42 ang 12 3 14 0 88.42894879 0.05956885 + 43 ang 3 4 6 0 112.50246854 0.00228942 + 44 ang 3 4 5 0 111.56140349 0.01292082 + 45 ang 3 4 7 0 109.32908858 -0.00952499 + 46 ang 6 4 5 0 108.04286518 0.00406104 + 47 ang 6 4 7 0 107.07469763 -0.01578298 + 48 ang 5 4 7 0 108.14156271 0.00516410 + 49 ang 1 8 16 0 63.65281081 0.04913430 + 50 ang 9 8 16 0 117.76811191 -0.06818945 + 51 ang 3 12 13 0 117.32246230 -0.04519545 + 52 ang 14 13 12 0 76.24245409 0.03503830 + 53 ang 13 14 2 0 93.64260458 -0.04239461 + 54 ang 13 14 3 0 77.05509414 -0.05293464 + 55 ang 15 16 18 0 119.21903539 -0.00155701 + 56 ang 15 16 17 0 119.75358716 0.00680140 + 57 ang 15 16 1 0 91.40291718 -0.00977771 + 58 ang 15 16 8 0 79.45534795 0.04159517 + 59 ang 15 16 2 0 78.60499165 -0.05699645 + 60 ang 18 16 17 0 119.81073967 0.00642178 + 61 ang 18 16 1 0 96.90580171 -0.00248448 + 62 ang 18 16 8 0 80.51232599 -0.05020789 + 63 ang 18 16 2 0 121.06071957 0.00400332 + 64 ang 17 16 1 0 92.69366675 -0.04035636 + 65 ang 17 16 8 0 121.04240252 -0.04418712 + 66 ang 17 16 2 0 81.54215614 0.00457262 + 67 ang 8 16 2 0 45.70037356 0.00774238 + 68 dih 8 1 2 3 184.95262807 -0.10878392 + 69 dih 8 1 2 11 10.81418502 -0.07990048 + 70 dih 8 1 2 14 -80.07743343 -0.19938578 + 71 dih 8 1 2 16 95.15776614 -0.10911229 + 72 dih 10 1 2 3 -6.24859286 -0.04768173 + 73 dih 10 1 2 11 179.61296409 -0.01879829 + 74 dih 10 1 2 14 88.72134564 -0.13828359 + 75 dih 10 1 2 16 263.95654521 -0.04801010 + 76 dih 16 1 2 3 89.79486193 0.00032837 + 77 dih 16 1 2 11 -84.34358112 0.02921181 + 78 dih 16 1 2 14 184.76480043 -0.09027349 + 79 dih 1 2 3 4 15.91548214 0.05176375 + 80 dih 1 2 3 12 198.17561829 0.05845537 + 81 dih 1 2 3 14 117.06692631 -0.04206052 + 82 dih 11 2 3 4 190.37341278 0.02624964 + 83 dih 11 2 3 12 12.63354893 0.03294126 + 84 dih 11 2 3 14 -68.47514305 -0.06757463 + 85 dih 14 2 3 4 258.84855583 0.09382427 + 86 dih 14 2 3 12 81.10869199 0.10051588 + 87 dih 16 2 3 4 75.07345135 0.10843899 + 88 dih 16 2 3 12 257.33358750 0.11513061 + 89 dih 16 2 3 14 176.22489552 0.01461472 + 90 dih 2 3 4 6 45.28987624 -0.06218243 + 91 dih 2 3 4 5 166.90255541 -0.04583250 + 92 dih 2 3 4 7 -73.53339081 -0.03749454 + 93 dih 12 3 4 6 223.13792905 -0.06880316 + 94 dih 12 3 4 5 -15.24939178 -0.05245324 + 95 dih 12 3 4 7 104.31466201 -0.04411527 + 96 dih 14 3 4 6 -40.57677253 -0.05288509 + 97 dih 14 3 4 5 81.03590663 -0.03653516 + 98 dih 14 3 4 7 200.59996042 -0.02819719 + 99 dih 2 1 8 16 256.93484060 0.12507884 + 100 dih 10 1 8 16 87.50484535 0.06732729 + 101 dih 2 3 12 13 -84.47843561 -0.10658596 + 102 dih 4 3 12 13 97.77108413 -0.09906189 + 103 dih 14 3 12 13 -8.18305548 -0.01609931 + 104 dih 12 13 14 2 13.88079247 -0.00067765 + 105 dih 12 13 14 3 -3.44132545 -0.00861228 + 106 dih 1 2 14 13 189.99957268 0.06880069 + 107 dih 1 2 14 3 235.75020544 0.05377532 + 108 dih 3 2 14 13 -45.75063276 0.01502537 + 109 dih 11 2 14 13 73.00775774 -0.00154727 + 110 dih 11 2 14 3 118.75839050 -0.01657264 + 111 dih 3 12 13 14 10.89265774 0.01286454 + 112 dih 2 3 14 13 132.81905517 -0.00066846 + 113 dih 4 3 14 13 249.98395652 -0.00634818 + 114 dih 4 3 14 2 117.16490135 -0.00567972 + 115 dih 12 3 14 13 8.82024810 0.01364646 + 116 dih 12 3 14 2 236.00119293 0.01431492 + 117 dih 2 1 16 15 57.52895809 -0.12073822 + 118 dih 2 1 16 18 177.18753776 -0.12407282 + 119 dih 2 1 16 17 -62.34680606 -0.12430347 + 120 dih 2 1 16 8 122.09060775 -0.00431640 + 121 dih 8 1 16 15 -64.56164966 -0.11642182 + 122 dih 8 1 16 18 55.09693001 -0.11975641 + 123 dih 8 1 16 17 175.56258619 -0.11998706 + 124 dih 8 1 16 2 237.90939225 0.00431640 + 125 dih 10 1 16 15 179.68583002 -0.10959004 + 126 dih 10 1 16 18 -60.65559031 -0.11292463 + 127 dih 10 1 16 17 59.81006588 -0.11315528 + 128 dih 10 1 16 8 244.24747969 0.00683178 + 129 dih 10 1 16 2 122.15687194 0.01114818 + 130 dih 1 8 16 15 113.32340216 -0.11084336 + 131 dih 1 8 16 18 235.63544178 -0.10955870 + 132 dih 1 8 16 17 -5.17528122 -0.13763557 + 133 dih 1 8 16 2 29.01350877 0.00897598 + 134 dih 9 8 16 15 -68.27108895 -0.21262754 + 135 dih 9 8 16 18 54.04095067 -0.21134288 + 136 dih 9 8 16 17 173.23022767 -0.23941975 + 137 dih 9 8 16 1 178.40550889 -0.10178418 + 138 dih 9 8 16 2 207.41901766 -0.09280820 + 139 dih 1 2 16 15 239.35806947 -0.10974735 + 140 dih 1 2 16 18 -3.25983542 -0.14415503 + 141 dih 1 2 16 17 116.55278965 -0.13314678 + 142 dih 1 2 16 8 -34.32066979 0.00193660 + 143 dih 3 2 16 15 118.80251565 -0.10827981 + 144 dih 3 2 16 18 236.18461076 -0.14268749 + 145 dih 3 2 16 17 -4.00276417 -0.13167924 + 146 dih 3 2 16 1 239.44444618 0.00146754 + 147 dih 3 2 16 8 205.12377639 0.00340414 + 148 dih 11 2 16 15 -2.93037406 -0.06084762 + 149 dih 11 2 16 18 114.45172105 -0.09525530 + 150 dih 11 2 16 17 234.26434612 -0.08424705 + 151 dih 11 2 16 1 117.71155647 0.04889973 + 152 dih 11 2 16 8 83.39088668 0.05083632 + +---------------------------------------------------------------------- +Geometry Convergence after Step 24 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48282464 Hartree +energy change -0.00015149 0.00018000 T +constrained gradient max 0.02074966 0.00100000 F +constrained gradient rms 0.00543652 0.00066667 F +gradient max 0.02074966 +gradient rms 0.00543652 +cart. step max 0.04138614 0.01000000 F +cart. step rms 0.01350492 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91907906 -0.52293247 -0.00949577 + 2 C 1.68171146 -0.78317609 0.49198919 + 3 C 0.95202321 0.03929374 1.45729592 + 4 C 1.42668757 1.51786435 1.70234220 + 5 F 0.51004731 2.22461776 2.38803600 + 6 F 1.68754760 2.18148221 0.53284013 + 7 F 2.59558439 1.50873061 2.43185687 + 8 C 3.51965691 -1.35313037 -0.99787793 + 9 N 4.00996953 -2.00238054 -1.83331612 + 10 H 3.44755732 0.39922090 0.21756563 + 11 H 1.18326493 -1.71886498 0.25077169 + 12 O 0.00949282 -0.38380479 2.11244238 + 13 I -2.93906313 -0.34031484 0.70744149 + 14 I -1.22095253 0.21376442 -1.33110522 + 15 H 4.02079383 -2.71905123 1.63205477 + 16 C 4.52465365 -1.77728668 1.81166816 + 17 H 4.19317101 -1.13485258 2.61866105 + 18 H 5.46767562 -1.57754118 1.31627210 + +Total System Charge 0.00000 + + *** GOStep25 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000140 -0.001012 0.002123 + 2 C 0.001749 0.003086 0.000590 + 3 C -0.002480 0.000253 -0.003789 + 4 C -0.000447 0.000058 -0.000243 + 5 F -0.000313 0.000225 -0.000220 + 6 F 0.000537 -0.000183 0.000143 + 7 F -0.000183 -0.000053 0.000096 + 8 C -0.002975 0.003264 0.004020 + 9 N 0.002794 -0.003060 -0.004720 + 10 H -0.000262 0.000027 -0.000202 + 11 H 0.000317 -0.000195 0.000090 + 12 O -0.002574 0.000043 -0.001347 + 13 I 0.003105 -0.000254 0.001864 + 14 I 0.002440 -0.001324 0.002680 + 15 H -0.000035 0.000101 -0.000189 + 16 C -0.001808 -0.001023 -0.000884 + 17 H 0.000013 0.000053 -0.000088 + 18 H -0.000017 -0.000005 0.000076 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.043) has overlap with TSRC: 0.18631E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.01863 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36025457 -0.01085318 + 2 bnd 2 3 0 0 1.46311950 0.00755279 + 3 bnd 3 4 0 0 1.57210845 -0.00232512 + 4 bnd 4 6 0 0 1.36973418 -0.00200982 + 5 bnd 4 5 0 0 1.34532737 0.00050426 + 6 bnd 4 7 0 0 1.37789508 0.00327431 + 7 bnd 1 8 0 0 1.42366485 0.00282584 + 8 bnd 8 9 0 0 1.16614288 0.13706406 + 9 bnd 1 10 0 0 1.08683622 0.00210982 + 10 bnd 2 11 0 0 1.08726653 -0.00018001 + 11 bnd 3 12 0 0 1.22335308 0.00032580 + 12 bnd 13 14 0 0 2.72297273 -0.00348653 + 13 bnd 15 16 0 0 1.08307717 0.00102451 + 14 bnd 16 18 0 0 1.08379240 0.00107295 + 15 bnd 16 17 0 0 1.08343890 0.00091006 + 16 bnd 2 14 0 0 3.56973694 -0.12851074 + 17 bnd 12 13 0 0 3.26648145 -0.41382312 + 18 bnd 3 14 0 0 3.53941302 -0.27207034 + 19 bnd 1 16 0 0 2.73274813 0.02684498 + 20 bnd 8 16 0 0 3.01388060 -0.06409229 + 21 bnd 2 16 0 0 3.28818016 -0.12942104 + 22 ang 2 1 8 0 121.87892418 0.00471584 + 23 ang 2 1 10 0 121.84564954 0.00041917 + 24 ang 2 1 16 0 101.59226576 -0.06945048 + 25 ang 8 1 10 0 115.76594717 -0.00324234 + 26 ang 8 1 16 0 86.97028569 -0.03634744 + 27 ang 10 1 16 0 87.96781971 0.08741112 + 28 ang 1 2 3 0 126.11102679 -0.02263247 + 29 ang 1 2 11 0 119.99204101 0.02373681 + 30 ang 1 2 14 0 119.86500079 -0.00611656 + 31 ang 1 2 16 0 54.50144281 0.05639866 + 32 ang 3 2 11 0 113.67228455 -0.00354306 + 33 ang 3 2 14 0 76.96352529 -0.05729567 + 34 ang 3 2 16 0 109.65480912 -0.03795860 + 35 ang 11 2 14 0 75.77474765 0.08890188 + 36 ang 11 2 16 0 103.01607384 -0.03766630 + 37 ang 2 3 4 0 118.74731746 -0.02093678 + 38 ang 2 3 12 0 122.89811395 0.00533531 + 39 ang 2 3 14 0 79.28783391 0.04384412 + 40 ang 4 3 12 0 118.32159769 0.01529974 + 41 ang 4 3 14 0 105.17699850 -0.10597710 + 42 ang 12 3 14 0 88.04828594 0.06245152 + 43 ang 3 4 6 0 112.33839563 0.00386560 + 44 ang 3 4 5 0 111.58052213 0.01338298 + 45 ang 3 4 7 0 109.41587332 -0.01046919 + 46 ang 6 4 5 0 108.08445560 0.00375327 + 47 ang 6 4 7 0 107.07950721 -0.01652094 + 48 ang 5 4 7 0 108.15796922 0.00501656 + 49 ang 1 8 16 0 64.88441854 0.03097130 + 50 ang 9 8 16 0 116.69767340 -0.05045874 + 51 ang 3 12 13 0 117.41995754 -0.04437140 + 52 ang 14 13 12 0 75.82795877 0.03925870 + 53 ang 13 14 2 0 94.23755284 -0.04914180 + 54 ang 13 14 3 0 77.73397683 -0.06044240 + 55 ang 15 16 18 0 119.29060538 -0.00260208 + 56 ang 15 16 17 0 119.78731471 0.00606269 + 57 ang 15 16 1 0 90.87533910 -0.00170832 + 58 ang 15 16 8 0 79.20193185 0.04403450 + 59 ang 15 16 2 0 78.11821044 -0.04805601 + 60 ang 18 16 17 0 119.82783899 0.00579214 + 61 ang 18 16 1 0 97.00777257 -0.00341985 + 62 ang 18 16 8 0 80.68291358 -0.05064648 + 63 ang 18 16 2 0 120.87217442 0.00686776 + 64 ang 17 16 1 0 92.54764261 -0.03654195 + 65 ang 17 16 8 0 120.58881127 -0.03580022 + 66 ang 17 16 2 0 81.67090752 0.00315956 + 67 ang 8 16 2 0 45.17187242 0.01492784 + 68 dih 8 1 2 3 183.16001297 -0.08282547 + 69 dih 8 1 2 11 8.96477404 -0.05385025 + 70 dih 8 1 2 14 -81.27815618 -0.17933522 + 71 dih 8 1 2 16 93.67169548 -0.08620924 + 72 dih 10 1 2 3 -5.37612390 -0.05711215 + 73 dih 10 1 2 11 180.42863716 -0.02813693 + 74 dih 10 1 2 14 90.18570694 -0.15362190 + 75 dih 10 1 2 16 265.13555861 -0.06049592 + 76 dih 16 1 2 3 89.48831749 0.00338377 + 77 dih 16 1 2 11 -84.70692145 0.03235899 + 78 dih 16 1 2 14 185.05014833 -0.09312598 + 79 dih 1 2 3 4 16.08652561 0.04824675 + 80 dih 1 2 3 12 198.21204094 0.05630898 + 81 dih 1 2 3 14 117.63104490 -0.04809248 + 82 dih 11 2 3 4 190.59815612 0.02257523 + 83 dih 11 2 3 12 12.72367145 0.03063746 + 84 dih 11 2 3 14 -67.85732459 -0.07376400 + 85 dih 14 2 3 4 258.45548071 0.09633923 + 86 dih 14 2 3 12 80.58099604 0.10440146 + 87 dih 16 2 3 4 75.90816705 0.09400403 + 88 dih 16 2 3 12 258.03368238 0.10206626 + 89 dih 16 2 3 14 177.45268634 -0.00233520 + 90 dih 2 3 4 6 45.46651389 -0.06428135 + 91 dih 2 3 4 5 167.02932317 -0.04686075 + 92 dih 2 3 4 7 -73.31735256 -0.03903362 + 93 dih 12 3 4 6 223.43921773 -0.07216656 + 94 dih 12 3 4 5 -14.99797299 -0.05474596 + 95 dih 12 3 4 7 104.65535128 -0.04691883 + 96 dih 14 3 4 6 -40.46991750 -0.05460665 + 97 dih 14 3 4 5 81.09289179 -0.03718605 + 98 dih 14 3 4 7 200.74621605 -0.02935891 + 99 dih 2 1 8 16 258.22596520 0.10442206 + 100 dih 10 1 8 16 86.27439491 0.08005248 + 101 dih 2 3 12 13 -84.12881720 -0.10824128 + 102 dih 4 3 12 13 97.98812427 -0.09936595 + 103 dih 14 3 12 13 -8.22485001 -0.01488475 + 104 dih 12 13 14 2 13.72979811 0.00157933 + 105 dih 12 13 14 3 -3.45025215 -0.00815397 + 106 dih 1 2 14 13 189.84089350 0.06975141 + 107 dih 1 2 14 3 235.62348873 0.05483945 + 108 dih 3 2 14 13 -45.78259523 0.01491196 + 109 dih 11 2 14 13 73.15523602 -0.00286171 + 110 dih 11 2 14 3 118.93783125 -0.01777368 + 111 dih 3 12 13 14 11.05071431 0.01007708 + 112 dih 2 3 14 13 132.99300414 -0.00319142 + 113 dih 4 3 14 13 250.11273761 -0.00869164 + 114 dih 4 3 14 2 117.11973348 -0.00550021 + 115 dih 12 3 14 13 8.96851545 0.01091867 + 116 dih 12 3 14 2 235.97551131 0.01411009 + 117 dih 2 1 16 15 57.13904458 -0.11163730 + 118 dih 2 1 16 18 176.79939215 -0.11489335 + 119 dih 2 1 16 17 -62.72946310 -0.11526317 + 120 dih 2 1 16 8 121.93928858 -0.00229065 + 121 dih 8 1 16 15 -64.80024400 -0.10934665 + 122 dih 8 1 16 18 54.86010357 -0.11260270 + 123 dih 8 1 16 17 175.33124832 -0.11297252 + 124 dih 8 1 16 2 238.06071142 0.00229065 + 125 dih 10 1 16 15 179.25805624 -0.10045363 + 126 dih 10 1 16 18 -61.08159619 -0.10370968 + 127 dih 10 1 16 17 59.38954856 -0.10407950 + 128 dih 10 1 16 8 244.05830024 0.00889303 + 129 dih 10 1 16 2 122.11901167 0.01118367 + 130 dih 1 8 16 15 112.92265779 -0.10150566 + 131 dih 1 8 16 18 235.33493069 -0.10195959 + 132 dih 1 8 16 17 -5.42020114 -0.12988394 + 133 dih 1 8 16 2 29.00490173 0.00878004 + 134 dih 9 8 16 15 -68.39388349 -0.20449203 + 135 dih 9 8 16 18 54.01838941 -0.20494597 + 136 dih 9 8 16 17 173.26325758 -0.23287031 + 137 dih 9 8 16 1 178.68345871 -0.10298637 + 138 dih 9 8 16 2 207.68836045 -0.09420633 + 139 dih 1 2 16 15 239.12410839 -0.10341448 + 140 dih 1 2 16 18 -3.70174010 -0.13360718 + 141 dih 1 2 16 17 116.17637999 -0.12372449 + 142 dih 1 2 16 8 -34.36163648 0.00212594 + 143 dih 3 2 16 15 118.19728926 -0.09712842 + 144 dih 3 2 16 18 235.37144077 -0.12732112 + 145 dih 3 2 16 17 -4.75043914 -0.11743842 + 146 dih 3 2 16 1 239.07318087 0.00628606 + 147 dih 3 2 16 8 204.71154439 0.00841201 + 148 dih 11 2 16 15 -3.14510960 -0.05647091 + 149 dih 11 2 16 18 114.02904190 -0.08666361 + 150 dih 11 2 16 17 233.90716200 -0.07678092 + 151 dih 11 2 16 1 117.73078200 0.04694357 + 152 dih 11 2 16 8 83.36914553 0.04906951 + +---------------------------------------------------------------------- +Geometry Convergence after Step 25 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48330146 Hartree +energy change -0.00047682 0.00018000 F +constrained gradient max 0.00474563 0.00100000 F +constrained gradient rms 0.00170468 0.00066667 F +gradient max 0.00474563 +gradient rms 0.00170468 +cart. step max 0.04148181 0.01000000 F +cart. step rms 0.01380848 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91375245 -0.50463005 -0.02969510 + 2 C 1.68238436 -0.77366227 0.47695064 + 3 C 0.95637771 0.04081149 1.45416488 + 4 C 1.42368704 1.52215450 1.69840537 + 5 F 0.50983251 2.22029050 2.39639014 + 6 F 1.66531651 2.18971788 0.52714887 + 7 F 2.60072427 1.51992230 2.41396109 + 8 C 3.52956786 -1.34467653 -0.99980712 + 9 N 4.03844514 -1.99983107 -1.82076483 + 10 H 3.44287499 0.41615049 0.20253403 + 11 H 1.18460261 -1.70953116 0.23500551 + 12 O 0.02386289 -0.39223127 2.11629237 + 13 I -2.96162835 -0.34607821 0.71773834 + 14 I -1.25314577 0.21851524 -1.32569575 + 15 H 4.00687887 -2.72730143 1.64995808 + 16 C 4.53407470 -1.79822946 1.82913074 + 17 H 4.21213015 -1.14072973 2.62795989 + 18 H 5.47916262 -1.61902299 1.32976542 + +Total System Charge 0.00000 + + *** GOStep26 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000241 0.000230 0.001365 + 2 C 0.002445 0.002467 0.000344 + 3 C -0.001702 0.000247 -0.002841 + 4 C -0.000184 0.000014 -0.000380 + 5 F -0.000212 0.000208 -0.000311 + 6 F 0.000494 -0.000139 0.000125 + 7 F -0.000271 -0.000022 0.000081 + 8 C -0.004769 0.004396 0.007172 + 9 N 0.004754 -0.004986 -0.007189 + 10 H -0.000044 0.000100 -0.000115 + 11 H -0.000107 0.000047 -0.000007 + 12 O -0.002675 -0.000401 -0.000784 + 13 I 0.002669 -0.000173 0.001321 + 14 I 0.001982 -0.001298 0.002538 + 15 H 0.000033 -0.000051 -0.000127 + 16 C -0.002346 -0.000708 -0.001242 + 17 H 0.000062 0.000080 0.000031 + 18 H 0.000112 -0.000010 0.000018 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.041) has overlap with TSRC: 0.72938E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.07294 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35843130 -0.00549946 + 2 bnd 2 3 0 0 1.46471869 0.00387107 + 3 bnd 3 4 0 0 1.57238943 -0.00293285 + 4 bnd 4 6 0 0 1.36962310 -0.00161202 + 5 bnd 4 5 0 0 1.34525341 0.00047643 + 6 bnd 4 7 0 0 1.37747654 0.00457177 + 7 bnd 1 8 0 0 1.42338471 0.00355759 + 8 bnd 8 9 0 0 1.16711402 0.13396372 + 9 bnd 1 10 0 0 1.08707766 0.00173463 + 10 bnd 2 11 0 0 1.08727857 -0.00021596 + 11 bnd 3 12 0 0 1.22291567 0.00199631 + 12 bnd 13 14 0 0 2.72273784 -0.00371660 + 13 bnd 15 16 0 0 1.08314958 0.00092866 + 14 bnd 16 18 0 0 1.08382280 0.00107538 + 15 bnd 16 17 0 0 1.08355074 0.00073966 + 16 bnd 2 14 0 0 3.58486922 -0.17052572 + 17 bnd 12 13 0 0 3.29715657 -0.49884820 + 18 bnd 3 14 0 0 3.55544621 -0.31332040 + 19 bnd 1 16 0 0 2.78461437 -0.10291002 + 20 bnd 8 16 0 0 3.03605561 -0.12467637 + 21 bnd 2 16 0 0 3.31817221 -0.20795341 + 22 ang 2 1 8 0 121.97075248 0.00419507 + 23 ang 2 1 10 0 121.95717753 -0.00186136 + 24 ang 2 1 16 0 100.74785975 -0.05228367 + 25 ang 8 1 10 0 115.77939170 -0.00380960 + 26 ang 8 1 16 0 85.93118617 -0.01459942 + 27 ang 10 1 16 0 88.14663267 0.08654522 + 28 ang 1 2 3 0 126.01549382 -0.02145057 + 29 ang 1 2 11 0 120.16382579 0.02102831 + 30 ang 1 2 14 0 119.99440309 -0.01112477 + 31 ang 1 2 16 0 55.53575388 0.03372124 + 32 ang 3 2 11 0 113.58827256 -0.00199107 + 33 ang 3 2 14 0 77.03844699 -0.05813039 + 34 ang 3 2 16 0 109.01417512 -0.02509232 + 35 ang 11 2 14 0 75.60735487 0.09544826 + 36 ang 11 2 16 0 102.61301762 -0.02861547 + 37 ang 2 3 4 0 118.69755946 -0.02005698 + 38 ang 2 3 12 0 122.83911983 0.00637213 + 39 ang 2 3 14 0 79.29155412 0.04254230 + 40 ang 4 3 12 0 118.43258341 0.01334951 + 41 ang 4 3 14 0 105.01385169 -0.10513990 + 42 ang 12 3 14 0 88.11741885 0.06404260 + 43 ang 3 4 6 0 112.25826068 0.00564070 + 44 ang 3 4 5 0 111.56860736 0.01371175 + 45 ang 3 4 7 0 109.45789307 -0.01106928 + 46 ang 6 4 5 0 108.09558635 0.00338086 + 47 ang 6 4 7 0 107.11395277 -0.01733124 + 48 ang 5 4 7 0 108.16675248 0.00457408 + 49 ang 1 8 16 0 66.18725759 0.00240066 + 50 ang 9 8 16 0 115.29661378 -0.02210771 + 51 ang 3 12 13 0 117.11891112 -0.04096034 + 52 ang 14 13 12 0 75.70417194 0.04486915 + 53 ang 13 14 2 0 94.53370253 -0.05813598 + 54 ang 13 14 3 0 78.04137948 -0.07033664 + 55 ang 15 16 18 0 119.34269940 -0.00412513 + 56 ang 15 16 17 0 119.85587015 0.00427097 + 57 ang 15 16 1 0 90.27675871 0.01297293 + 58 ang 15 16 8 0 79.22034483 0.04568130 + 59 ang 15 16 2 0 77.24063776 -0.02884149 + 60 ang 18 16 17 0 119.89621488 0.00426333 + 61 ang 18 16 1 0 97.06670573 -0.00502413 + 62 ang 18 16 8 0 80.47335769 -0.04774275 + 63 ang 18 16 2 0 120.70344976 0.01133640 + 64 ang 17 16 1 0 92.14038101 -0.02766748 + 65 ang 17 16 8 0 119.86678212 -0.01929685 + 66 ang 17 16 2 0 81.81982302 0.00017800 + 67 ang 8 16 2 0 44.75037471 0.02616799 + 68 dih 8 1 2 3 181.31401796 -0.04545530 + 69 dih 8 1 2 11 7.22163604 -0.01686015 + 70 dih 8 1 2 14 -82.97952897 -0.14617719 + 71 dih 8 1 2 16 91.91067671 -0.04955346 + 72 dih 10 1 2 3 -5.16305405 -0.06582826 + 73 dih 10 1 2 11 180.74456403 -0.03723311 + 74 dih 10 1 2 14 90.54339902 -0.16655016 + 75 dih 10 1 2 16 265.43360470 -0.06992643 + 76 dih 16 1 2 3 89.40334125 0.00409816 + 77 dih 16 1 2 11 -84.68904067 0.03269331 + 78 dih 16 1 2 14 185.10979432 -0.09662373 + 79 dih 1 2 3 4 16.46877250 0.04138436 + 80 dih 1 2 3 12 198.51878765 0.05043092 + 81 dih 1 2 3 14 117.83278980 -0.05475840 + 82 dih 11 2 3 4 190.89649738 0.01583536 + 83 dih 11 2 3 12 12.94651253 0.02488192 + 84 dih 11 2 3 14 -67.73948532 -0.08030740 + 85 dih 14 2 3 4 258.63598270 0.09614276 + 86 dih 14 2 3 12 80.68599785 0.10518932 + 87 dih 16 2 3 4 77.16225266 0.06739980 + 88 dih 16 2 3 12 259.21226781 0.07644637 + 89 dih 16 2 3 14 178.52626996 -0.02874296 + 90 dih 2 3 4 6 45.51568270 -0.06701100 + 91 dih 2 3 4 5 167.02695078 -0.04855799 + 92 dih 2 3 4 7 -73.28872589 -0.04146801 + 93 dih 12 3 4 6 223.55704408 -0.07576449 + 94 dih 12 3 4 5 -14.93168784 -0.05731148 + 95 dih 12 3 4 7 104.75263549 -0.05022150 + 96 dih 14 3 4 6 -40.32710896 -0.05644747 + 97 dih 14 3 4 5 81.18415911 -0.03799446 + 98 dih 14 3 4 7 200.86848244 -0.03090448 + 99 dih 2 1 8 16 259.86382056 0.07065625 + 100 dih 10 1 8 16 85.96516852 0.08978097 + 101 dih 2 3 12 13 -84.35250457 -0.10535819 + 102 dih 4 3 12 13 97.69235331 -0.09556774 + 103 dih 14 3 12 13 -8.38583197 -0.01266565 + 104 dih 12 13 14 2 13.55052896 0.00492895 + 105 dih 12 13 14 3 -3.52399431 -0.00723639 + 106 dih 1 2 14 13 189.99642987 0.06873338 + 107 dih 1 2 14 3 235.67910334 0.05423203 + 108 dih 3 2 14 13 -45.68267347 0.01450134 + 109 dih 11 2 14 13 73.19837239 -0.00385416 + 110 dih 11 2 14 3 118.88104586 -0.01835550 + 111 dih 3 12 13 14 11.32771714 0.00569120 + 112 dih 2 3 14 13 133.19190791 -0.00679970 + 113 dih 4 3 14 13 250.27288262 -0.01168709 + 114 dih 4 3 14 2 117.08097471 -0.00488738 + 115 dih 12 3 14 13 9.24622447 0.00643163 + 116 dih 12 3 14 2 236.05431656 0.01323134 + 117 dih 2 1 16 15 55.93656158 -0.08826226 + 118 dih 2 1 16 18 175.56594859 -0.09098218 + 119 dih 2 1 16 17 -63.95458653 -0.09167310 + 120 dih 2 1 16 8 121.78950554 0.00089026 + 121 dih 8 1 16 15 -65.85294395 -0.08915252 + 122 dih 8 1 16 18 53.77644306 -0.09187244 + 123 dih 8 1 16 17 174.25590793 -0.09256336 + 124 dih 8 1 16 2 238.21049446 -0.00089026 + 125 dih 10 1 16 15 178.13653547 -0.07832820 + 126 dih 10 1 16 18 -62.23407753 -0.08104812 + 127 dih 10 1 16 17 58.24538735 -0.08173904 + 128 dih 10 1 16 8 243.98947942 0.01082432 + 129 dih 10 1 16 2 122.19997388 0.00993406 + 130 dih 1 8 16 15 111.73924007 -0.07766499 + 131 dih 1 8 16 18 234.27067898 -0.08118320 + 132 dih 1 8 16 17 -6.62286705 -0.10693006 + 133 dih 1 8 16 2 29.05198020 0.00834662 + 134 dih 9 8 16 15 -69.86632573 -0.17776438 + 135 dih 9 8 16 18 52.66511318 -0.18128259 + 136 dih 9 8 16 17 171.77156716 -0.20702945 + 137 dih 9 8 16 1 178.39443420 -0.10009939 + 138 dih 9 8 16 2 207.44641440 -0.09175277 + 139 dih 1 2 16 15 238.14459231 -0.08557633 + 140 dih 1 2 16 18 -5.11947215 -0.10602193 + 141 dih 1 2 16 17 114.89942736 -0.09901084 + 142 dih 1 2 16 8 -34.37492538 0.00231276 + 143 dih 3 2 16 15 116.95866678 -0.07367376 + 144 dih 3 2 16 18 233.69460232 -0.09411936 + 145 dih 3 2 16 17 -6.28649817 -0.08710827 + 146 dih 3 2 16 1 238.81407447 0.01190257 + 147 dih 3 2 16 8 204.43914909 0.01421533 + 148 dih 11 2 16 15 -3.76062848 -0.04528727 + 149 dih 11 2 16 18 112.97530706 -0.06573287 + 150 dih 11 2 16 17 232.99420657 -0.05872178 + 151 dih 11 2 16 1 118.09477921 0.04028906 + 152 dih 11 2 16 8 83.71985383 0.04260182 + +---------------------------------------------------------------------- +Geometry Convergence after Step 26 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48350604 Hartree +energy change -0.00020458 0.00018000 F +constrained gradient max 0.00721429 0.00100000 F +constrained gradient rms 0.00217332 0.00066667 F +gradient max 0.00721429 +gradient rms 0.00217332 +cart. step max 0.04894775 0.01000000 F +cart. step rms 0.01309110 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91055114 -0.48994862 -0.04319238 + 2 C 1.68392007 -0.76886133 0.46731801 + 3 C 0.95923200 0.03958790 1.45247093 + 4 C 1.41464472 1.52541556 1.69313416 + 5 F 0.50048609 2.21491904 2.39919344 + 6 F 1.63975549 2.19448649 0.51951746 + 7 F 2.59816343 1.53431183 2.39781252 + 8 C 3.54108167 -1.33378442 -1.00044315 + 9 N 4.06469802 -1.99306359 -1.80960131 + 10 H 3.43432351 0.43404224 0.18920662 + 11 H 1.18968885 -1.70730864 0.22809793 + 12 O 0.03775563 -0.40292880 2.12230880 + 13 I -2.96641438 -0.34309067 0.73039317 + 14 I -1.26946130 0.22798924 -1.32099148 + 15 H 3.98564621 -2.73252815 1.66998857 + 16 C 4.54143751 -1.81878843 1.84146856 + 17 H 4.23700584 -1.14084066 2.63006644 + 18 H 5.48638606 -1.66797073 1.33269426 + +Total System Charge 0.00000 + + *** GOStep27 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000126 0.000940 0.001243 + 2 C 0.002119 0.001625 0.000089 + 3 C -0.001954 -0.000095 -0.001652 + 4 C -0.000680 0.000015 -0.000265 + 5 F -0.000250 0.000318 -0.000242 + 6 F 0.000625 -0.000186 0.000112 + 7 F -0.000075 -0.000004 -0.000004 + 8 C -0.005507 0.005436 0.008698 + 9 N 0.005964 -0.006342 -0.008549 + 10 H -0.000001 0.000220 -0.000300 + 11 H -0.000479 0.000235 0.000022 + 12 O -0.001680 -0.000117 -0.001140 + 13 I 0.002493 -0.000147 0.001151 + 14 I 0.001790 -0.001222 0.002292 + 15 H 0.000085 -0.000092 -0.000174 + 16 C -0.002474 -0.000706 -0.001229 + 17 H 0.000061 0.000177 0.000018 + 18 H 0.000089 -0.000053 -0.000070 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.037) has overlap with TSRC: 0.16651E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.16651 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35758496 -0.00151731 + 2 bnd 2 3 0 0 1.46604544 -0.00022165 + 3 bnd 3 4 0 0 1.57257857 -0.00354340 + 4 bnd 4 6 0 0 1.36956450 -0.00130303 + 5 bnd 4 5 0 0 1.34522146 0.00048805 + 6 bnd 4 7 0 0 1.37744955 0.00522718 + 7 bnd 1 8 0 0 1.42336104 0.00378632 + 8 bnd 8 9 0 0 1.16771573 0.12842428 + 9 bnd 1 10 0 0 1.08724693 0.00119435 + 10 bnd 2 11 0 0 1.08727831 -0.00023821 + 11 bnd 3 12 0 0 1.22213849 0.00419892 + 12 bnd 13 14 0 0 2.72285897 -0.00449310 + 13 bnd 15 16 0 0 1.08315725 0.00086839 + 14 bnd 16 18 0 0 1.08375506 0.00117003 + 15 bnd 16 17 0 0 1.08359514 0.00057661 + 16 bnd 2 14 0 0 3.59363651 -0.20756011 + 17 bnd 12 13 0 0 3.31150225 -0.56674578 + 18 bnd 3 14 0 0 3.56295700 -0.34614298 + 19 bnd 1 16 0 0 2.82445614 -0.23539940 + 20 bnd 8 16 0 0 3.05162299 -0.18329909 + 21 bnd 2 16 0 0 3.34006626 -0.28622798 + 22 ang 2 1 8 0 122.09716372 0.00190034 + 23 ang 2 1 10 0 121.97113936 -0.00283878 + 24 ang 2 1 16 0 100.02857543 -0.03346577 + 25 ang 8 1 10 0 115.73284610 -0.00315467 + 26 ang 8 1 16 0 85.06912769 0.00901925 + 27 ang 10 1 16 0 88.79889898 0.07347928 + 28 ang 1 2 3 0 125.87594509 -0.01835921 + 29 ang 1 2 11 0 120.35128714 0.01639853 + 30 ang 1 2 14 0 119.89686884 -0.01140245 + 31 ang 1 2 16 0 56.37797333 0.00978181 + 32 ang 3 2 11 0 113.52297510 -0.00015778 + 33 ang 3 2 14 0 77.00797877 -0.05751343 + 34 ang 3 2 16 0 108.64974355 -0.01518447 + 35 ang 11 2 14 0 75.89866513 0.09299839 + 36 ang 11 2 16 0 102.01047168 -0.01296956 + 37 ang 2 3 4 0 118.73209127 -0.02016451 + 38 ang 2 3 12 0 122.77485851 0.00803505 + 39 ang 2 3 14 0 79.35533382 0.04027043 + 40 ang 4 3 12 0 118.46251040 0.01178706 + 41 ang 4 3 14 0 104.49606180 -0.09561904 + 42 ang 12 3 14 0 88.51893156 0.05789997 + 43 ang 3 4 6 0 112.21213340 0.00712580 + 44 ang 3 4 5 0 111.58052024 0.01339041 + 45 ang 3 4 7 0 109.46417203 -0.01115214 + 46 ang 6 4 5 0 108.12365672 0.00271692 + 47 ang 6 4 7 0 107.09804303 -0.01716628 + 48 ang 5 4 7 0 108.18361034 0.00392970 + 49 ang 1 8 16 0 67.23997579 -0.02782081 + 50 ang 9 8 16 0 114.11663027 0.00944674 + 51 ang 3 12 13 0 116.55729436 -0.02963072 + 52 ang 14 13 12 0 75.82272657 0.04573333 + 53 ang 13 14 2 0 94.53664107 -0.06274916 + 54 ang 13 14 3 0 78.01206410 -0.07482684 + 55 ang 15 16 18 0 119.37182350 -0.00546617 + 56 ang 15 16 17 0 119.92360057 0.00185895 + 57 ang 15 16 1 0 89.71157690 0.03018158 + 58 ang 15 16 8 0 79.53889463 0.03899783 + 59 ang 15 16 2 0 76.17566432 0.00113205 + 60 ang 18 16 17 0 119.97004578 0.00205052 + 61 ang 18 16 1 0 97.16560223 -0.00836716 + 62 ang 18 16 8 0 80.00945129 -0.03647815 + 63 ang 18 16 2 0 120.60168773 0.01423725 + 64 ang 17 16 1 0 91.66379079 -0.01450954 + 65 ang 17 16 8 0 119.09209529 0.00228164 + 66 ang 17 16 2 0 82.09021721 -0.00727995 + 67 ang 8 16 2 0 44.47533499 0.03654985 + 68 dih 8 1 2 3 180.05165400 -0.01155535 + 69 dih 8 1 2 11 6.17821024 0.01345967 + 70 dih 8 1 2 14 -84.45169396 -0.10980120 + 71 dih 8 1 2 16 90.45168664 -0.00994749 + 72 dih 10 1 2 3 -5.29248899 -0.06767959 + 73 dih 10 1 2 11 180.83406725 -0.04266457 + 74 dih 10 1 2 14 90.20416305 -0.16592544 + 75 dih 10 1 2 16 265.10754365 -0.06607173 + 76 dih 16 1 2 3 89.59996736 -0.00160786 + 77 dih 16 1 2 11 -84.27347640 0.02340716 + 78 dih 16 1 2 14 185.09661940 -0.09985371 + 79 dih 1 2 3 4 16.87124898 0.03197491 + 80 dih 1 2 3 12 198.91397779 0.04125829 + 81 dih 1 2 3 14 117.67355999 -0.05446242 + 82 dih 11 2 3 4 191.10648034 0.00943120 + 83 dih 11 2 3 12 13.14920916 0.01871457 + 84 dih 11 2 3 14 -68.09120864 -0.07700614 + 85 dih 14 2 3 4 259.19768899 0.08643734 + 86 dih 14 2 3 12 81.24041780 0.09572071 + 87 dih 16 2 3 4 78.37336727 0.03475164 + 88 dih 16 2 3 12 260.41609608 0.04403502 + 89 dih 16 2 3 14 179.17567828 -0.05168569 + 90 dih 2 3 4 6 45.45895206 -0.06797746 + 91 dih 2 3 4 5 166.98222053 -0.04955371 + 92 dih 2 3 4 7 -73.30076940 -0.04352335 + 93 dih 12 3 4 6 223.50530965 -0.07687830 + 94 dih 12 3 4 5 -14.97142189 -0.05845454 + 95 dih 12 3 4 7 104.74558818 -0.05242418 + 96 dih 14 3 4 6 -40.19135945 -0.05982153 + 97 dih 14 3 4 5 81.33190902 -0.04139778 + 98 dih 14 3 4 7 201.04891909 -0.03536742 + 99 dih 2 1 8 16 261.24497989 0.03382337 + 100 dih 10 1 8 16 86.27676014 0.08669165 + 101 dih 2 3 12 13 -84.95960742 -0.09270206 + 102 dih 4 3 12 13 97.07788628 -0.08270916 + 103 dih 14 3 12 13 -8.63444692 -0.00707585 + 104 dih 12 13 14 2 13.35399254 0.01010236 + 105 dih 12 13 14 3 -3.64263698 -0.00464707 + 106 dih 1 2 14 13 190.37394849 0.06150735 + 107 dih 1 2 14 3 235.86841702 0.05040462 + 108 dih 3 2 14 13 -45.49446853 0.01110273 + 109 dih 11 2 14 13 73.20969709 -0.00450306 + 110 dih 11 2 14 3 118.70416561 -0.01560579 + 111 dih 3 12 13 14 11.68633422 -0.00267425 + 112 dih 2 3 14 13 133.38130337 -0.01188741 + 113 dih 4 3 14 13 250.55062218 -0.01803909 + 114 dih 4 3 14 2 117.16931882 -0.00615168 + 115 dih 12 3 14 13 9.61122221 -0.00201884 + 116 dih 12 3 14 2 236.22991884 0.00986857 + 117 dih 2 1 16 15 54.16296311 -0.04187013 + 118 dih 2 1 16 18 173.74765436 -0.04366626 + 119 dih 2 1 16 17 -65.76529821 -0.04489234 + 120 dih 2 1 16 8 121.75910005 0.00259488 + 121 dih 8 1 16 15 -67.59613694 -0.04446501 + 122 dih 8 1 16 18 51.98855431 -0.04626114 + 123 dih 8 1 16 17 172.47560174 -0.04748722 + 124 dih 8 1 16 2 238.24089995 -0.00259488 + 125 dih 10 1 16 15 176.44708731 -0.03393602 + 126 dih 10 1 16 18 -63.96822144 -0.03573215 + 127 dih 10 1 16 17 56.51882599 -0.03695823 + 128 dih 10 1 16 8 244.04322425 0.01052899 + 129 dih 10 1 16 2 122.28412420 0.00793411 + 130 dih 1 8 16 15 109.92572857 -0.03029683 + 131 dih 1 8 16 18 232.53928907 -0.03673395 + 132 dih 1 8 16 17 -8.61480803 -0.05548867 + 133 dih 1 8 16 2 29.06140427 0.00841644 + 134 dih 9 8 16 15 -71.70776623 -0.13398878 + 135 dih 9 8 16 18 50.90579427 -0.14042589 + 136 dih 9 8 16 17 169.75169718 -0.15918062 + 137 dih 9 8 16 1 178.36650520 -0.10369194 + 138 dih 9 8 16 2 207.42790947 -0.09527551 + 139 dih 1 2 16 15 236.60112857 -0.04681922 + 140 dih 1 2 16 18 -7.21202875 -0.05123018 + 141 dih 1 2 16 17 113.03844903 -0.05087000 + 142 dih 1 2 16 8 -34.33103427 0.00158387 + 143 dih 3 2 16 15 115.37988333 -0.03337750 + 144 dih 3 2 16 18 231.56672600 -0.03778847 + 145 dih 3 2 16 17 -8.18279622 -0.03742829 + 146 dih 3 2 16 1 238.77875475 0.01344172 + 147 dih 3 2 16 8 204.44772048 0.01502559 + 148 dih 11 2 16 15 -4.78339421 -0.01963738 + 149 dih 11 2 16 18 111.40344847 -0.02404834 + 150 dih 11 2 16 17 231.65392625 -0.02368816 + 151 dih 11 2 16 1 118.61547722 0.02718184 + 152 dih 11 2 16 8 84.28444295 0.02876571 + +---------------------------------------------------------------------- +Geometry Convergence after Step 27 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48358077 Hartree +energy change -0.00007473 0.00018000 T +constrained gradient max 0.00868251 0.00100000 F +constrained gradient rms 0.00247961 0.00066667 F +gradient max 0.00868251 +gradient rms 0.00247961 +cart. step max 0.04529623 0.01000000 F +cart. step rms 0.01211129 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90863710 -0.48215434 -0.04718442 + 2 C 1.68536168 -0.77046819 0.46543608 + 3 C 0.95868983 0.03481474 1.45261232 + 4 C 1.40325727 1.52504586 1.68645984 + 5 F 0.48536170 2.20954866 2.39221927 + 6 F 1.62079065 2.19211002 0.51025486 + 7 F 2.58822237 1.54535953 2.38903931 + 8 C 3.54996282 -1.32387919 -0.99914528 + 9 N 4.08725568 -1.97855406 -1.80374760 + 10 H 3.42251904 0.44850341 0.18106185 + 11 H 1.19793365 -1.71384102 0.23173252 + 12 O 0.04548446 -0.41438274 2.12972472 + 13 I -2.95322972 -0.32953601 0.74428678 + 14 I -1.26694391 0.24014204 -1.31675189 + 15 H 3.96098321 -2.73184717 1.68981299 + 16 C 4.54469427 -1.83288536 1.84590944 + 17 H 4.26310169 -1.13307097 2.62378112 + 18 H 5.48681878 -1.71326697 1.32394065 + +Total System Charge 0.00000 + + *** GOStep28 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000488 0.001200 0.001837 + 2 C 0.001822 0.001287 -0.000468 + 3 C -0.001702 0.000351 -0.001565 + 4 C -0.000869 0.000069 -0.000578 + 5 F -0.000066 0.000121 -0.000316 + 6 F 0.000593 -0.000090 -0.000044 + 7 F 0.000206 0.000003 0.000281 + 8 C -0.006613 0.006010 0.009645 + 9 N 0.007179 -0.007121 -0.009632 + 10 H -0.000285 0.000474 -0.000513 + 11 H -0.000623 0.000303 0.000173 + 12 O -0.002368 -0.000583 -0.000545 + 13 I 0.002581 -0.000181 0.001347 + 14 I 0.001899 -0.001130 0.002015 + 15 H 0.000119 -0.000054 -0.000279 + 16 C -0.002390 -0.000875 -0.001137 + 17 H 0.000037 0.000295 -0.000091 + 18 H -0.000007 -0.000077 -0.000133 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.032) has overlap with TSRC: 0.23559E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23559 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35731625 0.00084020 + 2 bnd 2 3 0 0 1.46664567 -0.00339149 + 3 bnd 3 4 0 0 1.57261364 -0.00385814 + 4 bnd 4 6 0 0 1.36958151 -0.00120574 + 5 bnd 4 5 0 0 1.34505492 0.00082595 + 6 bnd 4 7 0 0 1.37774194 0.00468285 + 7 bnd 1 8 0 0 1.42338641 0.00373749 + 8 bnd 8 9 0 0 1.16818992 0.12015186 + 9 bnd 1 10 0 0 1.08733383 0.00065129 + 10 bnd 2 11 0 0 1.08726986 -0.00023821 + 11 bnd 3 12 0 0 1.22237622 0.00477985 + 12 bnd 13 14 0 0 2.72322847 -0.00623516 + 13 bnd 15 16 0 0 1.08315144 0.00082580 + 14 bnd 16 18 0 0 1.08367826 0.00132306 + 15 bnd 16 17 0 0 1.08356768 0.00053076 + 16 bnd 2 14 0 0 3.59355468 -0.22343132 + 17 bnd 12 13 0 0 3.30437951 -0.57773012 + 18 bnd 3 14 0 0 3.55878953 -0.34831974 + 19 bnd 1 16 0 0 2.84340670 -0.33341168 + 20 bnd 8 16 0 0 3.05661811 -0.22083513 + 21 bnd 2 16 0 0 3.34816663 -0.33869928 + 22 ang 2 1 8 0 122.21130213 -0.00160838 + 23 ang 2 1 10 0 121.90174317 -0.00145748 + 24 ang 2 1 16 0 99.56759519 -0.01683602 + 25 ang 8 1 10 0 115.69593491 -0.00192577 + 26 ang 8 1 16 0 84.55511056 0.02891404 + 27 ang 10 1 16 0 89.70786995 0.04656164 + 28 ang 1 2 3 0 125.74026201 -0.01383653 + 29 ang 1 2 11 0 120.47456954 0.01163233 + 30 ang 1 2 14 0 119.56323128 -0.00332457 + 31 ang 1 2 16 0 56.86973012 -0.00991903 + 32 ang 3 2 11 0 113.51282564 0.00065959 + 33 ang 3 2 14 0 76.84092931 -0.05279563 + 34 ang 3 2 16 0 108.65293394 -0.01376724 + 35 ang 11 2 14 0 76.65002836 0.07431790 + 36 ang 11 2 16 0 101.31236323 0.01016574 + 37 ang 2 3 4 0 118.70657388 -0.01895091 + 38 ang 2 3 12 0 122.76686266 0.00861075 + 39 ang 2 3 14 0 79.49973981 0.03538887 + 40 ang 4 3 12 0 118.49301084 0.01010531 + 41 ang 4 3 14 0 103.75880106 -0.07535374 + 42 ang 12 3 14 0 89.14310443 0.04149604 + 43 ang 3 4 6 0 112.25556082 0.00654891 + 44 ang 3 4 5 0 111.55237240 0.01347562 + 45 ang 3 4 7 0 109.44729247 -0.01042081 + 46 ang 6 4 5 0 108.12837154 0.00241670 + 47 ang 6 4 7 0 107.10711689 -0.01699914 + 48 ang 5 4 7 0 108.17127944 0.00383107 + 49 ang 1 8 16 0 67.82701601 -0.05208530 + 50 ang 9 8 16 0 113.45844206 0.03532432 + 51 ang 3 12 13 0 115.86695595 -0.00962599 + 52 ang 14 13 12 0 76.15770567 0.03892099 + 53 ang 13 14 2 0 94.27535925 -0.05941543 + 54 ang 13 14 3 0 77.65691073 -0.06902371 + 55 ang 15 16 18 0 119.38692493 -0.00649235 + 56 ang 15 16 17 0 119.96205755 -0.00028349 + 57 ang 15 16 1 0 89.32590032 0.04623409 + 58 ang 15 16 8 0 80.13615020 0.01992045 + 59 ang 15 16 2 0 75.15021521 0.04041514 + 60 ang 18 16 17 0 120.02760961 -0.00073115 + 61 ang 18 16 1 0 97.30248143 -0.01389796 + 62 ang 18 16 8 0 79.40991336 -0.01491438 + 63 ang 18 16 2 0 120.58579558 0.01352783 + 64 ang 17 16 1 0 91.23901393 0.00192556 + 65 ang 17 16 8 0 118.42903640 0.02604735 + 66 ang 17 16 2 0 82.47951408 -0.02038767 + 67 ang 8 16 2 0 44.39515009 0.04285960 + 68 dih 8 1 2 3 179.61787900 0.00643821 + 69 dih 8 1 2 11 6.01382090 0.02463014 + 70 dih 8 1 2 14 -85.46327936 -0.07657076 + 71 dih 8 1 2 16 89.56799728 0.02361907 + 72 dih 10 1 2 3 -5.62210918 -0.06190867 + 73 dih 10 1 2 11 180.77383272 -0.04371674 + 74 dih 10 1 2 14 89.29673246 -0.14491764 + 75 dih 10 1 2 16 264.32800910 -0.04472781 + 76 dih 16 1 2 3 90.04988172 -0.01718086 + 77 dih 16 1 2 11 -83.55417638 0.00101107 + 78 dih 16 1 2 14 184.96872336 -0.10018983 + 79 dih 1 2 3 4 17.09273041 0.02496713 + 80 dih 1 2 3 12 199.23317795 0.03129385 + 81 dih 1 2 3 14 117.12957072 -0.04096320 + 82 dih 11 2 3 4 191.08269210 0.00851940 + 83 dih 11 2 3 12 13.22313964 0.01484612 + 84 dih 11 2 3 14 -68.88046759 -0.05741093 + 85 dih 14 2 3 4 259.96315969 0.06593033 + 86 dih 14 2 3 12 82.10360723 0.07225705 + 87 dih 16 2 3 4 79.20377011 0.00425697 + 88 dih 16 2 3 12 261.34421764 0.01058370 + 89 dih 16 2 3 14 179.24061041 -0.06167335 + 90 dih 2 3 4 6 45.27468486 -0.06394864 + 91 dih 2 3 4 5 166.81476473 -0.04626769 + 92 dih 2 3 4 7 -73.51247687 -0.03982788 + 93 dih 12 3 4 6 223.22681350 -0.06997736 + 94 dih 12 3 4 5 -15.23310663 -0.05229641 + 95 dih 12 3 4 7 104.43965177 -0.04585661 + 96 dih 14 3 4 6 -40.14699265 -0.06114749 + 97 dih 14 3 4 5 81.39308722 -0.04346654 + 98 dih 14 3 4 7 201.06584563 -0.03702674 + 99 dih 2 1 8 16 262.10919957 0.00191834 + 100 dih 10 1 8 16 87.04514437 0.06627234 + 101 dih 2 3 12 13 -85.86177654 -0.06579909 + 102 dih 4 3 12 13 96.27432354 -0.05881906 + 103 dih 14 3 12 13 -8.94560304 0.00297085 + 104 dih 12 13 14 2 13.14673468 0.01739559 + 105 dih 12 13 14 3 -3.79612472 0.00018642 + 106 dih 1 2 14 13 190.96288255 0.04438865 + 107 dih 1 2 14 3 236.14923175 0.04234665 + 108 dih 3 2 14 13 -45.18634920 0.00204200 + 109 dih 11 2 14 13 73.27549774 -0.00702435 + 110 dih 11 2 14 3 118.46184694 -0.00906635 + 111 dih 3 12 13 14 12.07910652 -0.01565264 + 112 dih 2 3 14 13 133.60033352 -0.01978097 + 113 dih 4 3 14 13 250.82962505 -0.02714457 + 114 dih 4 3 14 2 117.22929153 -0.00736360 + 115 dih 12 3 14 13 10.00846752 -0.01477880 + 116 dih 12 3 14 2 236.40813401 0.00500217 + 117 dih 2 1 16 15 52.10781995 0.03073860 + 118 dih 2 1 16 18 171.66185089 0.02977726 + 119 dih 2 1 16 17 -67.84741937 0.02770495 + 120 dih 2 1 16 8 121.79933713 0.00244934 + 121 dih 8 1 16 15 -69.69151718 0.02828926 + 122 dih 8 1 16 18 49.86251376 0.02732793 + 123 dih 8 1 16 17 170.35324350 0.02525561 + 124 dih 8 1 16 2 238.20066287 -0.00244934 + 125 dih 10 1 16 15 174.45622381 0.03642480 + 126 dih 10 1 16 18 -65.98974525 0.03546346 + 127 dih 10 1 16 17 54.50098449 0.03339115 + 128 dih 10 1 16 8 244.14774099 0.00813553 + 129 dih 10 1 16 2 122.34840386 0.00568620 + 130 dih 1 8 16 15 107.85356779 0.04255762 + 131 dih 1 8 16 18 230.48325918 0.03414774 + 132 dih 1 8 16 17 -10.98243122 0.02808010 + 133 dih 1 8 16 2 29.05381181 0.00882036 + 134 dih 9 8 16 15 -74.05235322 -0.05762567 + 135 dih 9 8 16 18 48.57733817 -0.06603555 + 136 dih 9 8 16 17 167.11164777 -0.07210319 + 137 dih 9 8 16 1 178.09407899 -0.10018329 + 138 dih 9 8 16 2 207.14789080 -0.09136293 + 139 dih 1 2 16 15 234.72399353 0.01695965 + 140 dih 1 2 16 18 -9.61842061 0.03399623 + 141 dih 1 2 16 17 110.93272287 0.02301308 + 142 dih 1 2 16 8 -34.27474749 0.00019147 + 143 dih 3 2 16 15 113.66883087 0.02531116 + 144 dih 3 2 16 18 229.32641673 0.04234774 + 145 dih 3 2 16 17 -10.12243979 0.03136459 + 146 dih 3 2 16 1 238.94483734 0.00835151 + 147 dih 3 2 16 8 204.67008985 0.00854298 + 148 dih 11 2 16 15 -6.12908863 0.02556502 + 149 dih 11 2 16 18 109.52849723 0.04260160 + 150 dih 11 2 16 17 230.07964072 0.03161844 + 151 dih 11 2 16 1 119.14691785 0.00860537 + 152 dih 11 2 16 8 84.87217036 0.00879684 + +---------------------------------------------------------------------- +Geometry Convergence after Step 28 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48352187 Hartree +energy change 0.00005890 0.00018000 T +constrained gradient max 0.00964560 0.00100000 F +constrained gradient rms 0.00278240 0.00066667 F +gradient max 0.00964560 +gradient rms 0.00278240 +cart. step max 0.05054012 0.01000000 F +cart. step rms 0.01228663 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91126516 -0.49517572 -0.03824358 + 2 C 1.68390174 -0.77513531 0.47137363 + 3 C 0.95723561 0.03430354 1.45355318 + 4 C 1.41134325 1.52085780 1.69116462 + 5 F 0.49453103 2.21233445 2.39171541 + 6 F 1.64164033 2.18729823 0.51701895 + 7 F 2.59222861 1.53170121 2.40086744 + 8 C 3.54159243 -1.33557852 -0.99873547 + 9 N 4.06984021 -1.98852305 -1.81146442 + 10 H 3.42999301 0.43282157 0.18925954 + 11 H 1.19260260 -1.71580698 0.23491644 + 12 O 0.03544611 -0.40758078 2.12436076 + 13 I -2.94283593 -0.33089505 0.73930593 + 14 I -1.25120566 0.23578143 -1.31757502 + 15 H 3.97929611 -2.72778595 1.66948843 + 16 C 4.53351946 -1.81200784 1.83508706 + 17 H 4.23068760 -1.13224395 2.62268848 + 18 H 5.47781886 -1.66272685 1.32466117 + +Total System Charge 0.00000 + + *** GOStep29 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000435 0.000949 0.001824 + 2 C 0.001977 0.001747 -0.000192 + 3 C -0.001888 0.000154 -0.001925 + 4 C -0.000846 0.000051 -0.000507 + 5 F -0.000129 0.000228 -0.000287 + 6 F 0.000657 -0.000180 0.000095 + 7 F 0.000090 -0.000004 0.000109 + 8 C -0.007786 0.007196 0.011216 + 9 N 0.008039 -0.008207 -0.011287 + 10 H -0.000273 0.000387 -0.000445 + 11 H -0.000426 0.000212 0.000076 + 12 O -0.002568 -0.000362 -0.000963 + 13 I 0.002941 -0.000194 0.001489 + 14 I 0.002084 -0.001230 0.002312 + 15 H 0.000036 -0.000098 -0.000198 + 16 C -0.002447 -0.000800 -0.001177 + 17 H 0.000024 0.000195 -0.000036 + 18 H 0.000079 -0.000043 -0.000104 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.025) has overlap with TSRC: 0.13263E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.13263 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35812667 -0.00338934 + 2 bnd 2 3 0 0 1.46557551 0.00047058 + 3 bnd 3 4 0 0 1.57242377 -0.00329099 + 4 bnd 4 6 0 0 1.36959763 -0.00159506 + 5 bnd 4 5 0 0 1.34516023 0.00057433 + 6 bnd 4 7 0 0 1.37778297 0.00436187 + 7 bnd 1 8 0 0 1.42342334 0.00155992 + 8 bnd 8 9 0 0 1.16872179 0.10807377 + 9 bnd 1 10 0 0 1.08720523 0.00092284 + 10 bnd 2 11 0 0 1.08726723 -0.00018746 + 11 bnd 3 12 0 0 1.22267758 0.00305686 + 12 bnd 13 14 0 0 2.72277329 -0.00512721 + 13 bnd 15 16 0 0 1.08316019 0.00082827 + 14 bnd 16 18 0 0 1.08375309 0.00094921 + 15 bnd 16 17 0 0 1.08355991 0.00033208 + 16 bnd 2 14 0 0 3.58289623 -0.19683388 + 17 bnd 12 13 0 0 3.28548650 -0.54891516 + 18 bnd 3 14 0 0 3.54921930 -0.33490694 + 19 bnd 1 16 0 0 2.80626505 -0.18739174 + 20 bnd 8 16 0 0 3.03997602 -0.16693247 + 21 bnd 2 16 0 0 3.32492708 -0.25911900 + 22 ang 2 1 8 0 122.11928027 0.00354402 + 23 ang 2 1 10 0 121.91177642 -0.00242867 + 24 ang 2 1 16 0 100.09061659 -0.04076092 + 25 ang 8 1 10 0 115.71345972 -0.00412422 + 26 ang 8 1 16 0 85.26260821 -0.00117007 + 27 ang 10 1 16 0 89.14211580 0.07868996 + 28 ang 1 2 3 0 125.85280559 -0.01824562 + 29 ang 1 2 11 0 120.33780080 0.01537605 + 30 ang 1 2 14 0 119.65708456 -0.01395638 + 31 ang 1 2 16 0 56.19673686 0.01887886 + 32 ang 3 2 11 0 113.54916110 0.00043984 + 33 ang 3 2 14 0 76.85627656 -0.05702560 + 34 ang 3 2 16 0 108.80267593 -0.01926370 + 35 ang 11 2 14 0 76.42915453 0.09840671 + 36 ang 11 2 16 0 101.92709030 -0.02110645 + 37 ang 2 3 4 0 118.69969945 -0.01586495 + 38 ang 2 3 12 0 122.81168508 0.00639396 + 39 ang 2 3 14 0 79.43348682 0.04038577 + 40 ang 4 3 12 0 118.45644348 0.00913951 + 41 ang 4 3 14 0 104.12359246 -0.10209868 + 42 ang 12 3 14 0 88.84075987 0.06361346 + 43 ang 3 4 6 0 112.27403349 0.00688307 + 44 ang 3 4 5 0 111.58257840 0.01193986 + 45 ang 3 4 7 0 109.43893754 -0.01019618 + 46 ang 6 4 5 0 108.11609452 0.00263222 + 47 ang 6 4 7 0 107.07639921 -0.01605657 + 48 ang 5 4 7 0 108.17093658 0.00373339 + 49 ang 1 8 16 0 66.92127650 -0.01521470 + 50 ang 9 8 16 0 114.40622305 -0.00138373 + 51 ang 3 12 13 0 116.33978845 -0.03718490 + 52 ang 14 13 12 0 76.12104193 0.04824030 + 53 ang 13 14 2 0 94.18899014 -0.06438617 + 54 ang 13 14 3 0 77.58151143 -0.07578785 + 55 ang 15 16 18 0 119.35933473 -0.00414319 + 56 ang 15 16 17 0 119.90239526 0.00158929 + 57 ang 15 16 1 0 89.93617236 0.02491609 + 58 ang 15 16 8 0 79.80669292 0.04316054 + 59 ang 15 16 2 0 76.25655451 -0.00935016 + 60 ang 18 16 17 0 119.96308085 0.00254314 + 61 ang 18 16 1 0 97.16095175 -0.00648240 + 62 ang 18 16 8 0 79.84449628 -0.04028415 + 63 ang 18 16 2 0 120.70632398 0.01390509 + 64 ang 17 16 1 0 91.67784759 -0.01817218 + 65 ang 17 16 8 0 119.21331691 -0.00449668 + 66 ang 17 16 2 0 82.12341654 -0.00342903 + 67 ang 8 16 2 0 44.69529126 0.03294305 + 68 dih 8 1 2 3 180.42457236 -0.02716947 + 69 dih 8 1 2 11 6.67587287 0.00150688 + 70 dih 8 1 2 14 -84.49139803 -0.12660419 + 71 dih 8 1 2 16 90.72597050 -0.02639794 + 72 dih 10 1 2 3 -5.63213433 -0.06851840 + 73 dih 10 1 2 11 180.61916618 -0.03984205 + 74 dih 10 1 2 14 89.45189528 -0.16795312 + 75 dih 10 1 2 16 264.66926382 -0.06774686 + 76 dih 16 1 2 3 89.69860186 -0.00077153 + 77 dih 16 1 2 11 -84.05009763 0.02790482 + 78 dih 16 1 2 14 184.78263147 -0.10020625 + 79 dih 1 2 3 4 16.84845277 0.03689041 + 80 dih 1 2 3 12 198.94522446 0.04592758 + 81 dih 1 2 3 14 117.26846753 -0.05727569 + 82 dih 11 2 3 4 190.96437068 0.01081072 + 83 dih 11 2 3 12 13.06114237 0.01984789 + 84 dih 11 2 3 14 -68.61561456 -0.08335538 + 85 dih 14 2 3 4 259.57998524 0.09416610 + 86 dih 14 2 3 12 81.67675693 0.10320327 + 87 dih 16 2 3 4 78.22476310 0.04826544 + 88 dih 16 2 3 12 260.32153479 0.05730261 + 89 dih 16 2 3 14 178.64477786 -0.04590066 + 90 dih 2 3 4 6 45.27708099 -0.06966760 + 91 dih 2 3 4 5 166.83630645 -0.05258671 + 92 dih 2 3 4 7 -73.47776733 -0.04708876 + 93 dih 12 3 4 6 223.27270023 -0.07831869 + 94 dih 12 3 4 5 -15.16807431 -0.06123779 + 95 dih 12 3 4 7 104.51785191 -0.05573984 + 96 dih 14 3 4 6 -40.25963496 -0.05904740 + 97 dih 14 3 4 5 81.29959050 -0.04196650 + 98 dih 14 3 4 7 200.98551672 -0.03646855 + 99 dih 2 1 8 16 261.05113923 0.04872611 + 100 dih 10 1 8 16 86.75632972 0.08761935 + 101 dih 2 3 12 13 -85.38547526 -0.09765747 + 102 dih 4 3 12 13 96.70645071 -0.08807158 + 103 dih 14 3 12 13 -8.75783324 -0.00784330 + 104 dih 12 13 14 2 13.32247701 0.00943182 + 105 dih 12 13 14 3 -3.70478589 -0.00516626 + 106 dih 1 2 14 13 190.67035979 0.06066824 + 107 dih 1 2 14 3 236.00174175 0.05019985 + 108 dih 3 2 14 13 -45.33138197 0.01046839 + 109 dih 11 2 14 13 73.25183985 -0.00680643 + 110 dih 11 2 14 3 118.58322182 -0.01727482 + 111 dih 3 12 13 14 11.79441356 -0.00140552 + 112 dih 2 3 14 13 133.42477656 -0.01290832 + 113 dih 4 3 14 13 250.60508498 -0.01409255 + 114 dih 4 3 14 2 117.18030842 -0.00118423 + 115 dih 12 3 14 13 9.70617546 -0.00007577 + 116 dih 12 3 14 2 236.28139890 0.01283255 + 117 dih 2 1 16 15 53.96878746 -0.06008418 + 118 dih 2 1 16 18 173.57261717 -0.06114826 + 119 dih 2 1 16 17 -65.94560527 -0.06223787 + 120 dih 2 1 16 8 121.81245015 0.00254011 + 121 dih 8 1 16 15 -67.84366269 -0.06262429 + 122 dih 8 1 16 18 51.76016701 -0.06368837 + 123 dih 8 1 16 17 172.24194458 -0.06477798 + 124 dih 8 1 16 2 238.18754985 -0.00254011 + 125 dih 10 1 16 15 176.26614512 -0.05131691 + 126 dih 10 1 16 18 -64.13002518 -0.05238099 + 127 dih 10 1 16 17 56.35175238 -0.05347060 + 128 dih 10 1 16 8 244.10980781 0.01130738 + 129 dih 10 1 16 2 122.29735765 0.00876727 + 130 dih 1 8 16 15 109.77807641 -0.04882253 + 131 dih 1 8 16 18 232.34505022 -0.05394736 + 132 dih 1 8 16 17 -8.89334201 -0.07529343 + 133 dih 1 8 16 2 29.07025091 0.00817647 + 134 dih 9 8 16 15 -72.18077199 -0.15309648 + 135 dih 9 8 16 18 50.38620182 -0.15822131 + 136 dih 9 8 16 17 169.14780958 -0.17956738 + 137 dih 9 8 16 1 178.04115159 -0.10427395 + 138 dih 9 8 16 2 207.11140250 -0.09609748 + 139 dih 1 2 16 15 236.35974036 -0.06254193 + 140 dih 1 2 16 18 -7.42236148 -0.07149569 + 141 dih 1 2 16 17 112.85940651 -0.06827522 + 142 dih 1 2 16 8 -34.31856839 0.00221940 + 143 dih 3 2 16 15 115.25287816 -0.05142499 + 144 dih 3 2 16 18 231.47077632 -0.06037875 + 145 dih 3 2 16 17 -8.24745569 -0.05715828 + 146 dih 3 2 16 1 238.89313780 0.01111694 + 147 dih 3 2 16 8 204.57456941 0.01333634 + 148 dih 11 2 16 15 -4.96506289 -0.03233305 + 149 dih 11 2 16 18 111.25283527 -0.04128680 + 150 dih 11 2 16 17 231.53460325 -0.03806633 + 151 dih 11 2 16 1 118.67519675 0.03020889 + 152 dih 11 2 16 8 84.35662836 0.03242829 + +---------------------------------------------------------------------- +Geometry Convergence after Step 29 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48341736 Hartree +energy change 0.00010450 0.00018000 T +constrained gradient max 0.01130750 0.00100000 F +constrained gradient rms 0.00320996 0.00066667 F +gradient max 0.01130750 +gradient rms 0.00320996 +cart. step max 0.03769027 0.01000000 F +cart. step rms 0.01304093 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91043654 -0.48997546 -0.04239726 + 2 C 1.68630591 -0.77926911 0.46873140 + 3 C 0.95711822 0.02651686 1.45256332 + 4 C 1.39845180 1.51783001 1.68373222 + 5 F 0.47537626 2.20524600 2.38002292 + 6 F 1.62611235 2.18137597 0.50757219 + 7 F 2.57854356 1.54087206 2.39483268 + 8 C 3.55191458 -1.32847256 -0.99700681 + 9 N 4.09557734 -1.97655817 -1.80628832 + 10 H 3.41883457 0.44508433 0.17973742 + 11 H 1.20265620 -1.72529020 0.23790957 + 12 O 0.04412763 -0.42261404 2.13049467 + 13 I -2.91337934 -0.31547807 0.76340405 + 14 I -1.23948132 0.25645023 -1.30636109 + 15 H 3.95037305 -2.72393697 1.68759742 + 16 C 4.52865107 -1.82021762 1.83650553 + 17 H 4.24608985 -1.11950792 2.61316145 + 18 H 5.47119229 -1.70041712 1.31523119 + +Total System Charge 0.00000 + + *** GOStep30 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000459 0.001251 0.002519 + 2 C 0.002103 0.001422 -0.000882 + 3 C -0.002181 0.000100 -0.001368 + 4 C -0.001423 0.000069 -0.000596 + 5 F -0.000049 0.000289 -0.000293 + 6 F 0.000825 -0.000309 0.000250 + 7 F 0.000301 0.000029 -0.000009 + 8 C -0.011685 0.010774 0.016339 + 9 N 0.011989 -0.012017 -0.016323 + 10 H -0.000527 0.000583 -0.000708 + 11 H -0.000536 0.000264 0.000151 + 12 O -0.002704 -0.000275 -0.001315 + 13 I 0.003539 -0.000238 0.001862 + 14 I 0.002339 -0.001186 0.002184 + 15 H 0.000035 -0.000100 -0.000285 + 16 C -0.002521 -0.000914 -0.001181 + 17 H -0.000002 0.000302 -0.000147 + 18 H 0.000037 -0.000045 -0.000199 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.012) has overlap with TSRC: 0.25437E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.25437 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35773309 0.00349231 + 2 bnd 2 3 0 0 1.46592325 -0.00540277 + 3 bnd 3 4 0 0 1.57233244 -0.00322991 + 4 bnd 4 6 0 0 1.36947982 -0.00054713 + 5 bnd 4 5 0 0 1.34515053 0.00073180 + 6 bnd 4 7 0 0 1.37797364 0.00354988 + 7 bnd 1 8 0 0 1.42332387 0.00313387 + 8 bnd 8 9 0 0 1.17069241 0.07799339 + 9 bnd 1 10 0 0 1.08726683 -0.00006339 + 10 bnd 2 11 0 0 1.08726798 -0.00022644 + 11 bnd 3 12 0 0 1.22264520 0.00448409 + 12 bnd 13 14 0 0 2.72267595 -0.00659917 + 13 bnd 15 16 0 0 1.08318408 0.00040998 + 14 bnd 16 18 0 0 1.08372646 0.00096820 + 15 bnd 16 17 0 0 1.08352635 0.00043201 + 16 bnd 2 14 0 0 3.57545784 -0.19102324 + 17 bnd 12 13 0 0 3.25994822 -0.46044284 + 18 bnd 3 14 0 0 3.53406039 -0.27100572 + 19 bnd 1 16 0 0 2.81397195 -0.36033820 + 20 bnd 8 16 0 0 3.03720587 -0.21387245 + 21 bnd 2 16 0 0 3.32164204 -0.31953932 + 22 ang 2 1 8 0 122.22905670 -0.00391290 + 23 ang 2 1 10 0 121.86447495 0.00019050 + 24 ang 2 1 16 0 99.57800502 0.00298524 + 25 ang 8 1 10 0 115.65353653 -0.00118542 + 26 ang 8 1 16 0 84.84548048 0.04154580 + 27 ang 10 1 16 0 90.07096389 0.01208308 + 28 ang 1 2 3 0 125.73318250 -0.00803417 + 29 ang 1 2 11 0 120.43292955 0.00625466 + 30 ang 1 2 14 0 119.28514707 0.00875068 + 31 ang 1 2 16 0 56.65265969 -0.02726508 + 32 ang 3 2 11 0 113.54556586 0.00089956 + 33 ang 3 2 14 0 76.52186074 -0.03514726 + 34 ang 3 2 16 0 108.75681806 -0.01465114 + 35 ang 11 2 14 0 77.44611450 0.03667407 + 36 ang 11 2 16 0 101.26748092 0.03437048 + 37 ang 2 3 4 0 118.71188701 -0.01358204 + 38 ang 2 3 12 0 122.79630400 0.00721891 + 39 ang 2 3 14 0 79.68882897 0.02138791 + 40 ang 4 3 12 0 118.45657651 0.00630308 + 41 ang 4 3 14 0 103.15156916 -0.03928568 + 42 ang 12 3 14 0 89.57775130 0.01762724 + 43 ang 3 4 6 0 112.33057532 0.00450729 + 44 ang 3 4 5 0 111.60398644 0.00958808 + 45 ang 3 4 7 0 109.39692164 -0.00675609 + 46 ang 6 4 5 0 108.12128571 0.00163009 + 47 ang 6 4 7 0 107.02163555 -0.01210365 + 48 ang 5 4 7 0 108.18058701 0.00229432 + 49 ang 1 8 16 0 67.33200233 -0.06440314 + 50 ang 9 8 16 0 113.95052141 0.05002149 + 51 ang 3 12 13 0 115.64901315 0.01088516 + 52 ang 14 13 12 0 76.58148203 0.02484847 + 53 ang 13 14 2 0 93.71697286 -0.04454572 + 54 ang 13 14 3 0 76.99727702 -0.04882880 + 55 ang 15 16 18 0 119.36835951 -0.00601361 + 56 ang 15 16 17 0 119.92489222 -0.00185150 + 57 ang 15 16 1 0 89.74818449 0.05345539 + 58 ang 15 16 8 0 80.51101304 -0.01138369 + 59 ang 15 16 2 0 75.40526298 0.07938651 + 60 ang 18 16 17 0 120.00608161 -0.00373646 + 61 ang 18 16 1 0 97.28017322 -0.01947861 + 62 ang 18 16 8 0 79.22536664 0.01487247 + 63 ang 18 16 2 0 120.76496159 0.00757693 + 64 ang 17 16 1 0 91.31369829 0.01880891 + 65 ang 17 16 8 0 118.69487534 0.04617585 + 66 ang 17 16 2 0 82.49238482 -0.03593867 + 67 ang 8 16 2 0 44.75810195 0.04054847 + 68 dih 8 1 2 3 179.96745755 0.01558667 + 69 dih 8 1 2 11 6.54583496 0.02591969 + 70 dih 8 1 2 14 -85.77202058 -0.03071270 + 71 dih 8 1 2 16 89.92408202 0.05074454 + 72 dih 10 1 2 3 -6.06254337 -0.05157687 + 73 dih 10 1 2 11 180.51583404 -0.04124384 + 74 dih 10 1 2 14 88.19797850 -0.09787624 + 75 dih 10 1 2 16 263.89408110 -0.01641900 + 76 dih 16 1 2 3 90.04337553 -0.03515787 + 77 dih 16 1 2 11 -83.37824707 -0.02482484 + 78 dih 16 1 2 14 184.30389739 -0.08145724 + 79 dih 1 2 3 4 17.12522735 0.01885258 + 80 dih 1 2 3 12 199.31939801 0.02039414 + 81 dih 1 2 3 14 116.56608598 -0.01365159 + 82 dih 11 2 3 4 190.93965130 0.00946496 + 83 dih 11 2 3 12 13.13382196 0.01100652 + 84 dih 11 2 3 14 -69.61949007 -0.02303920 + 85 dih 14 2 3 4 260.55914137 0.03250416 + 86 dih 14 2 3 12 82.75331202 0.03404572 + 87 dih 16 2 3 4 79.03479319 -0.02394664 + 88 dih 16 2 3 12 261.22896384 -0.02240508 + 89 dih 16 2 3 14 178.47565182 -0.05645080 + 90 dih 2 3 4 6 44.83728030 -0.04499222 + 91 dih 2 3 4 5 166.45929287 -0.03263776 + 92 dih 2 3 4 7 -73.85681374 -0.02816257 + 93 dih 12 3 4 6 222.73943038 -0.04641031 + 94 dih 12 3 4 5 -15.63855705 -0.03405584 + 95 dih 12 3 4 7 104.04533634 -0.02958065 + 96 dih 14 3 4 6 -40.48227994 -0.04620433 + 97 dih 14 3 4 5 81.13973262 -0.03384986 + 98 dih 14 3 4 7 200.82362601 -0.02937467 + 99 dih 2 1 8 16 261.91597545 -0.02926443 + 100 dih 10 1 8 16 87.59608144 0.03391741 + 101 dih 2 3 12 13 -86.47704997 -0.02147834 + 102 dih 4 3 12 13 95.71179730 -0.01947910 + 103 dih 14 3 12 13 -9.05045657 0.01482183 + 104 dih 12 13 14 2 13.18854117 0.02262815 + 105 dih 12 13 14 3 -3.85240661 0.00596701 + 106 dih 1 2 14 13 191.28626773 0.01639360 + 107 dih 1 2 14 3 236.34898669 0.02612183 + 108 dih 3 2 14 13 -45.06271896 -0.00972823 + 109 dih 11 2 14 13 73.24617875 -0.01018863 + 110 dih 11 2 14 3 118.30889771 -0.00046040 + 111 dih 3 12 13 14 12.11690998 -0.02839938 + 112 dih 2 3 14 13 133.53279208 -0.02602580 + 113 dih 4 3 14 13 250.85111831 -0.03316751 + 114 dih 4 3 14 2 117.31832624 -0.00714171 + 115 dih 12 3 14 13 10.03526782 -0.02672016 + 116 dih 12 3 14 2 236.50247574 -0.00069437 + 117 dih 2 1 16 15 52.03338477 0.11764736 + 118 dih 2 1 16 18 171.62743788 0.11768722 + 119 dih 2 1 16 17 -67.89383376 0.11460772 + 120 dih 2 1 16 8 121.85821437 0.00247779 + 121 dih 8 1 16 15 -69.82482960 0.11516957 + 122 dih 8 1 16 18 49.76922350 0.11520943 + 123 dih 8 1 16 17 170.24795187 0.11212994 + 124 dih 8 1 16 2 238.14178563 -0.00247779 + 125 dih 10 1 16 15 174.41693669 0.12022540 + 126 dih 10 1 16 18 -65.98901021 0.12026526 + 127 dih 10 1 16 17 54.48971816 0.11718577 + 128 dih 10 1 16 8 244.24176629 0.00505583 + 129 dih 10 1 16 2 122.38355192 0.00257804 + 130 dih 1 8 16 15 107.88875548 0.12516185 + 131 dih 1 8 16 18 230.43344299 0.11760085 + 132 dih 1 8 16 17 -11.13075621 0.12830003 + 133 dih 1 8 16 2 29.09086350 0.00701380 + 134 dih 9 8 16 15 -74.42293000 0.03044741 + 135 dih 9 8 16 18 48.12175751 0.02288641 + 136 dih 9 8 16 17 166.55755831 0.03358559 + 137 dih 9 8 16 1 177.68831452 -0.09471444 + 138 dih 9 8 16 2 206.77917803 -0.08770064 + 139 dih 1 2 16 15 234.55262653 0.09662015 + 140 dih 1 2 16 18 -9.67680244 0.13619435 + 141 dih 1 2 16 17 110.89212478 0.11125646 + 142 dih 1 2 16 8 -34.26422199 -0.00092826 + 143 dih 3 2 16 15 113.56443035 0.09703716 + 144 dih 3 2 16 18 229.33500139 0.13661135 + 145 dih 3 2 16 17 -10.09607139 0.11167347 + 146 dih 3 2 16 1 239.01180382 0.00041701 + 147 dih 3 2 16 8 204.74758183 -0.00051125 + 148 dih 11 2 16 15 -6.29215938 0.08495977 + 149 dih 11 2 16 18 109.47841165 0.12453397 + 150 dih 11 2 16 17 230.04733887 0.09959608 + 151 dih 11 2 16 1 119.15521409 -0.01166038 + 152 dih 11 2 16 8 84.89099210 -0.01258864 + +---------------------------------------------------------------------- +Geometry Convergence after Step 30 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48318517 Hartree +energy change 0.00023220 0.00018000 F +constrained gradient max 0.01633404 0.00100000 F +constrained gradient rms 0.00460827 0.00066667 F +gradient max 0.01633404 +gradient rms 0.00460827 +cart. step max 0.05042522 0.01000000 F +cart. step rms 0.01170955 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91223175 -0.50053087 -0.03634867 + 2 C 1.68436881 -0.78237361 0.47159043 + 3 C 0.95674311 0.02660402 1.45289790 + 4 C 1.40791104 1.51440118 1.68673404 + 5 F 0.48794801 2.20848471 2.38061345 + 6 F 1.64459010 2.17712865 0.51183502 + 7 F 2.58614612 1.52831395 2.40134605 + 8 C 3.54525055 -1.33922585 -0.99668531 + 9 N 4.08675204 -1.98479086 -1.81193444 + 10 H 3.42543912 0.43180105 0.18581821 + 11 H 1.19553725 -1.72485836 0.23731150 + 12 O 0.03698033 -0.41623828 2.12631005 + 13 I -2.90747020 -0.32025539 0.76254032 + 14 I -1.23110614 0.25239765 -1.30451843 + 15 H 3.96939735 -2.72288086 1.66556553 + 16 C 4.51680958 -1.80262401 1.82906157 + 17 H 4.20906226 -1.12372297 2.61549755 + 18 H 5.46230947 -1.64999190 1.32180778 + +Total System Charge 0.00000 + + *** GOStep31 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000292 0.001650 0.002647 + 2 C 0.002665 0.001578 -0.000944 + 3 C -0.002278 -0.000014 -0.001424 + 4 C -0.001409 0.000086 -0.000622 + 5 F -0.000090 0.000352 -0.000264 + 6 F 0.000945 -0.000401 0.000292 + 7 F 0.000266 0.000010 -0.000160 + 8 C -0.015297 0.013807 0.021041 + 9 N 0.015250 -0.015397 -0.021132 + 10 H -0.000519 0.000585 -0.000610 + 11 H -0.000565 0.000285 0.000049 + 12 O -0.003068 -0.000229 -0.001612 + 13 I 0.003856 -0.000250 0.001983 + 14 I 0.002483 -0.001287 0.002448 + 15 H -0.000009 -0.000125 -0.000248 + 16 C -0.002564 -0.000900 -0.001185 + 17 H -0.000040 0.000259 -0.000070 + 18 H 0.000084 -0.000011 -0.000189 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.005) has overlap with TSRC: 0.96032E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.09603 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35833901 0.00250317 + 2 bnd 2 3 0 0 1.46521272 -0.00014033 + 3 bnd 3 4 0 0 1.57218708 0.00255559 + 4 bnd 4 6 0 0 1.36952999 0.00089802 + 5 bnd 4 5 0 0 1.34519611 -0.00054247 + 6 bnd 4 7 0 0 1.37807903 -0.00324108 + 7 bnd 1 8 0 0 1.42350572 0.00079621 + 8 bnd 8 9 0 0 1.17243728 -0.05579584 + 9 bnd 1 10 0 0 1.08719029 -0.00066581 + 10 bnd 2 11 0 0 1.08725361 0.00001330 + 11 bnd 3 12 0 0 1.22292960 -0.00364576 + 12 bnd 13 14 0 0 2.72228945 0.00460907 + 13 bnd 15 16 0 0 1.08317301 -0.00053558 + 14 bnd 16 18 0 0 1.08377719 -0.00044757 + 15 bnd 16 17 0 0 1.08355738 0.00001468 + 16 bnd 2 14 0 0 3.56725503 0.16814412 + 17 bnd 12 13 0 0 3.24636250 0.48241860 + 18 bnd 3 14 0 0 3.52718187 0.29490486 + 19 bnd 1 16 0 0 2.78385918 0.13547300 + 20 bnd 8 16 0 0 3.02382377 0.13901037 + 21 bnd 2 16 0 0 3.30247778 0.20867657 + 22 ang 2 1 8 0 122.14053886 -0.00583806 + 23 ang 2 1 10 0 121.88577023 0.00266176 + 24 ang 2 1 16 0 99.98559708 0.03948749 + 25 ang 8 1 10 0 115.67070954 0.00586559 + 26 ang 8 1 16 0 85.42103673 0.00801694 + 27 ang 10 1 16 0 89.54696985 -0.08028464 + 28 ang 1 2 3 0 125.78755292 0.01288591 + 29 ang 1 2 11 0 120.37799389 -0.00951805 + 30 ang 1 2 14 0 119.49927774 0.02041449 + 31 ang 1 2 16 0 56.11836987 -0.02131612 + 32 ang 3 2 11 0 113.55617420 -0.00059866 + 33 ang 3 2 14 0 76.55181703 0.05192960 + 34 ang 3 2 16 0 108.73534754 0.01130561 + 35 ang 11 2 14 0 77.09777339 -0.10314972 + 36 ang 11 2 16 0 101.91043340 0.03516128 + 37 ang 2 3 4 0 118.65863885 0.00698567 + 38 ang 2 3 12 0 122.84402179 -0.00313179 + 39 ang 2 3 14 0 79.61871031 -0.03751401 + 40 ang 4 3 12 0 118.46399747 -0.00346928 + 41 ang 4 3 14 0 103.51477394 0.10136006 + 42 ang 12 3 14 0 89.26365874 -0.06699698 + 43 ang 3 4 6 0 112.32943673 -0.00851277 + 44 ang 3 4 5 0 111.63803514 -0.00497580 + 45 ang 3 4 7 0 109.39225396 0.00777751 + 46 ang 6 4 5 0 108.12064856 -0.00116371 + 47 ang 6 4 7 0 106.99091670 0.00931861 + 48 ang 5 4 7 0 108.18110674 -0.00175444 + 49 ang 1 8 16 0 66.59263287 0.00493641 + 50 ang 9 8 16 0 114.64651593 0.00511878 + 51 ang 3 12 13 0 116.11158923 0.04589040 + 52 ang 14 13 12 0 76.50712312 -0.04801829 + 53 ang 13 14 2 0 93.68126632 0.06098726 + 54 ang 13 14 3 0 76.99124962 0.07132175 + 55 ang 15 16 18 0 119.33414539 0.00206552 + 56 ang 15 16 17 0 119.88945401 0.00002115 + 57 ang 15 16 1 0 90.28325782 -0.01595930 + 58 ang 15 16 8 0 80.02411628 -0.05583296 + 59 ang 15 16 2 0 76.52485124 0.03113758 + 60 ang 18 16 17 0 119.94977036 -0.00292013 + 61 ang 18 16 1 0 97.08535274 -0.00097771 + 62 ang 18 16 8 0 79.70836265 0.04843702 + 63 ang 18 16 2 0 120.82029422 -0.01666743 + 64 ang 17 16 1 0 91.69508691 0.02061623 + 65 ang 17 16 8 0 119.40468273 0.01208158 + 66 ang 17 16 2 0 82.02036304 -0.01106017 + 67 ang 8 16 2 0 45.00577118 -0.02719318 + 68 dih 8 1 2 3 180.44418171 0.02479210 + 69 dih 8 1 2 11 6.90710006 -0.00794427 + 70 dih 8 1 2 14 -85.05635321 0.11892589 + 71 dih 8 1 2 16 90.85308025 0.03335212 + 72 dih 10 1 2 3 -6.15248756 0.06186007 + 73 dih 10 1 2 11 180.31043078 0.02912370 + 74 dih 10 1 2 14 88.34697752 0.15599386 + 75 dih 10 1 2 16 264.25641097 0.07042010 + 76 dih 16 1 2 3 89.59110146 -0.00856002 + 77 dih 16 1 2 11 -83.94598019 -0.04129639 + 78 dih 16 1 2 14 184.09056654 0.08557376 + 79 dih 1 2 3 4 17.03200853 -0.03420655 + 80 dih 1 2 3 12 199.16645546 -0.04484913 + 81 dih 1 2 3 14 116.85641390 0.06140470 + 82 dih 11 2 3 4 190.95101754 -0.00394141 + 83 dih 11 2 3 12 13.08546448 -0.01458400 + 84 dih 11 2 3 14 -69.22457709 0.09166983 + 85 dih 14 2 3 4 260.17559463 -0.09561125 + 86 dih 14 2 3 12 82.31004156 -0.10625383 + 87 dih 16 2 3 4 78.26929411 -0.05355346 + 88 dih 16 2 3 12 260.40374105 -0.06419605 + 89 dih 16 2 3 14 178.09369948 0.04205778 + 90 dih 2 3 4 6 44.85415835 0.06779511 + 91 dih 2 3 4 5 166.49926474 0.05653118 + 92 dih 2 3 4 7 -73.79776611 0.05630193 + 93 dih 12 3 4 6 222.81436114 0.07793858 + 94 dih 12 3 4 5 -15.54053247 0.06667464 + 95 dih 12 3 4 7 104.16243668 0.06644539 + 96 dih 14 3 4 6 -40.56643597 0.05598788 + 97 dih 14 3 4 5 81.07867042 0.04472394 + 98 dih 14 3 4 7 200.78163957 0.04449469 + 99 dih 2 1 8 16 261.07612782 -0.05142513 + 100 dih 10 1 8 16 87.28922167 -0.08622735 + 101 dih 2 3 12 13 -85.94771960 0.10056198 + 102 dih 4 3 12 13 96.18278213 0.08971530 + 103 dih 14 3 12 13 -8.82111385 0.01144825 + 104 dih 12 13 14 2 13.38426111 -0.00547960 + 105 dih 12 13 14 3 -3.74317563 0.00690366 + 106 dih 1 2 14 13 190.99931344 -0.05334128 + 107 dih 1 2 14 3 236.25207718 -0.04195260 + 108 dih 3 2 14 13 -45.25276374 -0.01138867 + 109 dih 11 2 14 13 73.19350654 0.00948753 + 110 dih 11 2 14 3 118.44627028 0.02087620 + 111 dih 3 12 13 14 11.78931256 -0.00453132 + 112 dih 2 3 14 13 133.32923642 0.01052783 + 113 dih 4 3 14 13 250.55033474 0.00311872 + 114 dih 4 3 14 2 117.22109832 -0.00740911 + 115 dih 12 3 14 13 9.70252510 -0.00602274 + 116 dih 12 3 14 2 236.37328868 -0.01655058 + 117 dih 2 1 16 15 54.09654680 0.10310674 + 118 dih 2 1 16 18 173.71965683 0.10265176 + 119 dih 2 1 16 17 -65.81739911 0.10287000 + 120 dih 2 1 16 8 121.85756634 -0.00384214 + 121 dih 8 1 16 15 -67.76101954 0.10694888 + 122 dih 8 1 16 18 51.86209049 0.10649390 + 123 dih 8 1 16 17 172.32503455 0.10671214 + 124 dih 8 1 16 2 238.14243366 0.00384214 + 125 dih 10 1 16 15 176.43890297 0.09419900 + 126 dih 10 1 16 18 -63.93798700 0.09374401 + 127 dih 10 1 16 17 56.52495706 0.09396226 + 128 dih 10 1 16 8 244.19992251 -0.01274989 + 129 dih 10 1 16 2 122.34235617 -0.00890774 + 130 dih 1 8 16 15 109.98011998 0.09271702 + 131 dih 1 8 16 18 232.49341021 0.09701621 + 132 dih 1 8 16 17 -8.81447527 0.12375847 + 133 dih 1 8 16 2 29.11231022 -0.00627355 + 134 dih 9 8 16 15 -72.63927362 0.17786235 + 135 dih 9 8 16 18 49.87401661 0.18216154 + 136 dih 9 8 16 17 168.56613113 0.20890381 + 137 dih 9 8 16 1 177.38060640 0.08514533 + 138 dih 9 8 16 2 206.49291662 0.07887178 + 139 dih 1 2 16 15 236.40048754 0.10085206 + 140 dih 1 2 16 18 -7.26217072 0.11971091 + 141 dih 1 2 16 17 112.96246139 0.10680672 + 142 dih 1 2 16 8 -34.30583895 -0.00329071 + 143 dih 3 2 16 15 115.33268494 0.09145673 + 144 dih 3 2 16 18 231.67002668 0.11031557 + 145 dih 3 2 16 17 -8.10534121 0.09741138 + 146 dih 3 2 16 1 238.93219740 -0.00939534 + 147 dih 3 2 16 8 204.62635845 -0.01268605 + 148 dih 11 2 16 15 -4.85492823 0.06892178 + 149 dih 11 2 16 18 111.48241351 0.08778062 + 150 dih 11 2 16 17 231.70704562 0.07487643 + 151 dih 11 2 16 1 118.74458423 -0.03193029 + 152 dih 11 2 16 8 84.43874528 -0.03522100 + +---------------------------------------------------------------------- +Geometry Convergence after Step 31 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48304170 Hartree +energy change 0.00014346 0.00018000 T +constrained gradient max 0.02114924 0.00100000 F +constrained gradient rms 0.00588465 0.00066667 F +gradient max 0.02114924 +gradient rms 0.00588465 +cart. step max 0.04127632 0.01000000 F +cart. step rms 0.01227318 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91153350 -0.49447070 -0.04045007 + 2 C 1.68678366 -0.78494492 0.46885778 + 3 C 0.95647920 0.02052768 1.45161737 + 4 C 1.39637057 1.51253506 1.67966990 + 5 F 0.47003189 2.20303674 2.36865811 + 6 F 1.63194388 2.17244654 0.50304886 + 7 F 2.57294238 1.53708372 2.39690182 + 8 C 3.55427126 -1.33153604 -0.99554753 + 9 N 4.11008978 -1.97158584 -1.80815519 + 10 H 3.41609188 0.44355438 0.17794387 + 11 H 1.20505749 -1.73223312 0.23919745 + 12 O 0.04463231 -0.42898742 2.13142047 + 13 I -2.88566311 -0.30953192 0.78315556 + 14 I -1.22420427 0.27011158 -1.29394724 + 15 H 3.94068850 -2.71930208 1.68552425 + 16 C 4.51454995 -1.81228632 1.83168506 + 17 H 4.22909265 -1.11151087 2.60723977 + 18 H 5.45820907 -1.69126823 1.31262231 + +Total System Charge 0.00000 + + *** GOStep32 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000374 0.001973 0.003239 + 2 C 0.002883 0.001368 -0.001563 + 3 C -0.002461 0.000067 -0.001049 + 4 C -0.001699 0.000175 -0.000780 + 5 F -0.000051 0.000331 -0.000253 + 6 F 0.001067 -0.000506 0.000320 + 7 F 0.000402 -0.000017 -0.000210 + 8 C -0.019247 0.016778 0.025677 + 9 N 0.019085 -0.018653 -0.025677 + 10 H -0.000734 0.000784 -0.000783 + 11 H -0.000625 0.000299 0.000121 + 12 O -0.003409 -0.000301 -0.001692 + 13 I 0.004363 -0.000289 0.002305 + 14 I 0.002690 -0.001234 0.002312 + 15 H -0.000027 -0.000139 -0.000314 + 16 C -0.002625 -0.000969 -0.001214 + 17 H -0.000063 0.000357 -0.000157 + 18 H 0.000077 -0.000024 -0.000283 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.24615E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24615 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35785931 -0.00641310 + 2 bnd 2 3 0 0 1.46558764 0.00606304 + 3 bnd 3 4 0 0 1.57213180 0.00262875 + 4 bnd 4 6 0 0 1.36945793 -0.00006557 + 5 bnd 4 5 0 0 1.34521399 -0.00029797 + 6 bnd 4 7 0 0 1.37816744 -0.00311664 + 7 bnd 1 8 0 0 1.42337675 -0.00312200 + 8 bnd 8 9 0 0 1.17427815 -0.04050424 + 9 bnd 1 10 0 0 1.08727463 0.00039315 + 10 bnd 2 11 0 0 1.08727131 0.00029390 + 11 bnd 3 12 0 0 1.22297213 -0.00455088 + 12 bnd 13 14 0 0 2.72227628 0.00560988 + 13 bnd 15 16 0 0 1.08321629 0.00000570 + 14 bnd 16 18 0 0 1.08377306 -0.00059281 + 15 bnd 16 17 0 0 1.08353921 -0.00021685 + 16 bnd 2 14 0 0 3.56293088 0.15865400 + 17 bnd 12 13 0 0 3.22780408 0.35582643 + 18 bnd 3 14 0 0 3.51508144 0.20080285 + 19 bnd 1 16 0 0 2.79485057 0.34881191 + 20 bnd 8 16 0 0 3.02431812 0.19559742 + 21 bnd 2 16 0 0 3.30287613 0.28129272 + 22 ang 2 1 8 0 122.22002508 0.00308496 + 23 ang 2 1 10 0 121.85575067 0.00009308 + 24 ang 2 1 16 0 99.50997462 -0.01526370 + 25 ang 8 1 10 0 115.63204646 0.00177158 + 26 ang 8 1 16 0 85.01982096 -0.04487881 + 27 ang 10 1 16 0 90.34817249 0.00379645 + 28 ang 1 2 3 0 125.68990760 0.00309061 + 29 ang 1 2 11 0 120.44952029 -0.00270385 + 30 ang 1 2 14 0 119.20963127 -0.00947908 + 31 ang 1 2 16 0 56.56980531 0.03626539 + 32 ang 3 2 11 0 113.55904491 0.00026422 + 33 ang 3 2 14 0 76.22551058 0.02018223 + 34 ang 3 2 16 0 108.71646311 0.00931979 + 35 ang 11 2 14 0 77.96553037 -0.01743798 + 36 ang 11 2 16 0 101.27301556 -0.04046041 + 37 ang 2 3 4 0 118.64772958 0.00711722 + 38 ang 2 3 12 0 122.83779751 -0.00418875 + 39 ang 2 3 14 0 79.88639419 -0.00966446 + 40 ang 4 3 12 0 118.47769531 -0.00296878 + 41 ang 4 3 14 0 102.67989234 0.01812840 + 42 ang 12 3 14 0 89.86919239 -0.00690714 + 43 ang 3 4 6 0 112.38433019 -0.00338941 + 44 ang 3 4 5 0 111.63908429 -0.00533631 + 45 ang 3 4 7 0 109.34608437 0.00363130 + 46 ang 6 4 5 0 108.12932841 -0.00054923 + 47 ang 6 4 7 0 106.95987256 0.00680854 + 48 ang 5 4 7 0 108.19159533 -0.00063161 + 49 ang 1 8 16 0 67.01939778 0.06609631 + 50 ang 9 8 16 0 114.20334669 -0.05510007 + 51 ang 3 12 13 0 115.53667447 -0.01544844 + 52 ang 14 13 12 0 76.85139417 -0.01782109 + 53 ang 13 14 2 0 93.33001753 0.03346402 + 54 ang 13 14 3 0 76.55830833 0.03626872 + 55 ang 15 16 18 0 119.35108321 0.00565549 + 56 ang 15 16 17 0 119.90441720 0.00173902 + 57 ang 15 16 1 0 90.03288161 -0.05255723 + 58 ang 15 16 8 0 80.72061385 0.02548456 + 59 ang 15 16 2 0 75.59374899 -0.09218868 + 60 ang 18 16 17 0 119.99854241 0.00537124 + 61 ang 18 16 1 0 97.23496156 0.01992706 + 62 ang 18 16 8 0 79.10495690 -0.02808023 + 63 ang 18 16 2 0 120.87149624 -0.00466193 + 64 ang 17 16 1 0 91.34074346 -0.02543145 + 65 ang 17 16 8 0 118.85919506 -0.05245380 + 66 ang 17 16 2 0 82.45044800 0.04064849 + 67 ang 8 16 2 0 45.00717761 -0.03679012 + 68 dih 8 1 2 3 180.04380606 -0.02495385 + 69 dih 8 1 2 11 6.76953713 -0.03267182 + 70 dih 8 1 2 14 -86.18706774 -0.00263065 + 71 dih 8 1 2 16 90.08784056 -0.06259549 + 72 dih 10 1 2 3 -6.43703798 0.04281094 + 73 dih 10 1 2 11 180.28869308 0.03509297 + 74 dih 10 1 2 14 87.33208821 0.06513414 + 75 dih 10 1 2 16 263.60699651 0.00516930 + 76 dih 16 1 2 3 89.95596551 0.03764164 + 77 dih 16 1 2 11 -83.31830343 0.02992367 + 78 dih 16 1 2 14 183.72509170 0.05996484 + 79 dih 1 2 3 4 17.25579289 -0.01279979 + 80 dih 1 2 3 12 199.49717006 -0.01161624 + 81 dih 1 2 3 14 116.26692029 0.00223206 + 82 dih 11 2 3 4 190.93216452 -0.00571083 + 83 dih 11 2 3 12 13.17354169 -0.00452728 + 84 dih 11 2 3 14 -70.05670809 0.00932102 + 85 dih 14 2 3 4 260.98887261 -0.01503185 + 86 dih 14 2 3 12 83.23024978 -0.01384830 + 87 dih 16 2 3 4 79.03773937 0.03779898 + 88 dih 16 2 3 12 261.27911654 0.03898253 + 89 dih 16 2 3 14 178.04886676 0.05283083 + 90 dih 2 3 4 6 44.41775280 0.02707321 + 91 dih 2 3 4 5 166.11441307 0.02002903 + 92 dih 2 3 4 7 -74.19921540 0.01825816 + 93 dih 12 3 4 6 222.27534332 0.02589902 + 94 dih 12 3 4 5 -16.02799640 0.01885485 + 95 dih 12 3 4 7 103.65837513 0.01708398 + 96 dih 14 3 4 6 -40.86807234 0.02722848 + 97 dih 14 3 4 5 80.82858794 0.02018431 + 98 dih 14 3 4 7 200.51495947 0.01841344 + 99 dih 2 1 8 16 261.88759453 0.04584336 + 100 dih 10 1 8 16 87.99166173 -0.01789546 + 101 dih 2 3 12 13 -86.88892326 0.00262217 + 102 dih 4 3 12 13 95.34883402 0.00356619 + 103 dih 14 3 12 13 -9.03883158 -0.01293555 + 104 dih 12 13 14 2 13.28474213 -0.01858926 + 105 dih 12 13 14 3 -3.85546031 -0.00542793 + 106 dih 1 2 14 13 191.49743294 -0.00388185 + 107 dih 1 2 14 3 236.55625995 -0.01296336 + 108 dih 3 2 14 13 -45.05882701 0.00908151 + 109 dih 11 2 14 13 73.17296851 0.00876710 + 110 dih 11 2 14 3 118.23179552 -0.00031441 + 111 dih 3 12 13 14 12.02379192 0.02357650 + 112 dih 2 3 14 13 133.40294495 0.02132770 + 113 dih 4 3 14 13 250.72759677 0.02553522 + 114 dih 4 3 14 2 117.32465182 0.00420752 + 115 dih 12 3 14 13 9.95149369 0.02282558 + 116 dih 12 3 14 2 236.54854873 0.00149789 + 117 dih 2 1 16 15 52.05529900 -0.15122431 + 118 dih 2 1 16 18 171.67011294 -0.15144190 + 119 dih 2 1 16 17 -67.85903598 -0.14771044 + 120 dih 2 1 16 8 121.87395293 -0.00409282 + 121 dih 8 1 16 15 -69.81865393 -0.14713149 + 122 dih 8 1 16 18 49.79616001 -0.14734908 + 123 dih 8 1 16 17 170.26701109 -0.14361763 + 124 dih 8 1 16 2 238.12604707 0.00409282 + 125 dih 10 1 16 15 174.47824332 -0.15153572 + 126 dih 10 1 16 18 -65.90694275 -0.15175331 + 127 dih 10 1 16 17 54.56390834 -0.14802185 + 128 dih 10 1 16 8 244.29689725 -0.00440423 + 129 dih 10 1 16 2 122.42294431 -0.00031141 + 130 dih 1 8 16 15 108.00104397 -0.15422295 + 131 dih 1 8 16 18 230.49593609 -0.14726275 + 132 dih 1 8 16 17 -11.12655017 -0.16467933 + 133 dih 1 8 16 2 29.13624972 -0.00445019 + 134 dih 9 8 16 15 -75.00485585 -0.09733655 + 135 dih 9 8 16 18 47.49003627 -0.09037634 + 136 dih 9 8 16 17 165.86755000 -0.10779292 + 137 dih 9 8 16 1 176.99410018 0.05688641 + 138 dih 9 8 16 2 206.13034990 0.05243622 + 139 dih 1 2 16 15 234.50896277 -0.12834558 + 140 dih 1 2 16 18 -9.63912560 -0.17546847 + 141 dih 1 2 16 17 110.91629257 -0.14526556 + 142 dih 1 2 16 8 -34.26513871 0.00066340 + 143 dih 3 2 16 15 113.54978973 -0.12572434 + 144 dih 3 2 16 18 229.40170136 -0.17284723 + 145 dih 3 2 16 17 -10.04288047 -0.14264432 + 146 dih 3 2 16 1 239.04082696 0.00262124 + 147 dih 3 2 16 8 204.77568825 0.00328464 + 148 dih 11 2 16 15 -6.30780798 -0.10943008 + 149 dih 11 2 16 18 109.54410365 -0.15655297 + 150 dih 11 2 16 17 230.09952182 -0.12635006 + 151 dih 11 2 16 1 119.18322925 0.01891550 + 152 dih 11 2 16 8 84.91809054 0.01957890 + Oscillation detected, halving the step + Persistent oscillations may indicate discontinuity in the atomic forces. + +---------------------------------------------------------------------- +Geometry Convergence after Step 32 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48279640 Hartree +energy change 0.00024530 0.00018000 F +constrained gradient max 0.02568549 0.00100000 F +constrained gradient rms 0.00718473 0.00066667 F +gradient max 0.02568549 +gradient rms 0.00718473 +cart. step max 0.02301500 0.01000000 F +cart. step rms 0.00579447 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91167183 -0.49806984 -0.03825688 + 2 C 1.68545519 -0.78472570 0.47024964 + 3 C 0.95649602 0.02238887 1.45232048 + 4 C 1.40177536 1.51247611 1.68235791 + 5 F 0.47858679 2.20516617 2.37334957 + 6 F 1.63813140 2.17307464 0.50624041 + 7 F 2.57924094 1.53210907 2.39829358 + 8 C 3.55012492 -1.33590350 -0.99564974 + 9 N 4.10180463 -1.97715268 -1.80993065 + 10 H 3.41959495 0.43786105 0.18114451 + 11 H 1.20053797 -1.72989916 0.23865578 + 12 O 0.04112434 -0.42393777 2.12954061 + 13 I -2.89155043 -0.31289442 0.77632860 + 14 I -1.22496738 0.26362009 -1.29748126 + 15 H 3.95405145 -2.72092067 1.67453921 + 16 C 4.51332219 -1.80634337 1.82973721 + 17 H 4.21526010 -1.11695740 2.61075710 + 18 H 5.45824032 -1.66825323 1.31724647 + +Total System Charge 0.00000 + + *** GOStep33 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000301 0.001998 0.003099 + 2 C 0.002972 0.001447 -0.001421 + 3 C -0.002395 0.000028 -0.001147 + 4 C -0.001605 0.000187 -0.000747 + 5 F -0.000080 0.000330 -0.000244 + 6 F 0.001055 -0.000506 0.000294 + 7 F 0.000370 -0.000030 -0.000216 + 8 C -0.018919 0.016573 0.025407 + 9 N 0.018713 -0.018462 -0.025434 + 10 H -0.000683 0.000741 -0.000712 + 11 H -0.000631 0.000313 0.000076 + 12 O -0.003364 -0.000285 -0.001707 + 13 I 0.004248 -0.000278 0.002221 + 14 I 0.002646 -0.001265 0.002388 + 15 H -0.000031 -0.000140 -0.000285 + 16 C -0.002619 -0.000961 -0.001201 + 17 H -0.000067 0.000327 -0.000111 + 18 H 0.000087 -0.000017 -0.000259 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.26934E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.26934 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35807133 -0.00792469 + 2 bnd 2 3 0 0 1.46535953 0.00636878 + 3 bnd 3 4 0 0 1.57211669 0.00285107 + 4 bnd 4 6 0 0 1.36949150 -0.00004701 + 5 bnd 4 5 0 0 1.34520115 -0.00025396 + 6 bnd 4 7 0 0 1.37817798 -0.00362385 + 7 bnd 1 8 0 0 1.42344254 -0.00292231 + 8 bnd 8 9 0 0 1.17413986 -0.03480343 + 9 bnd 1 10 0 0 1.08723939 0.00041635 + 10 bnd 2 11 0 0 1.08725954 0.00029354 + 11 bnd 3 12 0 0 1.22300445 -0.00554775 + 12 bnd 13 14 0 0 2.72223353 0.00605969 + 13 bnd 15 16 0 0 1.08319981 0.00008806 + 14 bnd 16 18 0 0 1.08378315 -0.00048300 + 15 bnd 16 17 0 0 1.08355253 -0.00000408 + 16 bnd 2 14 0 0 3.56292871 0.18537234 + 17 bnd 12 13 0 0 3.23173246 0.42940758 + 18 bnd 3 14 0 0 3.51829286 0.24361183 + 19 bnd 1 16 0 0 2.78680200 0.38137216 + 20 bnd 8 16 0 0 3.02189908 0.22144561 + 21 bnd 2 16 0 0 3.29980922 0.31502504 + 22 ang 2 1 8 0 122.18003098 0.00073501 + 23 ang 2 1 10 0 121.86718368 0.00131349 + 24 ang 2 1 16 0 99.72121352 -0.01293541 + 25 ang 8 1 10 0 115.64996600 0.00394504 + 26 ang 8 1 16 0 85.22388157 -0.04604667 + 27 ang 10 1 16 0 90.02076060 -0.00937144 + 28 ang 1 2 3 0 125.72140075 0.00289443 + 29 ang 1 2 11 0 120.42649154 -0.00233483 + 30 ang 1 2 14 0 119.31916122 -0.00319322 + 31 ang 1 2 16 0 56.34685986 0.03690520 + 32 ang 3 2 11 0 113.55972021 0.00070329 + 33 ang 3 2 14 0 76.35475214 0.02692627 + 34 ang 3 2 16 0 108.70693965 0.00557183 + 35 ang 11 2 14 0 77.63038796 -0.03687213 + 36 ang 11 2 16 0 101.58544749 -0.03182416 + 37 ang 2 3 4 0 118.63466539 0.00471932 + 38 ang 2 3 12 0 122.84916827 -0.00330163 + 39 ang 2 3 14 0 79.77030755 -0.01427979 + 40 ang 4 3 12 0 118.48100908 -0.00138455 + 41 ang 4 3 14 0 103.00234446 0.03409633 + 42 ang 12 3 14 0 89.64099681 -0.01902087 + 43 ang 3 4 6 0 112.35965575 -0.00593081 + 44 ang 3 4 5 0 111.64462133 -0.00475754 + 45 ang 3 4 7 0 109.35988009 0.00388643 + 46 ang 6 4 5 0 108.13133337 0.00046931 + 47 ang 6 4 7 0 106.96605656 0.00690088 + 48 ang 5 4 7 0 108.18931729 0.00006537 + 49 ang 1 8 16 0 66.78032369 0.06976339 + 50 ang 9 8 16 0 114.43305626 -0.05854341 + 51 ang 3 12 13 0 115.77240437 -0.00546639 + 52 ang 14 13 12 0 76.74447238 -0.02659107 + 53 ang 13 14 2 0 93.42909622 0.04321607 + 54 ang 13 14 3 0 76.68326949 0.04858023 + 55 ang 15 16 18 0 119.33970370 0.00615348 + 56 ang 15 16 17 0 119.89634392 0.00175129 + 57 ang 15 16 1 0 90.20597979 -0.05492199 + 58 ang 15 16 8 0 80.38151451 0.01200197 + 59 ang 15 16 2 0 76.10784480 -0.08368489 + 60 ang 18 16 17 0 119.97433253 0.00522694 + 61 ang 18 16 1 0 97.14066215 0.01756890 + 62 ang 18 16 8 0 79.39378511 -0.01769725 + 63 ang 18 16 2 0 120.85774904 -0.00936899 + 64 ang 17 16 1 0 91.51136504 -0.02238247 + 65 ang 17 16 8 0 119.15661353 -0.05073482 + 66 ang 17 16 2 0 82.19791823 0.03521558 + 67 ang 8 16 2 0 45.04522732 -0.04200700 + 68 dih 8 1 2 3 180.21894955 -0.02999552 + 69 dih 8 1 2 11 6.84247381 -0.04500212 + 70 dih 8 1 2 14 -85.73193009 0.00617791 + 71 dih 8 1 2 16 90.45784680 -0.06294905 + 72 dih 10 1 2 3 -6.37729872 0.05215297 + 73 dih 10 1 2 11 180.24622554 0.03714637 + 74 dih 10 1 2 14 87.67182164 0.08832639 + 75 dih 10 1 2 16 263.86159853 0.01919943 + 76 dih 16 1 2 3 89.76110275 0.03295354 + 77 dih 16 1 2 11 -83.61537299 0.01794694 + 78 dih 16 1 2 14 183.81022311 0.06912696 + 79 dih 1 2 3 4 17.17268138 -0.01652113 + 80 dih 1 2 3 12 199.36409922 -0.01741921 + 81 dih 1 2 3 14 116.49281848 0.01456082 + 82 dih 11 2 3 4 190.94359009 -0.00256845 + 83 dih 11 2 3 12 13.13500793 -0.00346653 + 84 dih 11 2 3 14 -69.73627281 0.02851350 + 85 dih 14 2 3 4 260.67986290 -0.03108195 + 86 dih 14 2 3 12 82.87128074 -0.03198003 + 87 dih 16 2 3 4 78.67393950 0.03247044 + 88 dih 16 2 3 12 260.86535735 0.03157235 + 89 dih 16 2 3 14 177.99407660 0.06355238 + 90 dih 2 3 4 6 44.59196547 0.03902221 + 91 dih 2 3 4 5 166.27748975 0.03189630 + 92 dih 2 3 4 7 -74.02642415 0.03152549 + 93 dih 12 3 4 6 222.49751005 0.03982183 + 94 dih 12 3 4 5 -15.81696566 0.03269592 + 95 dih 12 3 4 7 103.87912043 0.03232511 + 96 dih 14 3 4 6 -40.72813729 0.03650649 + 97 dih 14 3 4 5 80.95738699 0.02938058 + 98 dih 14 3 4 7 200.65347309 0.02900976 + 99 dih 2 1 8 16 261.51085774 0.04388164 + 100 dih 10 1 8 16 87.72372868 -0.03337606 + 101 dih 2 3 12 13 -86.50487507 0.02249167 + 102 dih 4 3 12 13 95.68334493 0.02145447 + 103 dih 14 3 12 13 -8.94660742 -0.00679787 + 104 dih 12 13 14 2 13.33544300 -0.01645091 + 105 dih 12 13 14 3 -3.80862827 -0.00241544 + 106 dih 1 2 14 13 191.31447387 -0.01264894 + 107 dih 1 2 14 3 236.44551651 -0.01651094 + 108 dih 3 2 14 13 -45.13104264 0.00386201 + 109 dih 11 2 14 13 73.18461713 0.00921692 + 110 dih 11 2 14 3 118.31565977 0.00535492 + 111 dih 3 12 13 14 11.91663354 0.01709862 + 112 dih 2 3 14 13 133.36442706 0.01963901 + 113 dih 4 3 14 13 250.62943175 0.01929901 + 114 dih 4 3 14 2 117.26500469 -0.00034001 + 115 dih 12 3 14 13 9.83722518 0.01693824 + 116 dih 12 3 14 2 236.47279812 -0.00270077 + 117 dih 2 1 16 15 53.13150229 -0.12542169 + 118 dih 2 1 16 18 172.75314486 -0.12574587 + 119 dih 2 1 16 17 -66.78278905 -0.12195170 + 120 dih 2 1 16 8 121.86428928 -0.00660549 + 121 dih 8 1 16 15 -68.73278699 -0.11881620 + 122 dih 8 1 16 18 50.88885558 -0.11914038 + 123 dih 8 1 16 17 171.35292166 -0.11534621 + 124 dih 8 1 16 2 238.13571072 0.00660549 + 125 dih 10 1 16 15 175.52326473 -0.12669316 + 126 dih 10 1 16 18 -64.85509269 -0.12701734 + 127 dih 10 1 16 17 55.60897339 -0.12322316 + 128 dih 10 1 16 8 244.25605173 -0.00787696 + 129 dih 10 1 16 2 122.39176244 -0.00127147 + 130 dih 1 8 16 15 109.05947923 -0.12900239 + 131 dih 1 8 16 18 231.56259685 -0.12058564 + 132 dih 1 8 16 17 -9.91007305 -0.13182416 + 133 dih 1 8 16 2 29.13311602 -0.00439372 + 134 dih 9 8 16 15 -73.90977177 -0.08138238 + 135 dih 9 8 16 18 48.59334585 -0.07296563 + 136 dih 9 8 16 17 167.12067595 -0.08420415 + 137 dih 9 8 16 1 177.03074900 0.04762001 + 138 dih 9 8 16 2 206.16386503 0.04322629 + 139 dih 1 2 16 15 235.49890760 -0.10343318 + 140 dih 1 2 16 18 -8.38395195 -0.14549769 + 141 dih 1 2 16 17 111.98511016 -0.11953633 + 142 dih 1 2 16 8 -34.28824623 -0.00070213 + 143 dih 3 2 16 15 114.49586196 -0.10276825 + 144 dih 3 2 16 18 230.61300240 -0.14483276 + 145 dih 3 2 16 17 -9.01793549 -0.11887140 + 146 dih 3 2 16 1 238.99695435 0.00066493 + 147 dih 3 2 16 8 204.70870812 -0.00003720 + 148 dih 11 2 16 15 -5.51691326 -0.08972277 + 149 dih 11 2 16 18 110.60022719 -0.13178728 + 150 dih 11 2 16 17 230.96928929 -0.10582592 + 151 dih 11 2 16 1 118.98417914 0.01371042 + 152 dih 11 2 16 8 84.69593290 0.01300828 + +---------------------------------------------------------------------- +Geometry Convergence after Step 33 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48284676 Hartree +energy change -0.00005036 0.00018000 T +constrained gradient max 0.02544701 0.00100000 F +constrained gradient rms 0.00709436 0.00066667 F +gradient max 0.02544701 +gradient rms 0.00709436 +cart. step max 0.04896580 0.01000000 F +cart. step rms 0.01124721 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91271457 -0.50696096 -0.03296087 + 2 C 1.68326462 -0.78674899 0.47341374 + 3 C 0.95636080 0.02356228 1.45359438 + 4 C 1.41062212 1.51041671 1.68634374 + 5 F 0.49201394 2.20782371 2.37862316 + 6 F 1.65072924 2.17139585 0.51114063 + 7 F 2.58850278 1.52205874 2.40201964 + 8 C 3.54369562 -1.34528040 -0.99523266 + 9 N 4.08903036 -1.98799964 -1.81301213 + 10 H 3.42521482 0.42636688 0.18651951 + 11 H 1.19308714 -1.72850469 0.23912577 + 12 O 0.03478569 -0.41703707 2.12650652 + 13 I -2.89122890 -0.31463748 0.76994757 + 14 I -1.21907907 0.25589465 -1.30076996 + 15 H 3.97798355 -2.72179232 1.65115228 + 16 C 4.50601206 -1.79188256 1.82347471 + 17 H 4.18234854 -1.12574903 2.61443283 + 18 H 5.45284267 -1.61928743 1.32512368 + +Total System Charge 0.00000 + + *** GOStep34 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000154 0.002154 0.003017 + 2 C 0.003094 0.001463 -0.001303 + 3 C -0.002416 0.000024 -0.001209 + 4 C -0.001610 0.000165 -0.000738 + 5 F -0.000047 0.000350 -0.000259 + 6 F 0.001055 -0.000512 0.000313 + 7 F 0.000355 -0.000011 -0.000240 + 8 C -0.019216 0.017165 0.026159 + 9 N 0.019014 -0.019138 -0.026317 + 10 H -0.000610 0.000689 -0.000645 + 11 H -0.000694 0.000355 0.000021 + 12 O -0.003539 -0.000282 -0.001884 + 13 I 0.004362 -0.000283 0.002252 + 14 I 0.002711 -0.001334 0.002575 + 15 H -0.000002 -0.000104 -0.000288 + 16 C -0.002587 -0.001043 -0.001176 + 17 H -0.000090 0.000306 -0.000068 + 18 H 0.000066 0.000032 -0.000210 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.10416E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.10416 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35876554 0.00045299 + 2 bnd 2 3 0 0 1.46483705 0.00071999 + 3 bnd 3 4 0 0 1.57202472 0.00212271 + 4 bnd 4 6 0 0 1.36954269 0.00064145 + 5 bnd 4 5 0 0 1.34516479 -0.00072807 + 6 bnd 4 7 0 0 1.37830707 -0.00242253 + 7 bnd 1 8 0 0 1.42368661 0.00102603 + 8 bnd 8 9 0 0 1.17441102 -0.03432993 + 9 bnd 1 10 0 0 1.08716558 -0.00041771 + 10 bnd 2 11 0 0 1.08722979 -0.00006694 + 11 bnd 3 12 0 0 1.22320857 -0.00404669 + 12 bnd 13 14 0 0 2.72203289 0.00506864 + 13 bnd 15 16 0 0 1.08316263 -0.00021927 + 14 bnd 16 18 0 0 1.08380396 -0.00011976 + 15 bnd 16 17 0 0 1.08356204 0.00014719 + 16 bnd 2 14 0 0 3.55786909 0.15582455 + 17 bnd 12 13 0 0 3.22680945 0.45090190 + 18 bnd 3 14 0 0 3.51753321 0.28268610 + 19 bnd 1 16 0 0 2.76332652 0.14701985 + 20 bnd 8 16 0 0 3.01174661 0.13126396 + 21 bnd 2 16 0 0 3.28646637 0.20117989 + 22 ang 2 1 8 0 122.11785268 -0.00623943 + 23 ang 2 1 10 0 121.87612312 0.00262976 + 24 ang 2 1 16 0 100.11348975 0.03156588 + 25 ang 8 1 10 0 115.66050689 0.00667975 + 26 ang 8 1 16 0 85.68327646 0.00065771 + 27 ang 10 1 16 0 89.52770802 -0.06889000 + 28 ang 1 2 3 0 125.76567924 0.00755398 + 29 ang 1 2 11 0 120.39749776 -0.00486568 + 30 ang 1 2 14 0 119.46783320 0.01574186 + 31 ang 1 2 16 0 55.86882690 -0.01419579 + 32 ang 3 2 11 0 113.55471231 -0.00006517 + 33 ang 3 2 14 0 76.51217375 0.05151363 + 34 ang 3 2 16 0 108.69444950 0.00449576 + 35 ang 11 2 14 0 77.20882180 -0.09615027 + 36 ang 11 2 16 0 102.17155458 0.03357930 + 37 ang 2 3 4 0 118.61231528 0.00187199 + 38 ang 2 3 12 0 122.86910519 -0.00123250 + 39 ang 2 3 14 0 79.59963574 -0.03802853 + 40 ang 4 3 12 0 118.48602637 -0.00024719 + 41 ang 4 3 14 0 103.42519970 0.09199460 + 42 ang 12 3 14 0 89.34721323 -0.05790348 + 43 ang 3 4 6 0 112.33945084 -0.00991738 + 44 ang 3 4 5 0 111.66803309 -0.00247585 + 45 ang 3 4 7 0 109.37881547 0.00648417 + 46 ang 6 4 5 0 108.12666460 0.00050527 + 47 ang 6 4 7 0 106.95735655 0.00673142 + 48 ang 5 4 7 0 108.17915822 -0.00072632 + 49 ang 1 8 16 0 66.19344099 0.01178116 + 50 ang 9 8 16 0 114.97218873 -0.00496374 + 51 ang 3 12 13 0 116.13416523 0.03704868 + 52 ang 14 13 12 0 76.66900007 -0.04106941 + 53 ang 13 14 2 0 93.45984738 0.05513965 + 54 ang 13 14 3 0 76.72636184 0.06314444 + 55 ang 15 16 18 0 119.30395865 0.00198710 + 56 ang 15 16 17 0 119.88751493 0.00128764 + 57 ang 15 16 1 0 90.64414012 -0.01484398 + 58 ang 15 16 8 0 79.78448414 -0.06457059 + 59 ang 15 16 2 0 77.20346635 0.03893894 + 60 ang 18 16 17 0 119.91403975 -0.00244640 + 61 ang 18 16 1 0 96.93578168 -0.00596939 + 62 ang 18 16 8 0 79.93183552 0.05202887 + 63 ang 18 16 2 0 120.84758462 -0.02038735 + 64 ang 17 16 1 0 91.85149974 0.01702341 + 65 ang 17 16 8 0 119.77338117 0.00985646 + 66 ang 17 16 2 0 81.67940851 -0.02182204 + 67 ang 8 16 2 0 45.23078251 -0.02648264 + 68 dih 8 1 2 3 180.61018535 0.01023897 + 69 dih 8 1 2 11 7.11723685 -0.02083352 + 70 dih 8 1 2 14 -84.98284889 0.09710787 + 71 dih 8 1 2 16 91.24314009 0.01951489 + 72 dih 10 1 2 3 -6.43330864 0.05255453 + 73 dih 10 1 2 11 180.07374286 0.02148204 + 74 dih 10 1 2 14 87.97365712 0.13942343 + 75 dih 10 1 2 16 264.19964610 0.06183045 + 76 dih 16 1 2 3 89.36704525 -0.00927592 + 77 dih 16 1 2 11 -84.12590324 -0.04034841 + 78 dih 16 1 2 14 183.77401102 0.07759298 + 79 dih 1 2 3 4 17.07191469 -0.03010543 + 80 dih 1 2 3 12 199.18057811 -0.04103355 + 81 dih 1 2 3 14 116.78822803 0.05497503 + 82 dih 11 2 3 4 190.95071418 -0.00114792 + 83 dih 11 2 3 12 13.05937759 -0.01207604 + 84 dih 11 2 3 14 -69.33297249 0.08393254 + 85 dih 14 2 3 4 260.28368667 -0.08508046 + 86 dih 14 2 3 12 82.39235008 -0.09600858 + 87 dih 16 2 3 4 77.97583389 -0.04490784 + 88 dih 16 2 3 12 260.08449730 -0.05583596 + 89 dih 16 2 3 14 177.69214722 0.04017262 + 90 dih 2 3 4 6 44.79375242 0.07121932 + 91 dih 2 3 4 5 166.47570492 0.06293794 + 92 dih 2 3 4 7 -73.81364982 0.06471775 + 93 dih 12 3 4 6 222.77874402 0.08161432 + 94 dih 12 3 4 5 -15.53930348 0.07333294 + 95 dih 12 3 4 7 104.17134178 0.07511275 + 96 dih 14 3 4 6 -40.54836532 0.06598632 + 97 dih 14 3 4 5 81.13358718 0.05770494 + 98 dih 14 3 4 7 200.84423244 0.05948475 + 99 dih 2 1 8 16 260.76205121 -0.03749253 + 100 dih 10 1 8 16 87.39588276 -0.07720023 + 101 dih 2 3 12 13 -85.98235102 0.09143280 + 102 dih 4 3 12 13 96.12378404 0.08049568 + 103 dih 14 3 12 13 -8.82708270 0.00745666 + 104 dih 12 13 14 2 13.42616915 -0.00817358 + 105 dih 12 13 14 3 -3.74776479 0.00492291 + 106 dih 1 2 14 13 191.09223404 -0.04018634 + 107 dih 1 2 14 3 236.30070577 -0.03533469 + 108 dih 3 2 14 13 -45.20847173 -0.00485165 + 109 dih 11 2 14 13 73.20765892 0.01399136 + 110 dih 11 2 14 3 118.41613065 0.01884301 + 111 dih 3 12 13 14 11.75790505 0.00006330 + 112 dih 2 3 14 13 133.29558885 0.01495295 + 113 dih 4 3 14 13 250.47299978 0.00292531 + 114 dih 4 3 14 2 117.17741092 -0.01202764 + 115 dih 12 3 14 13 9.65961776 -0.00159237 + 116 dih 12 3 14 2 236.36402890 -0.01654532 + 117 dih 2 1 16 15 55.28876827 0.12323932 + 118 dih 2 1 16 18 174.92223159 0.12234915 + 119 dih 2 1 16 17 -64.64205678 0.12188502 + 120 dih 2 1 16 8 121.87894019 -0.00554961 + 121 dih 8 1 16 15 -66.59017191 0.12878893 + 122 dih 8 1 16 18 53.04329140 0.12789876 + 123 dih 8 1 16 17 173.47900303 0.12743462 + 124 dih 8 1 16 2 238.12105981 0.00554961 + 125 dih 10 1 16 15 177.63046434 0.11578207 + 126 dih 10 1 16 18 -62.73607235 0.11489190 + 127 dih 10 1 16 17 57.69963928 0.11442776 + 128 dih 10 1 16 8 244.22063625 -0.01300686 + 129 dih 10 1 16 2 122.34169607 -0.00745725 + 130 dih 1 8 16 15 111.18643254 0.11307437 + 131 dih 1 8 16 18 233.67297687 0.11889200 + 132 dih 1 8 16 17 -7.51410035 0.14799928 + 133 dih 1 8 16 2 29.13259661 -0.00507480 + 134 dih 9 8 16 15 -71.75035969 0.16223035 + 135 dih 9 8 16 18 50.73618464 0.16804798 + 136 dih 9 8 16 17 169.54910742 0.19715526 + 137 dih 9 8 16 1 177.06320777 0.04915598 + 138 dih 9 8 16 2 206.19580438 0.04408118 + 139 dih 1 2 16 15 237.44935613 0.11973923 + 140 dih 1 2 16 18 -5.87378097 0.14266773 + 141 dih 1 2 16 17 114.10672336 0.12318417 + 142 dih 1 2 16 8 -34.31921840 -0.00419200 + 143 dih 3 2 16 15 116.38133776 0.11293515 + 144 dih 3 2 16 18 233.05820066 0.13586365 + 145 dih 3 2 16 17 -6.96129501 0.11638010 + 146 dih 3 2 16 1 238.93198162 -0.00680408 + 147 dih 3 2 16 8 204.61276322 -0.01099607 + 148 dih 11 2 16 15 -3.92129918 0.09369014 + 149 dih 11 2 16 18 112.75556372 0.11661864 + 150 dih 11 2 16 17 232.73606805 0.09713509 + 151 dih 11 2 16 1 118.62934469 -0.02604909 + 152 dih 11 2 16 8 84.31012629 -0.03024108 + Oscillation detected, halving the step + Persistent oscillations may indicate discontinuity in the atomic forces. + +---------------------------------------------------------------------- +Geometry Convergence after Step 34 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48281187 Hartree +energy change 0.00003488 0.00018000 T +constrained gradient max 0.02633318 0.00100000 F +constrained gradient rms 0.00729711 0.00066667 F +gradient max 0.02633318 +gradient rms 0.00729711 +cart. step max 0.02237967 0.01000000 F +cart. step rms 0.00574195 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91264021 -0.50343786 -0.03539347 + 2 C 1.68464066 -0.78692752 0.47166175 + 3 C 0.95640301 0.02160260 1.45261954 + 4 C 1.40563675 1.51025967 1.68363721 + 5 F 0.48391246 2.20573120 2.37376061 + 6 F 1.64547408 2.17057894 0.50805091 + 7 F 2.58249096 1.52637848 2.40086072 + 8 C 3.54782356 -1.34118092 -0.99524892 + 9 N 4.09775654 -1.98277336 -1.81152305 + 10 H 3.42214189 0.43171815 0.18345224 + 11 H 1.19744084 -1.73060426 0.23883176 + 12 O 0.03811938 -0.42214979 2.12792252 + 13 I -2.88469780 -0.31275654 0.77757236 + 14 I -1.21824768 0.26315884 -1.29619264 + 15 H 3.96356299 -2.72017460 1.66245528 + 16 C 4.50632516 -1.79707075 1.82539595 + 17 H 4.19485352 -1.11904693 2.61112321 + 18 H 5.45262404 -1.64166710 1.32045658 + +Total System Charge 0.00000 + + *** GOStep35 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000104 0.002158 0.003147 + 2 C 0.003179 0.001421 -0.001461 + 3 C -0.002473 0.000034 -0.001098 + 4 C -0.001679 0.000172 -0.000781 + 5 F -0.000028 0.000358 -0.000266 + 6 F 0.001085 -0.000528 0.000343 + 7 F 0.000371 -0.000004 -0.000262 + 8 C -0.020198 0.018018 0.027350 + 9 N 0.020011 -0.020004 -0.027449 + 10 H -0.000659 0.000728 -0.000705 + 11 H -0.000687 0.000348 0.000039 + 12 O -0.003625 -0.000293 -0.001904 + 13 I 0.004519 -0.000291 0.002335 + 14 I 0.002758 -0.001316 0.002526 + 15 H -0.000026 -0.000131 -0.000291 + 16 C -0.002640 -0.001006 -0.001173 + 17 H -0.000088 0.000321 -0.000097 + 18 H 0.000077 0.000015 -0.000251 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24768E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24768 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35847498 -0.00727911 + 2 bnd 2 3 0 0 1.46503558 0.00594256 + 3 bnd 3 4 0 0 1.57203053 0.00250006 + 4 bnd 4 6 0 0 1.36950598 -0.00009947 + 5 bnd 4 5 0 0 1.34518646 -0.00011446 + 6 bnd 4 7 0 0 1.37827981 -0.00329373 + 7 bnd 1 8 0 0 1.42358484 -0.00254102 + 8 bnd 8 9 0 0 1.17489174 -0.03110961 + 9 bnd 1 10 0 0 1.08719923 0.00048350 + 10 bnd 2 11 0 0 1.08724388 0.00035634 + 11 bnd 3 12 0 0 1.22319055 -0.00470184 + 12 bnd 13 14 0 0 2.72199114 0.00476437 + 13 bnd 15 16 0 0 1.08317180 -0.00022593 + 14 bnd 16 18 0 0 1.08378763 -0.00077278 + 15 bnd 16 17 0 0 1.08355812 0.00009559 + 16 bnd 2 14 0 0 3.55735172 0.15843208 + 17 bnd 12 13 0 0 3.22153266 0.35118081 + 18 bnd 3 14 0 0 3.51332086 0.19151790 + 19 bnd 1 16 0 0 2.77053335 0.35073151 + 20 bnd 8 16 0 0 3.01373495 0.19896494 + 21 bnd 2 16 0 0 3.28859986 0.27844272 + 22 ang 2 1 8 0 122.15384134 0.00140668 + 23 ang 2 1 10 0 121.86984789 0.00109747 + 24 ang 2 1 16 0 99.89536805 -0.01719623 + 25 ang 8 1 10 0 115.64540213 0.00306876 + 26 ang 8 1 16 0 85.49306998 -0.04428997 + 27 ang 10 1 16 0 89.82000888 -0.00183962 + 28 ang 1 2 3 0 125.73876935 0.00275669 + 29 ang 1 2 11 0 120.41517918 -0.00208492 + 30 ang 1 2 14 0 119.37725931 -0.00475486 + 31 ang 1 2 16 0 56.09183094 0.03799111 + 32 ang 3 2 11 0 113.55658711 0.00042031 + 33 ang 3 2 14 0 76.36209547 0.01685824 + 34 ang 3 2 16 0 108.68676268 0.00632322 + 35 ang 11 2 14 0 77.53294386 -0.02308213 + 36 ang 11 2 16 0 101.88985189 -0.03512136 + 37 ang 2 3 4 0 118.61778997 0.00478533 + 38 ang 2 3 12 0 122.86219656 -0.00334911 + 39 ang 2 3 14 0 79.73189587 -0.00658474 + 40 ang 4 3 12 0 118.48599846 -0.00144589 + 41 ang 4 3 14 0 103.10586090 0.02008324 + 42 ang 12 3 14 0 89.55370506 -0.01248374 + 43 ang 3 4 6 0 112.36380348 -0.00408157 + 44 ang 3 4 5 0 111.66459527 -0.00437187 + 45 ang 3 4 7 0 109.36289785 0.00293512 + 46 ang 6 4 5 0 108.12583231 0.00005056 + 47 ang 6 4 7 0 106.94894042 0.00597678 + 48 ang 5 4 7 0 108.18275074 0.00001580 + 49 ang 1 8 16 0 66.41387134 0.06569284 + 50 ang 9 8 16 0 114.75742631 -0.05605917 + 51 ang 3 12 13 0 115.93714381 -0.00757731 + 52 ang 14 13 12 0 76.76634817 -0.02186374 + 53 ang 13 14 2 0 93.35480284 0.03501853 + 54 ang 13 14 3 0 76.60430251 0.03980883 + 55 ang 15 16 18 0 119.31645092 0.00590861 + 56 ang 15 16 17 0 119.88836672 0.00131585 + 57 ang 15 16 1 0 90.49578606 -0.05227559 + 58 ang 15 16 8 0 80.13993570 0.02527482 + 59 ang 15 16 2 0 76.69751389 -0.09218176 + 60 ang 18 16 17 0 119.94081143 0.00532493 + 61 ang 18 16 1 0 97.02975688 0.01955632 + 62 ang 18 16 8 0 79.62760391 -0.02772707 + 63 ang 18 16 2 0 120.88666825 -0.00482995 + 64 ang 17 16 1 0 91.69068800 -0.02437907 + 65 ang 17 16 8 0 119.51149373 -0.05152246 + 66 ang 17 16 2 0 81.93208925 0.04156460 + 67 ang 8 16 2 0 45.20082090 -0.03716760 + 68 dih 8 1 2 3 180.42127152 -0.02850550 + 69 dih 8 1 2 11 7.01201965 -0.04146985 + 70 dih 8 1 2 14 -85.46458349 -0.00737149 + 71 dih 8 1 2 16 90.88470025 -0.06341195 + 72 dih 10 1 2 3 -6.47330924 0.04784726 + 73 dih 10 1 2 11 180.11743888 0.03488290 + 74 dih 10 1 2 14 87.64083575 0.06898127 + 75 dih 10 1 2 16 263.99011948 0.01294081 + 76 dih 16 1 2 3 89.53657127 0.03490645 + 77 dih 16 1 2 11 -83.87268060 0.02194210 + 78 dih 16 1 2 14 183.65071627 0.05604046 + 79 dih 1 2 3 4 17.15117828 -0.01330831 + 80 dih 1 2 3 12 199.30663871 -0.01301219 + 81 dih 1 2 3 14 116.57111086 0.00578163 + 82 dih 11 2 3 4 190.95232239 -0.00125007 + 83 dih 11 2 3 12 13.10778282 -0.00095394 + 84 dih 11 2 3 14 -69.62774504 0.01783988 + 85 dih 14 2 3 4 260.58006742 -0.01908995 + 86 dih 14 2 3 12 82.73552786 -0.01879382 + 87 dih 16 2 3 4 78.32532874 0.03750647 + 88 dih 16 2 3 12 260.48078917 0.03780259 + 89 dih 16 2 3 14 177.74526131 0.05659642 + 90 dih 2 3 4 6 44.60662140 0.02580394 + 91 dih 2 3 4 5 166.30253933 0.01974504 + 92 dih 2 3 4 7 -73.99497747 0.01893266 + 93 dih 12 3 4 6 222.54673626 0.02546474 + 94 dih 12 3 4 5 -15.75734581 0.01940584 + 95 dih 12 3 4 7 103.94513739 0.01859346 + 96 dih 14 3 4 6 -40.72068221 0.02181525 + 97 dih 14 3 4 5 80.97523572 0.01575636 + 98 dih 14 3 4 7 200.67771893 0.01494398 + 99 dih 2 1 8 16 261.13754500 0.04779887 + 100 dih 10 1 8 16 87.63082059 -0.02402645 + 101 dih 2 3 12 13 -86.33615467 0.00991611 + 102 dih 4 3 12 13 95.81660839 0.01006572 + 103 dih 14 3 12 13 -8.88381387 -0.00577918 + 104 dih 12 13 14 2 13.40686499 -0.01315415 + 105 dih 12 13 14 3 -3.77856956 -0.00216492 + 106 dih 1 2 14 13 191.24070128 -0.00951875 + 107 dih 1 2 14 3 236.41701087 -0.01123700 + 108 dih 3 2 14 13 -45.17630959 0.00171825 + 109 dih 11 2 14 13 73.17155054 0.00504774 + 110 dih 11 2 14 3 118.34786012 0.00332949 + 111 dih 3 12 13 14 11.81536269 0.01406263 + 112 dih 2 3 14 13 133.29215097 0.01453204 + 113 dih 4 3 14 13 250.52464144 0.01671900 + 114 dih 4 3 14 2 117.23249048 0.00218696 + 115 dih 12 3 14 13 9.72733148 0.01433392 + 116 dih 12 3 14 2 236.43518051 -0.00019812 + 117 dih 2 1 16 15 54.20661695 -0.15164570 + 118 dih 2 1 16 18 173.83858563 -0.15160307 + 119 dih 2 1 16 17 -65.71420996 -0.14779417 + 120 dih 2 1 16 8 121.88099066 -0.00574585 + 121 dih 8 1 16 15 -67.67437370 -0.14589985 + 122 dih 8 1 16 18 51.95759497 -0.14585722 + 123 dih 8 1 16 17 172.40479939 -0.14204831 + 124 dih 8 1 16 2 238.11900934 0.00574585 + 125 dih 10 1 16 15 176.57898597 -0.15208692 + 126 dih 10 1 16 18 -63.78904536 -0.15204429 + 127 dih 10 1 16 17 56.65815905 -0.14823539 + 128 dih 10 1 16 8 244.25335967 -0.00618707 + 129 dih 10 1 16 2 122.37236901 -0.00044122 + 130 dih 1 8 16 15 110.13678048 -0.15294275 + 131 dih 1 8 16 18 232.61938179 -0.14576011 + 132 dih 1 8 16 17 -8.73197463 -0.16289551 + 133 dih 1 8 16 2 29.14235386 -0.00341148 + 134 dih 9 8 16 15 -72.86157946 -0.10930868 + 135 dih 9 8 16 18 49.62102186 -0.10212603 + 136 dih 9 8 16 17 168.26966543 -0.11926143 + 137 dih 9 8 16 1 177.00164006 0.04363408 + 138 dih 9 8 16 2 206.14399392 0.04022260 + 139 dih 1 2 16 15 236.45621162 -0.12881406 + 140 dih 1 2 16 18 -7.13028636 -0.17565217 + 141 dih 1 2 16 17 113.04225830 -0.14497638 + 142 dih 1 2 16 8 -34.30002699 -0.00005288 + 143 dih 3 2 16 15 115.41874480 -0.12751443 + 144 dih 3 2 16 18 231.83224682 -0.17435255 + 145 dih 3 2 16 17 -7.99520852 -0.14367676 + 146 dih 3 2 16 1 238.96253318 0.00129963 + 147 dih 3 2 16 8 204.66250619 0.00124675 + 148 dih 11 2 16 15 -4.73734644 -0.11278825 + 149 dih 11 2 16 18 111.67615558 -0.15962636 + 150 dih 11 2 16 17 231.84870024 -0.12895057 + 151 dih 11 2 16 1 118.80644194 0.01602581 + 152 dih 11 2 16 8 84.50641495 0.01597293 + +---------------------------------------------------------------------- +Geometry Convergence after Step 35 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48273898 Hartree +energy change 0.00007289 0.00018000 T +constrained gradient max 0.02746563 0.00100000 F +constrained gradient rms 0.00763334 0.00066667 F +gradient max 0.02746563 +gradient rms 0.00763334 +cart. step max 0.04518531 0.01000000 F +cart. step rms 0.01135431 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91235035 -0.51000746 -0.03133325 + 2 C 1.68185918 -0.78674647 0.47466103 + 3 C 0.95643368 0.02498334 1.45452781 + 4 C 1.41526912 1.51016914 1.68891788 + 5 F 0.50029893 2.20888870 2.38461940 + 6 F 1.65398201 2.17225685 0.51404004 + 7 F 2.59498551 1.51778069 2.40163360 + 8 C 3.54013219 -1.34922904 -0.99496846 + 9 N 4.08132043 -1.99411796 -1.81360246 + 10 H 3.42739320 0.42177528 0.18856305 + 11 H 1.18918306 -1.72689822 0.23926217 + 12 O 0.03211889 -0.41294651 2.12545212 + 13 I -2.89584402 -0.31481910 0.76336507 + 14 I -1.21916350 0.24943763 -1.30537795 + 15 H 3.99228626 -2.72315385 1.63978386 + 16 C 4.50511309 -1.78657790 1.82177025 + 17 H 4.16885926 -1.13267506 2.61765025 + 18 H 5.45232290 -1.59648180 1.33047816 + +Total System Charge 0.00000 + + *** GOStep36 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000019 0.002130 0.002883 + 2 C 0.003148 0.001496 -0.001231 + 3 C -0.002356 0.000024 -0.001254 + 4 C -0.001559 0.000135 -0.000702 + 5 F -0.000037 0.000348 -0.000262 + 6 F 0.001026 -0.000496 0.000327 + 7 F 0.000310 0.000000 -0.000252 + 8 C -0.018759 0.017102 0.025911 + 9 N 0.018596 -0.019030 -0.026041 + 10 H -0.000557 0.000629 -0.000592 + 11 H -0.000702 0.000368 -0.000003 + 12 O -0.003473 -0.000277 -0.001876 + 13 I 0.004262 -0.000273 0.002177 + 14 I 0.002663 -0.001349 0.002627 + 15 H 0.000016 -0.000104 -0.000283 + 16 C -0.002535 -0.001053 -0.001208 + 17 H -0.000085 0.000300 -0.000040 + 18 H 0.000060 0.000049 -0.000181 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24706E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24706 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35894194 -0.00744014 + 2 bnd 2 3 0 0 1.46467961 0.00583047 + 3 bnd 3 4 0 0 1.57201957 0.00244495 + 4 bnd 4 6 0 0 1.36955538 -0.00014063 + 5 bnd 4 5 0 0 1.34513199 -0.00010464 + 6 bnd 4 7 0 0 1.37831505 -0.00343058 + 7 bnd 1 8 0 0 1.42372600 -0.00233891 + 8 bnd 8 9 0 0 1.17427767 -0.03010448 + 9 bnd 1 10 0 0 1.08712584 0.00045033 + 10 bnd 2 11 0 0 1.08721097 0.00036405 + 11 bnd 3 12 0 0 1.22322517 -0.00470348 + 12 bnd 13 14 0 0 2.72201046 0.00448963 + 13 bnd 15 16 0 0 1.08318276 -0.00031202 + 14 bnd 16 18 0 0 1.08384079 -0.00089350 + 15 bnd 16 17 0 0 1.08354997 0.00021054 + 16 bnd 2 14 0 0 3.55782923 0.15882809 + 17 bnd 12 13 0 0 3.23077033 0.35231841 + 18 bnd 3 14 0 0 3.52146030 0.19026850 + 19 bnd 1 16 0 0 2.75690367 0.34961239 + 20 bnd 8 16 0 0 3.00939846 0.19912497 + 21 bnd 2 16 0 0 3.28407198 0.27818608 + 22 ang 2 1 8 0 122.08948980 0.00114141 + 23 ang 2 1 10 0 121.88476529 0.00131988 + 24 ang 2 1 16 0 100.28548845 -0.01679596 + 25 ang 8 1 10 0 115.67261020 0.00323909 + 26 ang 8 1 16 0 85.82851507 -0.04385638 + 27 ang 10 1 16 0 89.26692906 -0.00415636 + 28 ang 1 2 3 0 125.78193985 0.00311790 + 29 ang 1 2 11 0 120.38457426 -0.00210495 + 30 ang 1 2 14 0 119.51947509 -0.00379263 + 31 ang 1 2 16 0 55.68869411 0.03763084 + 32 ang 3 2 11 0 113.55629823 0.00023449 + 33 ang 3 2 14 0 76.67097701 0.01627468 + 34 ang 3 2 16 0 108.66832529 0.00650057 + 35 ang 11 2 14 0 76.93952195 -0.02504870 + 36 ang 11 2 16 0 102.42228874 -0.03343319 + 37 ang 2 3 4 0 118.60564890 0.00489017 + 38 ang 2 3 12 0 122.87288568 -0.00342100 + 39 ang 2 3 14 0 79.45510332 -0.00600322 + 40 ang 4 3 12 0 118.49026357 -0.00146018 + 41 ang 4 3 14 0 103.70734647 0.02094832 + 42 ang 12 3 14 0 89.18921260 -0.01430085 + 43 ang 3 4 6 0 112.31485971 -0.00401789 + 44 ang 3 4 5 0 111.67423252 -0.00423844 + 45 ang 3 4 7 0 109.39852860 0.00295560 + 46 ang 6 4 5 0 108.12707962 -0.00004123 + 47 ang 6 4 7 0 106.96182208 0.00582210 + 48 ang 5 4 7 0 108.17318859 0.00003077 + 49 ang 1 8 16 0 66.01769010 0.06521739 + 50 ang 9 8 16 0 115.14539447 -0.05539254 + 51 ang 3 12 13 0 116.27622557 -0.00539151 + 52 ang 14 13 12 0 76.61308655 -0.02321452 + 53 ang 13 14 2 0 93.53408108 0.03588955 + 54 ang 13 14 3 0 76.80271387 0.04110491 + 55 ang 15 16 18 0 119.29170176 0.00588932 + 56 ang 15 16 17 0 119.88663198 0.00138696 + 57 ang 15 16 1 0 90.79730973 -0.05209020 + 58 ang 15 16 8 0 79.43157256 0.02532763 + 59 ang 15 16 2 0 77.72018613 -0.09197781 + 60 ang 18 16 17 0 119.88797161 0.00507135 + 61 ang 18 16 1 0 96.83472182 0.01976690 + 62 ang 18 16 8 0 80.23981143 -0.02745708 + 63 ang 18 16 2 0 120.79539986 -0.00465793 + 64 ang 17 16 1 0 92.00516482 -0.02385603 + 65 ang 17 16 8 0 120.01840389 -0.05095385 + 66 ang 17 16 2 0 81.41839553 0.04210088 + 67 ang 8 16 2 0 45.26402875 -0.03720952 + 68 dih 8 1 2 3 180.70767494 -0.02804721 + 69 dih 8 1 2 11 7.15789441 -0.04284223 + 70 dih 8 1 2 14 -84.61612286 -0.00677188 + 71 dih 8 1 2 16 91.52007679 -0.06269071 + 72 dih 10 1 2 3 -6.41188409 0.05005709 + 73 dih 10 1 2 11 180.03833538 0.03526207 + 74 dih 10 1 2 14 88.26431810 0.07133242 + 75 dih 10 1 2 16 264.40051776 0.01541359 + 76 dih 16 1 2 3 89.18759815 0.03464350 + 77 dih 16 1 2 11 -84.36218238 0.01984847 + 78 dih 16 1 2 14 183.86380035 0.05591883 + 79 dih 1 2 3 4 16.99874920 -0.01377680 + 80 dih 1 2 3 12 199.06312132 -0.01400043 + 81 dih 1 2 3 14 116.96276328 0.00659861 + 82 dih 11 2 3 4 190.93010523 0.00001200 + 83 dih 11 2 3 12 12.99447735 -0.00021163 + 84 dih 11 2 3 14 -69.10588069 0.02038741 + 85 dih 14 2 3 4 260.03598592 -0.02037542 + 86 dih 14 2 3 12 82.10035804 -0.02059904 + 87 dih 16 2 3 4 77.66374960 0.03669872 + 88 dih 16 2 3 12 259.72812171 0.03647509 + 89 dih 16 2 3 14 177.62776367 0.05707413 + 90 dih 2 3 4 6 45.02041469 0.02500092 + 91 dih 2 3 4 5 166.68970446 0.01896588 + 92 dih 2 3 4 7 -73.59020284 0.01826959 + 93 dih 12 3 4 6 223.04773374 0.02515581 + 94 dih 12 3 4 5 -15.28297649 0.01912078 + 95 dih 12 3 4 7 104.43711622 0.01842449 + 96 dih 14 3 4 6 -40.30213696 0.01985926 + 97 dih 14 3 4 5 81.36715281 0.01382423 + 98 dih 14 3 4 7 201.08724551 0.01312793 + 99 dih 2 1 8 16 260.46917644 0.04706359 + 100 dih 10 1 8 16 87.17465911 -0.02641587 + 101 dih 2 3 12 13 -85.68643941 0.01164998 + 102 dih 4 3 12 13 96.37567120 0.01127898 + 103 dih 14 3 12 13 -8.81070250 -0.00454409 + 104 dih 12 13 14 2 13.41795548 -0.01218827 + 105 dih 12 13 14 3 -3.73593083 -0.00157616 + 106 dih 1 2 14 13 191.00086663 -0.01125208 + 107 dih 1 2 14 3 236.19451738 -0.01142322 + 108 dih 3 2 14 13 -45.19365076 0.00017114 + 109 dih 11 2 14 13 73.26875475 0.00429320 + 110 dih 11 2 14 3 118.46240551 0.00412206 + 111 dih 3 12 13 14 11.75167992 0.01246332 + 112 dih 2 3 14 13 133.33505587 0.01328320 + 113 dih 4 3 14 13 250.45639462 0.01561130 + 114 dih 4 3 14 2 117.12133875 0.00232810 + 115 dih 12 3 14 13 9.63875679 0.01283131 + 116 dih 12 3 14 2 236.30370092 -0.00045188 + 117 dih 2 1 16 15 56.38222134 -0.15161705 + 118 dih 2 1 16 18 176.01726703 -0.15154335 + 119 dih 2 1 16 17 -63.55999040 -0.14788309 + 120 dih 2 1 16 8 121.87839799 -0.00593968 + 121 dih 8 1 16 15 -65.49617665 -0.14567736 + 122 dih 8 1 16 18 54.13886904 -0.14560367 + 123 dih 8 1 16 17 174.56161161 -0.14194340 + 124 dih 8 1 16 2 238.12160201 0.00593968 + 125 dih 10 1 16 15 178.69639554 -0.15222003 + 126 dih 10 1 16 18 -61.66855877 -0.15214634 + 127 dih 10 1 16 17 58.75418380 -0.14848607 + 128 dih 10 1 16 8 244.19257219 -0.00654267 + 129 dih 10 1 16 2 122.31417421 -0.00060298 + 130 dih 1 8 16 15 112.24917847 -0.15266415 + 131 dih 1 8 16 18 234.73574776 -0.14560478 + 132 dih 1 8 16 17 -6.28017584 -0.16280076 + 133 dih 1 8 16 2 29.12458766 -0.00337029 + 134 dih 9 8 16 15 -70.58201530 -0.10811605 + 135 dih 9 8 16 18 51.90455399 -0.10105668 + 136 dih 9 8 16 17 170.88863039 -0.11825266 + 137 dih 9 8 16 1 177.16880622 0.04454810 + 138 dih 9 8 16 2 206.29339389 0.04117781 + 139 dih 1 2 16 15 238.44803521 -0.12886084 + 140 dih 1 2 16 18 -4.60477104 -0.17558744 + 141 dih 1 2 16 17 115.17878030 -0.14485726 + 142 dih 1 2 16 8 -34.33589987 -0.00021534 + 143 dih 3 2 16 15 117.34218006 -0.12790118 + 144 dih 3 2 16 18 234.28937381 -0.17462778 + 145 dih 3 2 16 17 -5.92707485 -0.14389760 + 146 dih 3 2 16 1 238.89414485 0.00095966 + 147 dih 3 2 16 8 204.55824498 0.00074432 + 148 dih 11 2 16 15 -3.08077558 -0.11391115 + 149 dih 11 2 16 18 113.86641818 -0.16063774 + 150 dih 11 2 16 17 233.64996951 -0.12990756 + 151 dih 11 2 16 1 118.47118922 0.01494970 + 152 dih 11 2 16 8 84.13528935 0.01473435 + +---------------------------------------------------------------------- +Geometry Convergence after Step 36 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48286029 Hartree +energy change -0.00012131 0.00018000 T +constrained gradient max 0.02605524 0.00100000 F +constrained gradient rms 0.00720784 0.00066667 F +gradient max 0.02605524 +gradient rms 0.00720784 +cart. step max 0.04504481 0.01000000 F +cart. step rms 0.01126726 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91186291 -0.51642807 -0.02743191 + 2 C 1.67893684 -0.78673607 0.47757057 + 3 C 0.95646505 0.02817662 1.45649197 + 4 C 1.42474165 1.50993396 1.69386577 + 5 F 0.51689134 2.21166504 2.39572846 + 6 F 1.66143394 2.17376759 0.51950282 + 7 F 2.60775453 1.50926869 2.40125132 + 8 C 3.53270497 -1.35717342 -0.99451323 + 9 N 4.06628453 -2.00472110 -1.81520192 + 10 H 3.43192325 0.41234545 0.19305758 + 11 H 1.18112360 -1.72360479 0.24005857 + 12 O 0.02657483 -0.40403952 2.12345875 + 13 I -2.90617158 -0.31579495 0.74989774 + 14 I -1.21994909 0.23578776 -1.31458044 + 15 H 4.02135939 -2.72523606 1.61685709 + 16 C 4.50356671 -1.77643238 1.81833178 + 17 H 4.14283909 -1.14770352 2.62369043 + 18 H 5.45055859 -1.55143699 1.34140723 + +Total System Charge 0.00000 + + *** GOStep37 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000013 0.002223 0.002660 + 2 C 0.002985 0.001506 -0.001038 + 3 C -0.002284 0.000032 -0.001359 + 4 C -0.001443 0.000124 -0.000636 + 5 F -0.000050 0.000331 -0.000257 + 6 F 0.000969 -0.000472 0.000291 + 7 F 0.000270 -0.000010 -0.000244 + 8 C -0.017472 0.016090 0.024484 + 9 N 0.017335 -0.018043 -0.024678 + 10 H -0.000464 0.000555 -0.000481 + 11 H -0.000725 0.000389 -0.000035 + 12 O -0.003293 -0.000276 -0.001855 + 13 I 0.004023 -0.000257 0.002038 + 14 I 0.002582 -0.001370 0.002699 + 15 H 0.000044 -0.000069 -0.000265 + 16 C -0.002462 -0.001095 -0.001168 + 17 H -0.000062 0.000265 -0.000007 + 18 H 0.000061 0.000076 -0.000149 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24449E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24449 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.35948542 -0.00712752 + 2 bnd 2 3 0 0 1.46435491 0.00572451 + 3 bnd 3 4 0 0 1.57201593 0.00233143 + 4 bnd 4 6 0 0 1.36960822 -0.00012073 + 5 bnd 4 5 0 0 1.34507618 -0.00008389 + 6 bnd 4 7 0 0 1.37837376 -0.00343886 + 7 bnd 1 8 0 0 1.42391850 -0.00190897 + 8 bnd 8 9 0 0 1.17369292 -0.02936569 + 9 bnd 1 10 0 0 1.08705962 0.00048993 + 10 bnd 2 11 0 0 1.08717661 0.00038059 + 11 bnd 3 12 0 0 1.22325439 -0.00473431 + 12 bnd 13 14 0 0 2.72206905 0.00429899 + 13 bnd 15 16 0 0 1.08321022 -0.00041367 + 14 bnd 16 18 0 0 1.08391585 -0.00088954 + 15 bnd 16 17 0 0 1.08352525 0.00022105 + 16 bnd 2 14 0 0 3.55821583 0.15706437 + 17 bnd 12 13 0 0 3.23966950 0.34680494 + 18 bnd 3 14 0 0 3.52969167 0.18460424 + 19 bnd 1 16 0 0 2.74371563 0.34572129 + 20 bnd 8 16 0 0 3.00507032 0.19744813 + 21 bnd 2 16 0 0 3.27958432 0.27493469 + 22 ang 2 1 8 0 122.02634784 0.00075296 + 23 ang 2 1 10 0 121.89794127 0.00157053 + 24 ang 2 1 16 0 100.65630210 -0.01674242 + 25 ang 8 1 10 0 115.69851505 0.00341612 + 26 ang 8 1 16 0 86.14686288 -0.04321607 + 27 ang 10 1 16 0 88.76094842 -0.00529178 + 28 ang 1 2 3 0 125.81131802 0.00313017 + 29 ang 1 2 11 0 120.36169633 -0.00186038 + 30 ang 1 2 14 0 119.64508537 -0.00235577 + 31 ang 1 2 16 0 55.30328740 0.03728279 + 32 ang 3 2 11 0 113.55897047 0.00001755 + 33 ang 3 2 14 0 76.98701512 0.01479385 + 34 ang 3 2 16 0 108.63697981 0.00632095 + 35 ang 11 2 14 0 76.38225099 -0.02547336 + 36 ang 11 2 16 0 102.92265291 -0.03242332 + 37 ang 2 3 4 0 118.58902975 0.00484778 + 38 ang 2 3 12 0 122.88218591 -0.00360111 + 39 ang 2 3 14 0 79.17113677 -0.00472744 + 40 ang 4 3 12 0 118.50000943 -0.00124465 + 41 ang 4 3 14 0 104.28703463 0.02027660 + 42 ang 12 3 14 0 88.86030065 -0.01481409 + 43 ang 3 4 6 0 112.26342671 -0.00389934 + 44 ang 3 4 5 0 111.68400074 -0.00423055 + 45 ang 3 4 7 0 109.43283290 0.00270590 + 46 ang 6 4 5 0 108.13119784 -0.00004033 + 47 ang 6 4 7 0 106.97493964 0.00579476 + 48 ang 5 4 7 0 108.16433187 0.00018513 + 49 ang 1 8 16 0 65.63904008 0.06430405 + 50 ang 9 8 16 0 115.50940432 -0.05475268 + 51 ang 3 12 13 0 116.57460973 -0.00417494 + 52 ang 14 13 12 0 76.48503379 -0.02381100 + 53 ang 13 14 2 0 93.69562729 0.03570724 + 54 ang 13 14 3 0 76.97508627 0.04131977 + 55 ang 15 16 18 0 119.26902869 0.00586018 + 56 ang 15 16 17 0 119.88796401 0.00143237 + 57 ang 15 16 1 0 91.08140524 -0.05172579 + 58 ang 15 16 8 0 78.71345318 0.02617200 + 59 ang 15 16 2 0 78.74827609 -0.09240441 + 60 ang 18 16 17 0 119.83200412 0.00490513 + 61 ang 18 16 1 0 96.63350059 0.01974157 + 62 ang 18 16 8 0 80.87704223 -0.02819084 + 63 ang 18 16 2 0 120.66079168 -0.00442997 + 64 ang 17 16 1 0 92.31585383 -0.02351116 + 65 ang 17 16 8 0 120.47859942 -0.05040007 + 66 ang 17 16 2 0 80.91041195 0.04296794 + 67 ang 8 16 2 0 45.32948252 -0.03679728 + 68 dih 8 1 2 3 180.96298640 -0.02783723 + 69 dih 8 1 2 11 7.30595190 -0.04309364 + 70 dih 8 1 2 14 -83.80723825 -0.00749892 + 71 dih 8 1 2 16 92.12292137 -0.06196320 + 72 dih 10 1 2 3 -6.39224922 0.05081245 + 73 dih 10 1 2 11 179.95071628 0.03555604 + 74 dih 10 1 2 14 88.83752612 0.07115076 + 75 dih 10 1 2 16 264.76768575 0.01668647 + 76 dih 16 1 2 3 88.84006503 0.03412598 + 77 dih 16 1 2 11 -84.81696947 0.01886956 + 78 dih 16 1 2 14 184.06984038 0.05446428 + 79 dih 1 2 3 4 16.85916959 -0.01291376 + 80 dih 1 2 3 12 198.84148986 -0.01294886 + 81 dih 1 2 3 14 117.33954960 0.00736701 + 82 dih 11 2 3 4 190.88986319 0.00133411 + 83 dih 11 2 3 12 12.87218345 0.00129901 + 84 dih 11 2 3 14 -68.62975680 0.02161487 + 85 dih 14 2 3 4 259.51961999 -0.02028076 + 86 dih 14 2 3 12 81.50194025 -0.02031586 + 87 dih 16 2 3 4 77.02832298 0.03701738 + 88 dih 16 2 3 12 259.01064324 0.03698227 + 89 dih 16 2 3 14 177.50870299 0.05729814 + 90 dih 2 3 4 6 45.45428110 0.02363544 + 91 dih 2 3 4 5 167.09899738 0.01769258 + 92 dih 2 3 4 7 -73.16317620 0.01703018 + 93 dih 12 3 4 6 223.56002866 0.02360102 + 94 dih 12 3 4 5 -14.79525505 0.01765816 + 95 dih 12 3 4 7 104.94257136 0.01699576 + 96 dih 14 3 4 6 -39.84144345 0.01738277 + 97 dih 14 3 4 5 81.80327283 0.01143991 + 98 dih 14 3 4 7 201.54109924 0.01077751 + 99 dih 2 1 8 16 259.83530885 0.04661187 + 100 dih 10 1 8 16 86.76314229 -0.02738724 + 101 dih 2 3 12 13 -85.07178679 0.01167789 + 102 dih 4 3 12 13 96.90885815 0.01150068 + 103 dih 14 3 12 13 -8.75915309 -0.00329782 + 104 dih 12 13 14 2 13.41132722 -0.01096105 + 105 dih 12 13 14 3 -3.70362962 -0.00101820 + 106 dih 1 2 14 13 190.80167814 -0.01236956 + 107 dih 1 2 14 3 235.98163256 -0.01079449 + 108 dih 3 2 14 13 -45.17995442 -0.00157507 + 109 dih 11 2 14 13 73.38012683 0.00302862 + 110 dih 11 2 14 3 118.56008125 0.00460369 + 111 dih 3 12 13 14 11.71512426 0.01068423 + 112 dih 2 3 14 13 133.40276579 0.01147222 + 113 dih 4 3 14 13 250.40578715 0.01403316 + 114 dih 4 3 14 2 117.00302136 0.00256094 + 115 dih 12 3 14 13 9.57686384 0.01125729 + 116 dih 12 3 14 2 236.17409804 -0.00021493 + 117 dih 2 1 16 15 58.57623671 -0.15334640 + 118 dih 2 1 16 18 178.21229954 -0.15324911 + 119 dih 2 1 16 17 -61.39499929 -0.14970522 + 120 dih 2 1 16 8 121.88154500 -0.00623413 + 121 dih 8 1 16 15 -63.30530829 -0.14711227 + 122 dih 8 1 16 18 56.33075453 -0.14701498 + 123 dih 8 1 16 17 176.72345571 -0.14347109 + 124 dih 8 1 16 2 238.11845500 0.00623413 + 125 dih 10 1 16 15 180.83450920 -0.15389486 + 126 dih 10 1 16 18 -59.52942798 -0.15379757 + 127 dih 10 1 16 17 60.86327320 -0.15025368 + 128 dih 10 1 16 8 244.13981749 -0.00678258 + 129 dih 10 1 16 2 122.25827249 -0.00054845 + 130 dih 1 8 16 15 114.37420933 -0.15385768 + 131 dih 1 8 16 18 236.85309920 -0.14686071 + 132 dih 1 8 16 17 -3.79950397 -0.16460768 + 133 dih 1 8 16 2 29.10564567 -0.00312844 + 134 dih 9 8 16 15 -68.34164814 -0.11153842 + 135 dih 9 8 16 18 54.13724173 -0.10454145 + 136 dih 9 8 16 17 173.48463856 -0.12228841 + 137 dih 9 8 16 1 177.28414253 0.04231926 + 138 dih 9 8 16 2 206.38978820 0.03919083 + 139 dih 1 2 16 15 240.44733361 -0.13058924 + 140 dih 1 2 16 18 -2.06443344 -0.17757524 + 141 dih 1 2 16 17 117.32962852 -0.14647788 + 142 dih 1 2 16 8 -34.36720452 -0.00041133 + 143 dih 3 2 16 15 119.27899294 -0.12975848 + 144 dih 3 2 16 18 236.76722588 -0.17674448 + 145 dih 3 2 16 17 -3.83871215 -0.14564712 + 146 dih 3 2 16 1 238.83165933 0.00083076 + 147 dih 3 2 16 8 204.46445481 0.00041943 + 148 dih 11 2 16 15 -1.39513972 -0.11595798 + 149 dih 11 2 16 18 116.09309323 -0.16294398 + 150 dih 11 2 16 17 235.48715520 -0.13184662 + 151 dih 11 2 16 1 118.15752667 0.01463126 + 152 dih 11 2 16 8 83.79032215 0.01421994 + +---------------------------------------------------------------------- +Geometry Convergence after Step 37 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48296385 Hartree +energy change -0.00010356 0.00018000 T +constrained gradient max 0.02469347 0.00100000 F +constrained gradient rms 0.00679721 0.00066667 F +gradient max 0.02469347 +gradient rms 0.00679721 +cart. step max 0.04439113 0.01000000 F +cart. step rms 0.01127831 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.91108814 -0.52256579 -0.02369341 + 2 C 1.67593445 -0.78668958 0.48061447 + 3 C 0.95648711 0.03142161 1.45865379 + 4 C 1.43407741 1.50974918 1.69894586 + 5 F 0.53359941 2.21419212 2.40744566 + 6 F 1.66808048 2.17549972 0.52507344 + 7 F 2.62063322 1.50099782 2.40042889 + 8 C 3.52528143 -1.36485580 -0.99397197 + 9 N 4.05099440 -2.01541379 -1.81640091 + 10 H 3.43583857 0.40341693 0.19707151 + 11 H 1.17327063 -1.72047008 0.24133045 + 12 O 0.02114110 -0.39505341 2.12173133 + 13 I -2.91697056 -0.31576035 0.73566738 + 14 I -1.22086062 0.22140498 -1.32462547 + 15 H 4.05132346 -2.72638199 1.59391850 + 16 C 4.50262331 -1.76676392 1.81505445 + 17 H 4.11820160 -1.16404354 2.62925358 + 18 H 5.44815702 -1.50704586 1.35294501 + +Total System Charge 0.00000 + + *** GOStep38 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000013 0.002283 0.002438 + 2 C 0.002764 0.001514 -0.000857 + 3 C -0.002177 0.000054 -0.001473 + 4 C -0.001339 0.000105 -0.000576 + 5 F -0.000038 0.000317 -0.000253 + 6 F 0.000911 -0.000452 0.000255 + 7 F 0.000232 -0.000011 -0.000240 + 8 C -0.015980 0.014936 0.022790 + 9 N 0.015922 -0.016900 -0.023065 + 10 H -0.000369 0.000476 -0.000383 + 11 H -0.000731 0.000406 -0.000073 + 12 O -0.003111 -0.000285 -0.001804 + 13 I 0.003778 -0.000241 0.001892 + 14 I 0.002503 -0.001377 0.002747 + 15 H 0.000031 -0.000093 -0.000273 + 16 C -0.002475 -0.001058 -0.001010 + 17 H -0.000019 0.000196 0.000024 + 18 H 0.000112 0.000128 -0.000139 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24365E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24365 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36003399 -0.00682336 + 2 bnd 2 3 0 0 1.46405987 0.00581186 + 3 bnd 3 4 0 0 1.57203219 0.00224740 + 4 bnd 4 6 0 0 1.36965604 -0.00012289 + 5 bnd 4 5 0 0 1.34501764 -0.00011291 + 6 bnd 4 7 0 0 1.37843017 -0.00353107 + 7 bnd 1 8 0 0 1.42412301 -0.00162779 + 8 bnd 8 9 0 0 1.17302566 -0.03001762 + 9 bnd 1 10 0 0 1.08698857 0.00049658 + 10 bnd 2 11 0 0 1.08714018 0.00038075 + 11 bnd 3 12 0 0 1.22328449 -0.00471591 + 12 bnd 13 14 0 0 2.72215763 0.00401282 + 13 bnd 15 16 0 0 1.08325413 -0.00027856 + 14 bnd 16 18 0 0 1.08398921 -0.00065549 + 15 bnd 16 17 0 0 1.08349994 0.00009453 + 16 bnd 2 14 0 0 3.55901216 0.15663068 + 17 bnd 12 13 0 0 3.24960932 0.34486390 + 18 bnd 3 14 0 0 3.53886708 0.18128194 + 19 bnd 1 16 0 0 2.73166742 0.34427512 + 20 bnd 8 16 0 0 3.00122588 0.19751700 + 21 bnd 2 16 0 0 3.27588854 0.27296151 + 22 ang 2 1 8 0 121.96848039 0.00069636 + 23 ang 2 1 10 0 121.90802328 0.00180818 + 24 ang 2 1 16 0 101.01550904 -0.01713138 + 25 ang 8 1 10 0 115.72237412 0.00339749 + 26 ang 8 1 16 0 86.44251966 -0.04271557 + 27 ang 10 1 16 0 88.28270103 -0.00726545 + 28 ang 1 2 3 0 125.83646085 0.00275059 + 29 ang 1 2 11 0 120.33859780 -0.00161674 + 30 ang 1 2 14 0 119.74254847 0.00055597 + 31 ang 1 2 16 0 54.93562024 0.03744050 + 32 ang 3 2 11 0 113.56521674 0.00005233 + 33 ang 3 2 14 0 77.32595559 0.01371455 + 34 ang 3 2 16 0 108.60717254 0.00449138 + 35 ang 11 2 14 0 75.83650091 -0.02641958 + 36 ang 11 2 16 0 103.39461983 -0.03163051 + 37 ang 2 3 4 0 118.57497959 0.00486627 + 38 ang 2 3 12 0 122.89007388 -0.00389496 + 39 ang 2 3 14 0 78.86885117 -0.00376905 + 40 ang 4 3 12 0 118.50858028 -0.00099445 + 41 ang 4 3 14 0 104.87163135 0.02045907 + 42 ang 12 3 14 0 88.54370007 -0.01542107 + 43 ang 3 4 6 0 112.20969599 -0.00398297 + 44 ang 3 4 5 0 111.69382092 -0.00418492 + 45 ang 3 4 7 0 109.47118652 0.00272166 + 46 ang 6 4 5 0 108.13560458 -0.00006470 + 47 ang 6 4 7 0 106.98824566 0.00589951 + 48 ang 5 4 7 0 108.15311845 0.00012937 + 49 ang 1 8 16 0 65.28928361 0.06373439 + 50 ang 9 8 16 0 115.84920034 -0.05418052 + 51 ang 3 12 13 0 116.84748029 -0.00312280 + 52 ang 14 13 12 0 76.36658369 -0.02450040 + 53 ang 13 14 2 0 93.86147864 0.03580500 + 54 ang 13 14 3 0 77.14420676 0.04187325 + 55 ang 15 16 18 0 119.25021317 0.00585909 + 56 ang 15 16 17 0 119.89226651 0.00150919 + 57 ang 15 16 1 0 91.33773422 -0.05168917 + 58 ang 15 16 8 0 77.98859484 0.02641226 + 59 ang 15 16 2 0 79.76926387 -0.09267676 + 60 ang 18 16 17 0 119.77180502 0.00465635 + 61 ang 18 16 1 0 96.43770153 0.01955978 + 62 ang 18 16 8 0 81.54481966 -0.02861498 + 63 ang 18 16 2 0 120.48588933 -0.00439378 + 64 ang 17 16 1 0 92.62168479 -0.02257820 + 65 ang 17 16 8 0 120.88376593 -0.04942688 + 66 ang 17 16 2 0 80.41770835 0.04397920 + 67 ang 8 16 2 0 45.38630299 -0.03654342 + 68 dih 8 1 2 3 181.20059336 -0.02970121 + 69 dih 8 1 2 11 7.44478758 -0.04376172 + 70 dih 8 1 2 14 -83.00607818 -0.00887241 + 71 dih 8 1 2 16 92.69236577 -0.06162091 + 72 dih 10 1 2 3 -6.38153182 0.05116823 + 73 dih 10 1 2 11 179.86266240 0.03710772 + 74 dih 10 1 2 14 89.41179664 0.07199703 + 75 dih 10 1 2 16 265.11024059 0.01924853 + 76 dih 16 1 2 3 88.50822759 0.03191970 + 77 dih 16 1 2 11 -85.24757819 0.01785919 + 78 dih 16 1 2 14 184.30155605 0.05274850 + 79 dih 1 2 3 4 16.70572472 -0.01078985 + 80 dih 1 2 3 12 198.60314865 -0.01013022 + 81 dih 1 2 3 14 117.69892572 0.01020118 + 82 dih 11 2 3 4 190.82765580 0.00234548 + 83 dih 11 2 3 12 12.72507973 0.00300510 + 84 dih 11 2 3 14 -68.17914320 0.02333650 + 85 dih 14 2 3 4 259.00679900 -0.02099102 + 86 dih 14 2 3 12 80.90422293 -0.02033139 + 87 dih 16 2 3 4 76.40153985 0.03817301 + 88 dih 16 2 3 12 258.29896378 0.03883264 + 89 dih 16 2 3 14 177.39474085 0.05916404 + 90 dih 2 3 4 6 45.91182586 0.02476906 + 91 dih 2 3 4 5 167.53075213 0.01876768 + 92 dih 2 3 4 7 -72.71389121 0.01807484 + 93 dih 12 3 4 6 224.09870957 0.02405877 + 94 dih 12 3 4 5 -14.28236416 0.01805739 + 95 dih 12 3 4 7 105.47299250 0.01736455 + 96 dih 14 3 4 6 -39.33750026 0.01730692 + 97 dih 14 3 4 5 82.28142601 0.01130553 + 98 dih 14 3 4 7 202.03678267 0.01061269 + 99 dih 2 1 8 16 259.22992531 0.04676086 + 100 dih 10 1 8 16 86.37197741 -0.02934197 + 101 dih 2 3 12 13 -84.46660624 0.01212025 + 102 dih 4 3 12 13 97.42962165 0.01264052 + 103 dih 14 3 12 13 -8.73242569 -0.00206319 + 104 dih 12 13 14 2 13.37984543 -0.00981375 + 105 dih 12 13 14 3 -3.68239904 -0.00046867 + 106 dih 1 2 14 13 190.63051770 -0.01338442 + 107 dih 1 2 14 3 235.76061193 -0.01001429 + 108 dih 3 2 14 13 -45.13009423 -0.00337013 + 109 dih 11 2 14 13 73.51458581 0.00204818 + 110 dih 11 2 14 3 118.64468005 0.00541831 + 111 dih 3 12 13 14 11.71399888 0.00899745 + 112 dih 2 3 14 13 133.50767954 0.00971636 + 113 dih 4 3 14 13 250.38779350 0.01244954 + 114 dih 4 3 14 2 116.88011396 0.00273318 + 115 dih 12 3 14 13 9.54717497 0.00979271 + 116 dih 12 3 14 2 236.03949543 0.00007635 + 117 dih 2 1 16 15 60.77169123 -0.15387390 + 118 dih 2 1 16 18 180.40808791 -0.15379128 + 119 dih 2 1 16 17 -59.23480463 -0.15037196 + 120 dih 2 1 16 8 121.89269042 -0.00622299 + 121 dih 8 1 16 15 -61.12099919 -0.14765091 + 122 dih 8 1 16 18 58.51539749 -0.14756829 + 123 dih 8 1 16 17 178.87250494 -0.14414897 + 124 dih 8 1 16 2 238.10730958 0.00622299 + 125 dih 10 1 16 15 182.97222342 -0.15456324 + 126 dih 10 1 16 18 -57.39137989 -0.15448062 + 127 dih 10 1 16 17 62.96572756 -0.15106130 + 128 dih 10 1 16 8 244.09322262 -0.00691233 + 129 dih 10 1 16 2 122.20053219 -0.00068934 + 130 dih 1 8 16 15 116.49184678 -0.15434470 + 131 dih 1 8 16 18 238.94968588 -0.14728910 + 132 dih 1 8 16 17 -1.31242965 -0.16544417 + 133 dih 1 8 16 2 29.08111396 -0.00298515 + 134 dih 9 8 16 15 -66.07472809 -0.11063590 + 135 dih 9 8 16 18 56.38311101 -0.10358029 + 136 dih 9 8 16 17 176.12099548 -0.12173536 + 137 dih 9 8 16 1 177.43342513 0.04370880 + 138 dih 9 8 16 2 206.51453909 0.04072365 + 139 dih 1 2 16 15 242.44146412 -0.13106559 + 140 dih 1 2 16 18 0.47057017 -0.17820695 + 141 dih 1 2 16 17 119.48119443 -0.14678411 + 142 dih 1 2 16 8 -34.39298042 -0.00032593 + 143 dih 3 2 16 15 121.21388394 -0.13085096 + 144 dih 3 2 16 18 239.24298999 -0.17799232 + 145 dih 3 2 16 17 -1.74638575 -0.14656948 + 146 dih 3 2 16 1 238.77241982 0.00021463 + 147 dih 3 2 16 8 204.37943940 -0.00011130 + 148 dih 11 2 16 15 0.29571689 -0.11666884 + 149 dih 11 2 16 18 118.32482294 -0.16381021 + 150 dih 11 2 16 17 237.33544719 -0.13238737 + 151 dih 11 2 16 1 117.85425277 0.01439675 + 152 dih 11 2 16 8 83.46127235 0.01407082 + +---------------------------------------------------------------------- +Geometry Convergence after Step 38 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48307242 Hartree +energy change -0.00010857 0.00018000 T +constrained gradient max 0.02308666 0.00100000 F +constrained gradient rms 0.00632078 0.00066667 F +gradient max 0.02308666 +gradient rms 0.00632078 +cart. step max 0.04411962 0.01000000 F +cart. step rms 0.01132317 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90999395 -0.52889879 -0.01953403 + 2 C 1.67283072 -0.78694704 0.48457055 + 3 C 0.95626829 0.03462562 1.46135481 + 4 C 1.44305910 1.50954534 1.70430440 + 5 F 0.54954163 2.21689579 2.41859444 + 6 F 1.67518972 2.17684932 0.53088529 + 7 F 2.63265409 1.49290585 2.40062238 + 8 C 3.51726716 -1.37268360 -0.99322705 + 9 N 4.03521494 -2.02590325 -1.81763861 + 10 H 3.43901911 0.39468527 0.20072058 + 11 H 1.16551473 -1.71782194 0.24395230 + 12 O 0.01524883 -0.38577871 2.12032859 + 13 I -2.92763394 -0.31413049 0.72029603 + 14 I -1.22076319 0.20631983 -1.33557578 + 15 H 4.08257385 -2.72643559 1.57065078 + 16 C 4.50249346 -1.75728107 1.81125985 + 17 H 4.09531874 -1.18138207 2.63376259 + 18 H 5.44510936 -1.46292624 1.36411544 + +Total System Charge 0.00000 + + *** GOStep39 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000025 0.002357 0.002271 + 2 C 0.002501 0.001533 -0.000661 + 3 C -0.002072 0.000051 -0.001558 + 4 C -0.001277 0.000108 -0.000537 + 5 F -0.000043 0.000307 -0.000238 + 6 F 0.000857 -0.000441 0.000228 + 7 F 0.000220 -0.000011 -0.000219 + 8 C -0.014678 0.013862 0.021254 + 9 N 0.014680 -0.015891 -0.021646 + 10 H -0.000297 0.000409 -0.000287 + 11 H -0.000739 0.000427 -0.000109 + 12 O -0.002925 -0.000281 -0.001757 + 13 I 0.003534 -0.000228 0.001761 + 14 I 0.002418 -0.001379 0.002781 + 15 H 0.000045 -0.000116 -0.000317 + 16 C -0.002319 -0.001066 -0.000999 + 17 H -0.000020 0.000185 0.000102 + 18 H 0.000089 0.000175 -0.000069 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24504E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24504 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36061868 -0.00638467 + 2 bnd 2 3 0 0 1.46374548 0.00575093 + 3 bnd 3 4 0 0 1.57206169 0.00225744 + 4 bnd 4 6 0 0 1.36970494 -0.00013016 + 5 bnd 4 5 0 0 1.34496409 -0.00010343 + 6 bnd 4 7 0 0 1.37850348 -0.00352729 + 7 bnd 1 8 0 0 1.42437062 -0.00087773 + 8 bnd 8 9 0 0 1.17244199 -0.03040653 + 9 bnd 1 10 0 0 1.08691639 0.00051349 + 10 bnd 2 11 0 0 1.08710383 0.00037502 + 11 bnd 3 12 0 0 1.22331675 -0.00486511 + 12 bnd 13 14 0 0 2.72229410 0.00407335 + 13 bnd 15 16 0 0 1.08327544 -0.00011886 + 14 bnd 16 18 0 0 1.08402382 -0.00072928 + 15 bnd 16 17 0 0 1.08349512 0.00030160 + 16 bnd 2 14 0 0 3.55983109 0.15992267 + 17 bnd 12 13 0 0 3.25972140 0.35403063 + 18 bnd 3 14 0 0 3.54848780 0.18512764 + 19 bnd 1 16 0 0 2.71970291 0.34599128 + 20 bnd 8 16 0 0 2.99728758 0.20026721 + 21 bnd 2 16 0 0 3.27240644 0.27688341 + 22 ang 2 1 8 0 121.90958254 0.00034642 + 23 ang 2 1 10 0 121.91333357 0.00188374 + 24 ang 2 1 16 0 101.38202002 -0.01613736 + 25 ang 8 1 10 0 115.74621497 0.00378523 + 26 ang 8 1 16 0 86.73042769 -0.04233475 + 27 ang 10 1 16 0 87.84420423 -0.00996706 + 28 ang 1 2 3 0 125.86739870 0.00291246 + 29 ang 1 2 11 0 120.31268452 -0.00162982 + 30 ang 1 2 14 0 119.78451039 0.00224669 + 31 ang 1 2 16 0 54.56330791 0.03673765 + 32 ang 3 2 11 0 113.57003043 0.00002148 + 33 ang 3 2 14 0 77.68248014 0.01402774 + 34 ang 3 2 16 0 108.61432673 0.00447238 + 35 ang 11 2 14 0 75.31071019 -0.02967759 + 36 ang 11 2 16 0 103.84858812 -0.02980744 + 37 ang 2 3 4 0 118.56399135 0.00494537 + 38 ang 2 3 12 0 122.89848648 -0.00411918 + 39 ang 2 3 14 0 78.55148516 -0.00384386 + 40 ang 4 3 12 0 118.51379280 -0.00082569 + 41 ang 4 3 14 0 105.44951846 0.02187901 + 42 ang 12 3 14 0 88.23971714 -0.01726475 + 43 ang 3 4 6 0 112.15826103 -0.00435515 + 44 ang 3 4 5 0 111.70248868 -0.00403662 + 45 ang 3 4 7 0 109.50902665 0.00274898 + 46 ang 6 4 5 0 108.14016074 0.00004247 + 47 ang 6 4 7 0 106.99985433 0.00596580 + 48 ang 5 4 7 0 108.14276036 0.00016350 + 49 ang 1 8 16 0 64.94626543 0.06345310 + 50 ang 9 8 16 0 116.18206810 -0.05416184 + 51 ang 3 12 13 0 117.10065210 -0.00140664 + 52 ang 14 13 12 0 76.26104708 -0.02609348 + 53 ang 13 14 2 0 94.02402580 0.03726060 + 54 ang 13 14 3 0 77.30086749 0.04382145 + 55 ang 15 16 18 0 119.23462569 0.00589087 + 56 ang 15 16 17 0 119.89826828 0.00179651 + 57 ang 15 16 1 0 91.58059314 -0.05229522 + 58 ang 15 16 8 0 77.26471595 0.02476723 + 59 ang 15 16 2 0 80.79549547 -0.09226152 + 60 ang 18 16 17 0 119.70757671 0.00431547 + 61 ang 18 16 1 0 96.24886742 0.01948452 + 62 ang 18 16 8 0 82.24322948 -0.02762347 + 63 ang 18 16 2 0 120.27561825 -0.00470556 + 64 ang 17 16 1 0 92.91745965 -0.02178869 + 65 ang 17 16 8 0 121.23574866 -0.04864203 + 66 ang 17 16 2 0 79.93300189 0.04408273 + 67 ang 8 16 2 0 45.44288490 -0.03693498 + 68 dih 8 1 2 3 181.47635319 -0.02933889 + 69 dih 8 1 2 11 7.60141481 -0.04479630 + 70 dih 8 1 2 14 -82.17961123 -0.00671117 + 71 dih 8 1 2 16 93.25705154 -0.06060442 + 72 dih 10 1 2 3 -6.37872189 0.05310022 + 73 dih 10 1 2 11 179.74633973 0.03764281 + 74 dih 10 1 2 14 89.96531369 0.07572794 + 75 dih 10 1 2 16 265.40197646 0.02183469 + 76 dih 16 1 2 3 88.21930165 0.03126553 + 77 dih 16 1 2 11 -85.65563673 0.01580812 + 78 dih 16 1 2 14 184.56333722 0.05389325 + 79 dih 1 2 3 4 16.51372093 -0.01005604 + 80 dih 1 2 3 12 198.31371554 -0.01005942 + 81 dih 1 2 3 14 118.00467704 0.01251268 + 82 dih 11 2 3 4 190.74600709 0.00439488 + 83 dih 11 2 3 12 12.54600169 0.00439150 + 84 dih 11 2 3 14 -67.76303681 0.02696360 + 85 dih 14 2 3 4 258.50904390 -0.02256872 + 86 dih 14 2 3 12 80.30903850 -0.02257211 + 87 dih 16 2 3 4 75.75349650 0.03802433 + 88 dih 16 2 3 12 257.55349111 0.03802095 + 89 dih 16 2 3 14 177.24445261 0.06059306 + 90 dih 2 3 4 6 46.34234791 0.02518000 + 91 dih 2 3 4 5 167.93651813 0.01915844 + 92 dih 2 3 4 7 -72.29055988 0.01861941 + 93 dih 12 3 4 6 224.62240753 0.02509237 + 94 dih 12 3 4 5 -13.78342225 0.01907080 + 95 dih 12 3 4 7 105.98949974 0.01853178 + 96 dih 14 3 4 6 -38.83872230 0.01703463 + 97 dih 14 3 4 5 82.75544792 0.01101307 + 98 dih 14 3 4 7 202.52836991 0.01047404 + 99 dih 2 1 8 16 258.62152683 0.04536005 + 100 dih 10 1 8 16 86.02156971 -0.03220869 + 101 dih 2 3 12 13 -83.87505373 0.01435670 + 102 dih 4 3 12 13 97.92408315 0.01421846 + 103 dih 14 3 12 13 -8.73098869 -0.00110807 + 104 dih 12 13 14 2 13.32498377 -0.00925752 + 105 dih 12 13 14 3 -3.67224872 0.00000218 + 106 dih 1 2 14 13 190.48472488 -0.01515994 + 107 dih 1 2 14 3 235.52667645 -0.01046685 + 108 dih 3 2 14 13 -45.04195158 -0.00469308 + 109 dih 11 2 14 13 73.66709069 0.00186542 + 110 dih 11 2 14 3 118.70904226 0.00655850 + 111 dih 3 12 13 14 11.74732404 0.00791642 + 112 dih 2 3 14 13 133.64913980 0.00891505 + 113 dih 4 3 14 13 250.40338638 0.01160396 + 114 dih 4 3 14 2 116.75424657 0.00268890 + 115 dih 12 3 14 13 9.54741137 0.00880221 + 116 dih 12 3 14 2 235.89827157 -0.00011284 + 117 dih 2 1 16 15 62.97370001 -0.15153775 + 118 dih 2 1 16 18 182.61145059 -0.15152366 + 119 dih 2 1 16 17 -57.07293160 -0.14833260 + 120 dih 2 1 16 8 121.90843602 -0.00649806 + 121 dih 8 1 16 15 -58.93473601 -0.14503970 + 122 dih 8 1 16 18 60.70301457 -0.14502560 + 123 dih 8 1 16 17 181.01863238 -0.14183454 + 124 dih 8 1 16 2 238.09156398 0.00649806 + 125 dih 10 1 16 15 185.11743283 -0.15256495 + 126 dih 10 1 16 18 -55.24481658 -0.15255085 + 127 dih 10 1 16 17 65.07080123 -0.14935980 + 128 dih 10 1 16 8 244.05216884 -0.00752525 + 129 dih 10 1 16 2 122.14373282 -0.00102720 + 130 dih 1 8 16 15 118.61589055 -0.15221247 + 131 dih 1 8 16 18 241.03539151 -0.14492210 + 132 dih 1 8 16 17 1.18980470 -0.16278579 + 133 dih 1 8 16 2 29.05189329 -0.00303515 + 134 dih 9 8 16 15 -63.82490253 -0.10831647 + 135 dih 9 8 16 18 58.59459843 -0.10102610 + 136 dih 9 8 16 17 178.74901161 -0.11888978 + 137 dih 9 8 16 1 177.55920692 0.04389600 + 138 dih 9 8 16 2 206.61110021 0.04086086 + 139 dih 1 2 16 15 244.43210415 -0.12867149 + 140 dih 1 2 16 18 3.00624875 -0.17556481 + 141 dih 1 2 16 17 121.63757407 -0.14453284 + 142 dih 1 2 16 8 -34.41818244 -0.00057587 + 143 dih 3 2 16 15 123.15805346 -0.12868006 + 144 dih 3 2 16 18 241.73219806 -0.17557338 + 145 dih 3 2 16 17 0.36352337 -0.14454142 + 146 dih 3 2 16 1 238.72594931 -0.00000858 + 147 dih 3 2 16 8 204.30776686 -0.00058445 + 148 dih 11 2 16 15 1.98617326 -0.11539219 + 149 dih 11 2 16 18 120.56031786 -0.16228551 + 150 dih 11 2 16 17 239.19164318 -0.13125355 + 151 dih 11 2 16 1 117.55406911 0.01327929 + 152 dih 11 2 16 8 83.13588667 0.01270342 + +---------------------------------------------------------------------- +Geometry Convergence after Step 39 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48317239 Hartree +energy change -0.00009997 0.00018000 T +constrained gradient max 0.02166886 0.00100000 F +constrained gradient rms 0.00589599 0.00066667 F +gradient max 0.02166886 +gradient rms 0.00589599 +cart. step max 0.04446212 0.01000000 F +cart. step rms 0.01129446 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90875880 -0.53539618 -0.01539983 + 2 C 1.66971439 -0.78762320 0.48863925 + 3 C 0.95599099 0.03745272 1.46408095 + 4 C 1.45189572 1.50893794 1.70957599 + 5 F 0.56528717 2.21911219 2.42954579 + 6 F 1.68225574 2.17786136 0.53667168 + 7 F 2.64441158 1.48449487 2.40080148 + 8 C 3.50939298 -1.38060727 -0.99228207 + 9 N 4.02000768 -2.03631981 -1.81863985 + 10 H 3.44150931 0.38624229 0.20364599 + 11 H 1.15814298 -1.71592453 0.24725344 + 12 O 0.00944930 -0.37684722 2.11911605 + 13 I -2.93636947 -0.31127360 0.70564082 + 14 I -1.21942282 0.19151449 -1.34639260 + 15 H 4.11390176 -2.72495643 1.54729973 + 16 C 4.50162696 -1.74739280 1.80713551 + 17 H 4.07221704 -1.19917245 2.63715847 + 18 H 5.44013045 -1.41846412 1.37559175 + +Total System Charge 0.00000 + + *** GOStep40 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000015 0.002410 0.002115 + 2 C 0.002313 0.001540 -0.000562 + 3 C -0.001993 0.000064 -0.001621 + 4 C -0.001213 0.000116 -0.000514 + 5 F -0.000039 0.000285 -0.000234 + 6 F 0.000811 -0.000429 0.000212 + 7 F 0.000219 -0.000015 -0.000202 + 8 C -0.013628 0.013044 0.020096 + 9 N 0.013698 -0.015134 -0.020554 + 10 H -0.000219 0.000337 -0.000206 + 11 H -0.000740 0.000441 -0.000134 + 12 O -0.002796 -0.000284 -0.001703 + 13 I 0.003351 -0.000225 0.001659 + 14 I 0.002360 -0.001379 0.002812 + 15 H 0.000025 -0.000110 -0.000358 + 16 C -0.002271 -0.001041 -0.000893 + 17 H 0.000019 0.000151 0.000116 + 18 H 0.000086 0.000227 -0.000026 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24501E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24501 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36121450 -0.00629714 + 2 bnd 2 3 0 0 1.46343360 0.00591399 + 3 bnd 3 4 0 0 1.57208716 0.00217650 + 4 bnd 4 6 0 0 1.36975501 -0.00020906 + 5 bnd 4 5 0 0 1.34490844 -0.00012592 + 6 bnd 4 7 0 0 1.37858050 -0.00350046 + 7 bnd 1 8 0 0 1.42458490 -0.00039386 + 8 bnd 8 9 0 0 1.17198698 -0.02906700 + 9 bnd 1 10 0 0 1.08684021 0.00052088 + 10 bnd 2 11 0 0 1.08706750 0.00036121 + 11 bnd 3 12 0 0 1.22337916 -0.00484081 + 12 bnd 13 14 0 0 2.72241489 0.00369126 + 13 bnd 15 16 0 0 1.08327103 0.00000847 + 14 bnd 16 18 0 0 1.08407236 -0.00068093 + 15 bnd 16 17 0 0 1.08345584 0.00023552 + 16 bnd 2 14 0 0 3.55993909 0.15813290 + 17 bnd 12 13 0 0 3.26803617 0.34930382 + 18 bnd 3 14 0 0 3.55737570 0.18073932 + 19 bnd 1 16 0 0 2.70699092 0.34570248 + 20 bnd 8 16 0 0 2.99262405 0.19952486 + 21 bnd 2 16 0 0 3.26792272 0.27449666 + 22 ang 2 1 8 0 121.85423625 0.00009329 + 23 ang 2 1 10 0 121.91698859 0.00223867 + 24 ang 2 1 16 0 101.73298912 -0.01715862 + 25 ang 8 1 10 0 115.76326877 0.00398797 + 26 ang 8 1 16 0 87.01641779 -0.04261654 + 27 ang 10 1 16 0 87.45192411 -0.01211536 + 28 ang 1 2 3 0 125.89318186 0.00283235 + 29 ang 1 2 11 0 120.28963187 -0.00148206 + 30 ang 1 2 14 0 119.79482116 0.00444780 + 31 ang 1 2 16 0 54.19810810 0.03748693 + 32 ang 3 2 11 0 113.57487481 -0.00011275 + 33 ang 3 2 14 0 78.03624141 0.01300621 + 34 ang 3 2 16 0 108.61999482 0.00222550 + 35 ang 11 2 14 0 74.84032411 -0.03033683 + 36 ang 11 2 16 0 104.27643471 -0.02879087 + 37 ang 2 3 4 0 118.55219254 0.00480968 + 38 ang 2 3 12 0 122.90856946 -0.00434759 + 39 ang 2 3 14 0 78.23267430 -0.00303508 + 40 ang 4 3 12 0 118.51773562 -0.00050652 + 41 ang 4 3 14 0 106.00588847 0.02215811 + 42 ang 12 3 14 0 87.96772534 -0.01736206 + 43 ang 3 4 6 0 112.11303018 -0.00434373 + 44 ang 3 4 5 0 111.70951045 -0.00400828 + 45 ang 3 4 7 0 109.54646692 0.00259896 + 46 ang 6 4 5 0 108.14306838 0.00019621 + 47 ang 6 4 7 0 107.00930585 0.00587608 + 48 ang 5 4 7 0 108.13179766 0.00020924 + 49 ang 1 8 16 0 64.59904713 0.06357622 + 50 ang 9 8 16 0 116.52206109 -0.05488902 + 51 ang 3 12 13 0 117.32571947 -0.00070467 + 52 ang 14 13 12 0 76.18590579 -0.02629501 + 53 ang 13 14 2 0 94.15762578 0.03675445 + 54 ang 13 14 3 0 77.41857910 0.04383299 + 55 ang 15 16 18 0 119.22149370 0.00603912 + 56 ang 15 16 17 0 119.90189361 0.00206016 + 57 ang 15 16 1 0 91.83009994 -0.05280209 + 58 ang 15 16 8 0 76.55891577 0.02436131 + 59 ang 15 16 2 0 81.84173628 -0.09308226 + 60 ang 18 16 17 0 119.63994349 0.00396597 + 61 ang 18 16 1 0 96.05893065 0.01923715 + 62 ang 18 16 8 0 82.96207463 -0.02802394 + 63 ang 18 16 2 0 120.03255399 -0.00469413 + 64 ang 17 16 1 0 93.21159100 -0.02130754 + 65 ang 17 16 8 0 121.54746528 -0.04802463 + 66 ang 17 16 2 0 79.45717027 0.04472211 + 67 ang 8 16 2 0 45.51384791 -0.03664742 + 68 dih 8 1 2 3 181.74590680 -0.03293134 + 69 dih 8 1 2 11 7.77757980 -0.04759156 + 70 dih 8 1 2 14 -81.38972146 -0.01009113 + 71 dih 8 1 2 16 93.81065634 -0.06162888 + 72 dih 10 1 2 3 -6.41582391 0.05368198 + 73 dih 10 1 2 11 179.61584910 0.03902176 + 74 dih 10 1 2 14 90.44854783 0.07652218 + 75 dih 10 1 2 16 265.64892563 0.02498444 + 76 dih 16 1 2 3 87.93525047 0.02869754 + 77 dih 16 1 2 11 -86.03307653 0.01403732 + 78 dih 16 1 2 14 184.79962220 0.05153775 + 79 dih 1 2 3 4 16.30646412 -0.00879442 + 80 dih 1 2 3 12 198.01988582 -0.00755403 + 81 dih 1 2 3 14 118.27066447 0.01453011 + 82 dih 11 2 3 4 190.62510289 0.00492114 + 83 dih 11 2 3 12 12.33852459 0.00616153 + 84 dih 11 2 3 14 -67.41069677 0.02824567 + 85 dih 14 2 3 4 258.03579966 -0.02332453 + 86 dih 14 2 3 12 79.74922135 -0.02208414 + 87 dih 16 2 3 4 75.09782451 0.03877235 + 88 dih 16 2 3 12 256.81124620 0.04001274 + 89 dih 16 2 3 14 177.06202485 0.06209688 + 90 dih 2 3 4 6 46.77117504 0.02635031 + 91 dih 2 3 4 5 168.34173858 0.02055742 + 92 dih 2 3 4 7 -71.86980786 0.01999506 + 93 dih 12 3 4 6 225.13408030 0.02506340 + 94 dih 12 3 4 5 -13.29535616 0.01927051 + 95 dih 12 3 4 7 106.49309740 0.01870815 + 96 dih 14 3 4 6 -38.32697860 0.01714751 + 97 dih 14 3 4 5 83.24358494 0.01135462 + 98 dih 14 3 4 7 203.03203850 0.01079225 + 99 dih 2 1 8 16 258.03302005 0.04674645 + 100 dih 10 1 8 16 85.72254042 -0.03476342 + 101 dih 2 3 12 13 -83.32008760 0.01508950 + 102 dih 4 3 12 13 98.39277373 0.01620095 + 103 dih 14 3 12 13 -8.74843397 0.00056621 + 104 dih 12 13 14 2 13.25800597 -0.00773183 + 105 dih 12 13 14 3 -3.67103883 0.00072320 + 106 dih 1 2 14 13 190.37756675 -0.01681685 + 107 dih 1 2 14 3 235.30187608 -0.01001142 + 108 dih 3 2 14 13 -44.92430933 -0.00680543 + 109 dih 11 2 14 13 73.82497174 0.00024731 + 110 dih 11 2 14 3 118.74928107 0.00705274 + 111 dih 3 12 13 14 11.80228966 0.00560116 + 112 dih 2 3 14 13 133.80977568 0.00664191 + 113 dih 4 3 14 13 250.43500583 0.00931026 + 114 dih 4 3 14 2 116.62523015 0.00266834 + 115 dih 12 3 14 13 9.56673411 0.00684691 + 116 dih 12 3 14 2 235.75695843 0.00020500 + 117 dih 2 1 16 15 65.18650653 -0.15212050 + 118 dih 2 1 16 18 184.82800947 -0.15206001 + 119 dih 2 1 16 17 -54.90273412 -0.14917552 + 120 dih 2 1 16 8 121.93313225 -0.00681996 + 121 dih 8 1 16 15 -56.74662571 -0.14530054 + 122 dih 8 1 16 18 62.89487722 -0.14524005 + 123 dih 8 1 16 17 183.16413364 -0.14235555 + 124 dih 8 1 16 2 238.06686775 0.00681996 + 125 dih 10 1 16 15 187.27741261 -0.15324585 + 126 dih 10 1 16 18 -53.08108446 -0.15318536 + 127 dih 10 1 16 17 67.18817196 -0.15030086 + 128 dih 10 1 16 8 244.02403832 -0.00794531 + 129 dih 10 1 16 2 122.09090607 -0.00112535 + 130 dih 1 8 16 15 120.75454964 -0.15270160 + 131 dih 1 8 16 18 243.11549112 -0.14499810 + 132 dih 1 8 16 17 3.70774176 -0.16342284 + 133 dih 1 8 16 2 29.02230227 -0.00274356 + 134 dih 9 8 16 15 -61.57259345 -0.10926574 + 135 dih 9 8 16 18 60.78834802 -0.10156225 + 136 dih 9 8 16 17 181.38059867 -0.11998698 + 137 dih 9 8 16 1 177.67285691 0.04343586 + 138 dih 9 8 16 2 206.69515918 0.04069229 + 139 dih 1 2 16 15 246.41832007 -0.12899620 + 140 dih 1 2 16 18 5.54768688 -0.17618936 + 141 dih 1 2 16 17 123.80670017 -0.14518021 + 142 dih 1 2 16 8 -34.43756975 -0.00072193 + 143 dih 3 2 16 15 125.10104439 -0.13021415 + 144 dih 3 2 16 18 244.23041120 -0.17740731 + 145 dih 3 2 16 17 2.48942449 -0.14639817 + 146 dih 3 2 16 1 238.68272432 -0.00121796 + 147 dih 3 2 16 8 204.24515457 -0.00193988 + 148 dih 11 2 16 15 3.68687985 -0.11627682 + 149 dih 11 2 16 18 122.81624666 -0.16346998 + 150 dih 11 2 16 17 241.07525995 -0.13246084 + 151 dih 11 2 16 1 117.26855978 0.01271937 + 152 dih 11 2 16 8 82.83099003 0.01199745 + +---------------------------------------------------------------------- +Geometry Convergence after Step 40 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48324824 Hartree +energy change -0.00007585 0.00018000 T +constrained gradient max 0.02058210 0.00100000 F +constrained gradient rms 0.00556959 0.00066667 F +gradient max 0.02058210 +gradient rms 0.00556959 +cart. step max 0.04359636 0.01000000 F +cart. step rms 0.01130808 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90730409 -0.54188503 -0.01083993 + 2 C 1.66655987 -0.78852893 0.49345921 + 3 C 0.95560798 0.04028262 1.46727390 + 4 C 1.46038686 1.50844781 1.71479505 + 5 F 0.58045134 2.22164644 2.43984747 + 6 F 1.68922577 2.17850362 0.54217069 + 7 F 2.65558258 1.47665784 2.40121699 + 8 C 3.50119704 -1.38824953 -0.99117504 + 9 N 4.00464593 -2.04574847 -1.81983421 + 10 H 3.44332885 0.37817872 0.20646137 + 11 H 1.15090479 -1.71441489 0.25163825 + 12 O 0.00343009 -0.36761910 2.11823264 + 13 I -2.94568463 -0.30688246 0.69016611 + 14 I -1.21784692 0.17579576 -1.35778940 + 15 H 4.14648206 -2.72278530 1.52373718 + 16 C 4.50166552 -1.73822287 1.80286054 + 17 H 4.05096314 -1.21867023 2.63997120 + 18 H 5.43469620 -1.37486776 1.38725053 + +Total System Charge 0.00000 + + *** GOStep41 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000068 0.002476 0.002006 + 2 C 0.002059 0.001546 -0.000469 + 3 C -0.001889 0.000055 -0.001644 + 4 C -0.001183 0.000120 -0.000505 + 5 F -0.000039 0.000278 -0.000230 + 6 F 0.000770 -0.000420 0.000200 + 7 F 0.000223 -0.000015 -0.000181 + 8 C -0.012602 0.012125 0.018867 + 9 N 0.012725 -0.014278 -0.019416 + 10 H -0.000163 0.000286 -0.000135 + 11 H -0.000745 0.000456 -0.000157 + 12 O -0.002652 -0.000268 -0.001666 + 13 I 0.003149 -0.000224 0.001566 + 14 I 0.002293 -0.001365 0.002817 + 15 H 0.000030 -0.000109 -0.000386 + 16 C -0.002142 -0.001072 -0.000813 + 17 H 0.000051 0.000131 0.000131 + 18 H 0.000048 0.000276 0.000017 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24263E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24263 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36183591 -0.00569433 + 2 bnd 2 3 0 0 1.46311183 0.00580085 + 3 bnd 3 4 0 0 1.57212514 0.00212631 + 4 bnd 4 6 0 0 1.36981383 -0.00023842 + 5 bnd 4 5 0 0 1.34485680 -0.00012198 + 6 bnd 4 7 0 0 1.37865097 -0.00337637 + 7 bnd 1 8 0 0 1.42481529 0.00038642 + 8 bnd 8 9 0 0 1.17151256 -0.02927693 + 9 bnd 1 10 0 0 1.08676571 0.00055288 + 10 bnd 2 11 0 0 1.08703374 0.00036059 + 11 bnd 3 12 0 0 1.22342708 -0.00486197 + 12 bnd 13 14 0 0 2.72259493 0.00378049 + 13 bnd 15 16 0 0 1.08324896 0.00010349 + 14 bnd 16 18 0 0 1.08411479 -0.00073815 + 15 bnd 16 17 0 0 1.08343058 0.00020592 + 16 bnd 2 14 0 0 3.56045587 0.15774633 + 17 bnd 12 13 0 0 3.27724588 0.34829878 + 18 bnd 3 14 0 0 3.56696687 0.17827904 + 19 bnd 1 16 0 0 2.69494378 0.34205930 + 20 bnd 8 16 0 0 2.98831949 0.19880529 + 21 bnd 2 16 0 0 3.26408862 0.27358109 + 22 ang 2 1 8 0 121.80049904 -0.00005013 + 23 ang 2 1 10 0 121.91486503 0.00221861 + 24 ang 2 1 16 0 102.08663129 -0.01618962 + 25 ang 8 1 10 0 115.77808126 0.00407932 + 26 ang 8 1 16 0 87.29246484 -0.04173317 + 27 ang 10 1 16 0 87.10285265 -0.01317551 + 28 ang 1 2 3 0 125.91506831 0.00288442 + 29 ang 1 2 11 0 120.26982525 -0.00145393 + 30 ang 1 2 14 0 119.76837734 0.00595815 + 31 ang 1 2 16 0 53.83605588 0.03641640 + 32 ang 3 2 11 0 113.58160044 -0.00016817 + 33 ang 3 2 14 0 78.40381166 0.01224038 + 34 ang 3 2 16 0 108.65525413 0.00247473 + 35 ang 11 2 14 0 74.37901812 -0.03138223 + 36 ang 11 2 16 0 104.68149591 -0.02771411 + 37 ang 2 3 4 0 118.54083306 0.00492272 + 38 ang 2 3 12 0 122.91922176 -0.00452132 + 39 ang 2 3 14 0 77.90472585 -0.00233368 + 40 ang 4 3 12 0 118.52110291 -0.00042623 + 41 ang 4 3 14 0 106.55055206 0.02148647 + 42 ang 12 3 14 0 87.69858187 -0.01790151 + 43 ang 3 4 6 0 112.06584226 -0.00430530 + 44 ang 3 4 5 0 111.71857985 -0.00388041 + 45 ang 3 4 7 0 109.58537706 0.00243539 + 46 ang 6 4 5 0 108.14468767 0.00020553 + 47 ang 6 4 7 0 107.01796733 0.00581060 + 48 ang 5 4 7 0 108.12127520 0.00025776 + 49 ang 1 8 16 0 64.26594720 0.06243224 + 50 ang 9 8 16 0 116.85602953 -0.05390296 + 51 ang 3 12 13 0 117.53749549 0.00039512 + 52 ang 14 13 12 0 76.11192820 -0.02696262 + 53 ang 13 14 2 0 94.30138585 0.03666454 + 54 ang 13 14 3 0 77.53805115 0.04441782 + 55 ang 15 16 18 0 119.21176480 0.00617186 + 56 ang 15 16 17 0 119.90390976 0.00238525 + 57 ang 15 16 1 0 92.06776171 -0.05310779 + 58 ang 15 16 8 0 75.86249077 0.02423958 + 59 ang 15 16 2 0 82.89344341 -0.09362665 + 60 ang 18 16 17 0 119.57098323 0.00354497 + 61 ang 18 16 1 0 95.87592784 0.01895085 + 62 ang 18 16 8 0 83.71028817 -0.02864341 + 63 ang 18 16 2 0 119.75054429 -0.00489148 + 64 ang 17 16 1 0 93.49757059 -0.02086864 + 65 ang 17 16 8 0 121.80171602 -0.04736446 + 66 ang 17 16 2 0 78.99485774 0.04542404 + 67 ang 8 16 2 0 45.57778610 -0.03633391 + 68 dih 8 1 2 3 182.05219814 -0.03176309 + 69 dih 8 1 2 11 7.97333268 -0.04671382 + 70 dih 8 1 2 14 -80.57420142 -0.00880216 + 71 dih 8 1 2 16 94.35478132 -0.05999115 + 72 dih 10 1 2 3 -6.45855109 0.05386857 + 73 dih 10 1 2 11 179.46258345 0.03891783 + 74 dih 10 1 2 14 90.91504936 0.07682949 + 75 dih 10 1 2 16 265.84403209 0.02564051 + 76 dih 16 1 2 3 87.69741682 0.02822806 + 77 dih 16 1 2 11 -86.38144864 0.01327732 + 78 dih 16 1 2 14 185.07101727 0.05118899 + 79 dih 1 2 3 4 16.08206625 -0.00703677 + 80 dih 1 2 3 12 197.68599150 -0.00634469 + 81 dih 1 2 3 14 118.50220331 0.01587793 + 82 dih 11 2 3 4 190.50336505 0.00695650 + 83 dih 11 2 3 12 12.10729030 0.00764859 + 84 dih 11 2 3 14 -67.07649790 0.02987120 + 85 dih 14 2 3 4 257.57986295 -0.02291470 + 86 dih 14 2 3 12 79.18378820 -0.02222262 + 87 dih 16 2 3 4 74.44774212 0.03936874 + 88 dih 16 2 3 12 256.05166737 0.04006082 + 89 dih 16 2 3 14 176.86787918 0.06228344 + 90 dih 2 3 4 6 47.18234705 0.02456940 + 91 dih 2 3 4 5 168.72773068 0.01890954 + 92 dih 2 3 4 7 -71.46542175 0.01838110 + 93 dih 12 3 4 6 225.65000412 0.02379904 + 94 dih 12 3 4 5 -12.80461226 0.01813918 + 95 dih 12 3 4 7 107.00223532 0.01761074 + 96 dih 14 3 4 6 -37.81469065 0.01488961 + 97 dih 14 3 4 5 83.73069298 0.00922976 + 98 dih 14 3 4 7 203.53754055 0.00870132 + 99 dih 2 1 8 16 257.44789056 0.04505744 + 100 dih 10 1 8 16 85.46716151 -0.03552321 + 101 dih 2 3 12 13 -82.78228402 0.01652418 + 102 dih 4 3 12 13 98.82134091 0.01708856 + 103 dih 14 3 12 13 -8.79418695 0.00251108 + 104 dih 12 13 14 2 13.16385057 -0.00614231 + 105 dih 12 13 14 3 -3.68174245 0.00158053 + 106 dih 1 2 14 13 190.31034944 -0.01895934 + 107 dih 1 2 14 3 235.07736375 -0.00978911 + 108 dih 3 2 14 13 -44.76701432 -0.00917023 + 109 dih 11 2 14 13 74.01166744 -0.00147909 + 110 dih 11 2 14 3 118.77868176 0.00769114 + 111 dih 3 12 13 14 11.89777223 0.00298808 + 112 dih 2 3 14 13 134.01265312 0.00427829 + 113 dih 4 3 14 13 250.50441580 0.00723921 + 114 dih 4 3 14 2 116.49176268 0.00296092 + 115 dih 12 3 14 13 9.62040225 0.00463300 + 116 dih 12 3 14 2 235.60774913 0.00035471 + 117 dih 2 1 16 15 67.40323755 -0.15270073 + 118 dih 2 1 16 18 187.05004648 -0.15258287 + 119 dih 2 1 16 17 -52.72979304 -0.15008873 + 120 dih 2 1 16 8 121.96392930 -0.00680893 + 121 dih 8 1 16 15 -54.56069175 -0.14589179 + 122 dih 8 1 16 18 65.08611718 -0.14577393 + 123 dih 8 1 16 17 185.30627766 -0.14327980 + 124 dih 8 1 16 2 238.03607070 0.00680893 + 125 dih 10 1 16 15 189.44236997 -0.15396790 + 126 dih 10 1 16 18 -50.91082110 -0.15385004 + 127 dih 10 1 16 17 69.30933938 -0.15135590 + 128 dih 10 1 16 8 244.00306172 -0.00807610 + 129 dih 10 1 16 2 122.03913242 -0.00126717 + 130 dih 1 8 16 15 122.89891811 -0.15341991 + 131 dih 1 8 16 18 245.18125913 -0.14533929 + 132 dih 1 8 16 17 6.23535028 -0.16453197 + 133 dih 1 8 16 2 28.98731150 -0.00279293 + 134 dih 9 8 16 15 -59.34299004 -0.11178788 + 135 dih 9 8 16 18 62.93935097 -0.10370726 + 136 dih 9 8 16 17 183.99344213 -0.12289993 + 137 dih 9 8 16 1 177.75809185 0.04163203 + 138 dih 9 8 16 2 206.74540335 0.03883910 + 139 dih 1 2 16 15 248.39953362 -0.12942022 + 140 dih 1 2 16 18 8.08412055 -0.17679123 + 141 dih 1 2 16 17 125.98341135 -0.14588583 + 142 dih 1 2 16 8 -34.45370347 -0.00083812 + 143 dih 3 2 16 15 127.06086330 -0.13057956 + 144 dih 3 2 16 18 246.74545023 -0.17795057 + 145 dih 3 2 16 17 4.64474104 -0.14704517 + 146 dih 3 2 16 1 238.66132968 -0.00115933 + 147 dih 3 2 16 8 204.20762621 -0.00199746 + 148 dih 11 2 16 15 5.39634439 -0.11724583 + 149 dih 11 2 16 18 125.08093132 -0.16461684 + 150 dih 11 2 16 17 242.98022212 -0.13371144 + 151 dih 11 2 16 1 116.99681077 0.01217440 + 152 dih 11 2 16 8 82.54310729 0.01133627 + +---------------------------------------------------------------------- +Geometry Convergence after Step 41 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48332390 Hartree +energy change -0.00007566 0.00018000 T +constrained gradient max 0.01944573 0.00100000 F +constrained gradient rms 0.00522708 0.00066667 F +gradient max 0.01944573 +gradient rms 0.00522708 +cart. step max 0.04319511 0.01000000 F +cart. step rms 0.01134763 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90564659 -0.54815964 -0.00658121 + 2 C 1.66343668 -0.78953430 0.49828324 + 3 C 0.95519672 0.04297121 1.47046123 + 4 C 1.46877137 1.50775592 1.72019688 + 5 F 0.59562716 2.22360732 2.45072848 + 6 F 1.69566108 2.17930125 0.54797101 + 7 F 2.66674541 1.46862938 2.40147907 + 8 C 3.49307049 -1.39576843 -0.99001219 + 9 N 3.98902651 -2.05567423 -1.82058068 + 10 H 3.44463805 0.37056642 0.20863187 + 11 H 1.14403852 -1.71327579 0.25642218 + 12 O -0.00250863 -0.35859825 2.11734501 + 13 I -2.95466220 -0.30104371 0.67441253 + 14 I -1.21593895 0.15944251 -1.36965190 + 15 H 4.17947668 -2.71918413 1.50036373 + 16 C 4.50180770 -1.72896074 1.79853477 + 17 H 4.03062432 -1.23876389 2.64202117 + 18 H 5.42824307 -1.33167265 1.39941737 + +Total System Charge 0.00000 + + *** GOStep42 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000039 0.002491 0.001873 + 2 C 0.001838 0.001554 -0.000399 + 3 C -0.001801 0.000071 -0.001675 + 4 C -0.001127 0.000125 -0.000497 + 5 F -0.000033 0.000271 -0.000218 + 6 F 0.000717 -0.000399 0.000190 + 7 F 0.000217 -0.000016 -0.000157 + 8 C -0.011496 0.011263 0.017599 + 9 N 0.011696 -0.013415 -0.018203 + 10 H -0.000100 0.000222 -0.000066 + 11 H -0.000743 0.000469 -0.000172 + 12 O -0.002522 -0.000265 -0.001606 + 13 I 0.002969 -0.000222 0.001480 + 14 I 0.002218 -0.001344 0.002812 + 15 H 0.000036 -0.000080 -0.000393 + 16 C -0.001971 -0.001174 -0.000807 + 17 H 0.000057 0.000130 0.000180 + 18 H 0.000003 0.000319 0.000057 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24063E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24063 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36243726 -0.00531500 + 2 bnd 2 3 0 0 1.46280528 0.00576862 + 3 bnd 3 4 0 0 1.57217081 0.00210083 + 4 bnd 4 6 0 0 1.36987794 -0.00029242 + 5 bnd 4 5 0 0 1.34480498 -0.00011140 + 6 bnd 4 7 0 0 1.37870161 -0.00333475 + 7 bnd 1 8 0 0 1.42500666 0.00103175 + 8 bnd 8 9 0 0 1.17102180 -0.02929762 + 9 bnd 1 10 0 0 1.08668581 0.00055594 + 10 bnd 2 11 0 0 1.08700026 0.00034029 + 11 bnd 3 12 0 0 1.22348527 -0.00480201 + 12 bnd 13 14 0 0 2.72275695 0.00361917 + 13 bnd 15 16 0 0 1.08321079 0.00007997 + 14 bnd 16 18 0 0 1.08416559 -0.00081920 + 15 bnd 16 17 0 0 1.08340945 0.00034940 + 16 bnd 2 14 0 0 3.56097496 0.15595892 + 17 bnd 12 13 0 0 3.28642319 0.34353278 + 18 bnd 3 14 0 0 3.57681957 0.17369259 + 19 bnd 1 16 0 0 2.68336826 0.33894529 + 20 bnd 8 16 0 0 2.98405127 0.19700913 + 21 bnd 2 16 0 0 3.26029540 0.27151818 + 22 ang 2 1 8 0 121.74919852 0.00004315 + 23 ang 2 1 10 0 121.91228753 0.00224795 + 24 ang 2 1 16 0 102.42178258 -0.01592735 + 25 ang 8 1 10 0 115.79098552 0.00400980 + 26 ang 8 1 16 0 87.55277709 -0.04145757 + 27 ang 10 1 16 0 86.77648770 -0.01434992 + 28 ang 1 2 3 0 125.93643724 0.00285603 + 29 ang 1 2 11 0 120.24947590 -0.00133472 + 30 ang 1 2 14 0 119.71232102 0.00709859 + 31 ang 1 2 16 0 53.49235795 0.03595256 + 32 ang 3 2 11 0 113.58861567 -0.00025304 + 33 ang 3 2 14 0 78.78225381 0.01115807 + 34 ang 3 2 16 0 108.68971842 0.00232981 + 35 ang 11 2 14 0 73.94175116 -0.03153484 + 36 ang 11 2 16 0 105.06190522 -0.02699913 + 37 ang 2 3 4 0 118.53217250 0.00522419 + 38 ang 2 3 12 0 122.92791535 -0.00493192 + 39 ang 2 3 14 0 77.56735624 -0.00143918 + 40 ang 4 3 12 0 118.52331833 -0.00030595 + 41 ang 4 3 14 0 107.10228570 0.02001206 + 42 ang 12 3 14 0 87.44197883 -0.01772438 + 43 ang 3 4 6 0 112.01905442 -0.00419452 + 44 ang 3 4 5 0 111.72454033 -0.00379513 + 45 ang 3 4 7 0 109.62716498 0.00233471 + 46 ang 6 4 5 0 108.14564755 0.00013769 + 47 ang 6 4 7 0 107.02840041 0.00582201 + 48 ang 5 4 7 0 108.10956717 0.00021075 + 49 ang 1 8 16 0 63.95070073 0.06184245 + 50 ang 9 8 16 0 117.17486454 -0.05321286 + 51 ang 3 12 13 0 117.72724432 0.00091848 + 52 ang 14 13 12 0 76.05094584 -0.02708704 + 53 ang 13 14 2 0 94.44400554 0.03586165 + 54 ang 13 14 3 0 77.64374738 0.04436759 + 55 ang 15 16 18 0 119.20475146 0.00640859 + 56 ang 15 16 17 0 119.90140291 0.00261780 + 57 ang 15 16 1 0 92.29767414 -0.05317999 + 58 ang 15 16 8 0 75.18194661 0.02469440 + 59 ang 15 16 2 0 83.94781230 -0.09427398 + 60 ang 18 16 17 0 119.50130596 0.00306123 + 61 ang 18 16 1 0 95.70447616 0.01871209 + 62 ang 18 16 8 0 84.48718293 -0.02954284 + 63 ang 18 16 2 0 119.44082594 -0.00495601 + 64 ang 17 16 1 0 93.78045816 -0.02048049 + 65 ang 17 16 8 0 122.00562714 -0.04673489 + 66 ang 17 16 2 0 78.55067625 0.04628644 + 67 ang 8 16 2 0 45.64082191 -0.03586031 + 68 dih 8 1 2 3 182.34044326 -0.03177783 + 69 dih 8 1 2 11 8.15884206 -0.04679455 + 70 dih 8 1 2 14 -79.78452123 -0.00945599 + 71 dih 8 1 2 16 94.86923279 -0.05948045 + 72 dih 10 1 2 3 -6.50463085 0.05457643 + 73 dih 10 1 2 11 179.31376796 0.03955971 + 74 dih 10 1 2 14 91.37040467 0.07689827 + 75 dih 10 1 2 16 266.02415869 0.02687382 + 76 dih 16 1 2 3 87.47121047 0.02770262 + 77 dih 16 1 2 11 -86.71039073 0.01268590 + 78 dih 16 1 2 14 185.34624599 0.05002446 + 79 dih 1 2 3 4 15.82664585 -0.00512324 + 80 dih 1 2 3 12 197.33183254 -0.00474545 + 81 dih 1 2 3 14 118.70658313 0.01654832 + 82 dih 11 2 3 4 190.34326758 0.00894326 + 83 dih 11 2 3 12 11.84845427 0.00932105 + 84 dih 11 2 3 14 -66.77679514 0.03061481 + 85 dih 14 2 3 4 257.12006272 -0.02167155 + 86 dih 14 2 3 12 78.62524941 -0.02129376 + 87 dih 16 2 3 4 73.78855795 0.04061837 + 88 dih 16 2 3 12 255.29374464 0.04099616 + 89 dih 16 2 3 14 176.66849522 0.06228992 + 90 dih 2 3 4 6 47.62030896 0.02363289 + 91 dih 2 3 4 5 169.13773224 0.01802676 + 92 dih 2 3 4 7 -71.03855015 0.01742755 + 93 dih 12 3 4 6 226.18240707 0.02314874 + 94 dih 12 3 4 5 -12.30016966 0.01754261 + 95 dih 12 3 4 7 107.52354795 0.01694340 + 96 dih 14 3 4 6 -37.26736492 0.01364211 + 97 dih 14 3 4 5 84.25005836 0.00803599 + 98 dih 14 3 4 7 204.07377596 0.00743678 + 99 dih 2 1 8 16 256.89453480 0.04457429 + 100 dih 10 1 8 16 85.22969434 -0.03669124 + 101 dih 2 3 12 13 -82.27884435 0.01741475 + 102 dih 4 3 12 13 99.22621587 0.01766172 + 103 dih 14 3 12 13 -8.87865901 0.00465636 + 104 dih 12 13 14 2 13.03813665 -0.00422431 + 105 dih 12 13 14 3 -3.70914823 0.00249658 + 106 dih 1 2 14 13 190.28993224 -0.02125172 + 107 dih 1 2 14 3 234.85064698 -0.00929277 + 108 dih 3 2 14 13 -44.56071474 -0.01195895 + 109 dih 11 2 14 13 74.23010930 -0.00389756 + 110 dih 11 2 14 3 118.79082404 0.00806140 + 111 dih 3 12 13 14 12.04667917 0.00003440 + 112 dih 2 3 14 13 134.26297182 0.00125269 + 113 dih 4 3 14 13 250.61714891 0.00479799 + 114 dih 4 3 14 2 116.35417709 0.00354530 + 115 dih 12 3 14 13 9.71881643 0.00218395 + 116 dih 12 3 14 2 235.45584461 0.00093126 + 117 dih 2 1 16 15 69.61569779 -0.15403835 + 118 dih 2 1 16 18 189.26982029 -0.15371710 + 119 dih 2 1 16 17 -50.55973520 -0.15167943 + 120 dih 2 1 16 8 121.99826857 -0.00666636 + 121 dih 8 1 16 15 -52.38257079 -0.14737199 + 122 dih 8 1 16 18 67.27155171 -0.14705074 + 123 dih 8 1 16 17 187.44199622 -0.14501306 + 124 dih 8 1 16 2 238.00173143 0.00666636 + 125 dih 10 1 16 15 191.60387407 -0.15546807 + 126 dih 10 1 16 18 -48.74200344 -0.15514682 + 127 dih 10 1 16 17 71.42844107 -0.15310915 + 128 dih 10 1 16 8 243.98644485 -0.00809608 + 129 dih 10 1 16 2 121.98817628 -0.00142972 + 130 dih 1 8 16 15 125.04566737 -0.15485527 + 131 dih 1 8 16 18 247.22666935 -0.14637892 + 132 dih 1 8 16 17 8.76644548 -0.16658211 + 133 dih 1 8 16 2 28.95186448 -0.00285197 + 134 dih 9 8 16 15 -57.06718132 -0.11202002 + 135 dih 9 8 16 18 65.11382065 -0.10354366 + 136 dih 9 8 16 17 186.65359678 -0.12374686 + 137 dih 9 8 16 1 177.88715130 0.04283525 + 138 dih 9 8 16 2 206.83901578 0.03998328 + 139 dih 1 2 16 15 250.36861689 -0.13063293 + 140 dih 1 2 16 18 10.60600379 -0.17810698 + 141 dih 1 2 16 17 128.16330862 -0.14726011 + 142 dih 1 2 16 8 -34.46616286 -0.00086026 + 143 dih 3 2 16 15 129.00798487 -0.13185440 + 144 dih 3 2 16 18 249.24537177 -0.17932844 + 145 dih 3 2 16 17 6.80267660 -0.14848158 + 146 dih 3 2 16 1 238.63936798 -0.00122146 + 147 dih 3 2 16 8 204.17320512 -0.00208173 + 148 dih 11 2 16 15 7.10338645 -0.11872560 + 149 dih 11 2 16 18 127.34077335 -0.16619964 + 150 dih 11 2 16 17 244.89807818 -0.13535278 + 151 dih 11 2 16 1 116.73476956 0.01190734 + 152 dih 11 2 16 8 82.26860670 0.01104707 + +---------------------------------------------------------------------- +Geometry Convergence after Step 42 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48339699 Hartree +energy change -0.00007309 0.00018000 T +constrained gradient max 0.01823152 0.00100000 F +constrained gradient rms 0.00487398 0.00066667 F +gradient max 0.01823152 +gradient rms 0.00487398 +cart. step max 0.04263061 0.01000000 F +cart. step rms 0.01143559 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90377377 -0.55431087 -0.00244296 + 2 C 1.66026693 -0.79060958 0.50327276 + 3 C 0.95470067 0.04563065 1.47373692 + 4 C 1.47716958 1.50692051 1.72580241 + 5 F 0.61087838 2.22531532 2.46187714 + 6 F 1.70212686 2.18007149 0.55403995 + 7 F 2.67786769 1.46033240 2.40188782 + 8 C 3.48472882 -1.40324771 -0.98882522 + 9 N 3.97345606 -2.06538590 -1.82117257 + 10 H 3.44543656 0.36333963 0.21023476 + 11 H 1.13737415 -1.71242102 0.26171175 + 12 O -0.00853251 -0.34948287 2.11647203 + 13 I -2.96420715 -0.29367772 0.65807437 + 14 I -1.21420141 0.14183687 -1.38208331 + 15 H 4.21305333 -2.71425425 1.47714675 + 16 C 4.50236271 -1.71975599 1.79423459 + 17 H 4.01159929 -1.25962069 2.64341468 + 18 H 5.42104684 -1.28904204 1.41206068 + +Total System Charge 0.00000 + + *** GOStep43 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000057 0.002507 0.001744 + 2 C 0.001608 0.001572 -0.000343 + 3 C -0.001731 0.000080 -0.001705 + 4 C -0.001058 0.000125 -0.000491 + 5 F -0.000029 0.000256 -0.000199 + 6 F 0.000669 -0.000386 0.000171 + 7 F 0.000221 -0.000021 -0.000127 + 8 C -0.010407 0.010302 0.016239 + 9 N 0.010661 -0.012464 -0.016902 + 10 H -0.000044 0.000162 -0.000002 + 11 H -0.000731 0.000469 -0.000186 + 12 O -0.002365 -0.000266 -0.001534 + 13 I 0.002780 -0.000227 0.001392 + 14 I 0.002144 -0.001318 0.002785 + 15 H 0.000005 -0.000050 -0.000408 + 16 C -0.001908 -0.001223 -0.000678 + 17 H 0.000105 0.000089 0.000185 + 18 H 0.000025 0.000392 0.000059 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23862E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23862 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36304612 -0.00492322 + 2 bnd 2 3 0 0 1.46250543 0.00572944 + 3 bnd 3 4 0 0 1.57222099 0.00204106 + 4 bnd 4 6 0 0 1.36995084 -0.00032924 + 5 bnd 4 5 0 0 1.34475186 -0.00009129 + 6 bnd 4 7 0 0 1.37874504 -0.00324387 + 7 bnd 1 8 0 0 1.42518508 0.00162706 + 8 bnd 8 9 0 0 1.17050562 -0.02943321 + 9 bnd 1 10 0 0 1.08660611 0.00055204 + 10 bnd 2 11 0 0 1.08697052 0.00033874 + 11 bnd 3 12 0 0 1.22353638 -0.00477877 + 12 bnd 13 14 0 0 2.72294627 0.00348057 + 13 bnd 15 16 0 0 1.08317653 0.00010146 + 14 bnd 16 18 0 0 1.08422873 -0.00058692 + 15 bnd 16 17 0 0 1.08336515 0.00023890 + 16 bnd 2 14 0 0 3.56182428 0.15427167 + 17 bnd 12 13 0 0 3.29636930 0.33930547 + 18 bnd 3 14 0 0 3.58735293 0.16953088 + 19 bnd 1 16 0 0 2.67241448 0.33583021 + 20 bnd 8 16 0 0 2.98013056 0.19566940 + 21 bnd 2 16 0 0 3.25690097 0.26918867 + 22 ang 2 1 8 0 121.69550630 -0.00013193 + 23 ang 2 1 10 0 121.90818326 0.00241991 + 24 ang 2 1 16 0 102.74898738 -0.01579319 + 25 ang 8 1 10 0 115.80500458 0.00408403 + 26 ang 8 1 16 0 87.80482246 -0.04098641 + 27 ang 10 1 16 0 86.47506066 -0.01577987 + 28 ang 1 2 3 0 125.95827360 0.00283324 + 29 ang 1 2 11 0 120.22741427 -0.00129540 + 30 ang 1 2 14 0 119.63498863 0.00904010 + 31 ang 1 2 16 0 53.15968459 0.03558490 + 32 ang 3 2 11 0 113.59652466 -0.00034510 + 33 ang 3 2 14 0 79.17645962 0.01019850 + 34 ang 3 2 16 0 108.72907311 0.00135440 + 35 ang 11 2 14 0 73.51027588 -0.03188293 + 36 ang 11 2 16 0 105.42265892 -0.02627096 + 37 ang 2 3 4 0 118.52277963 0.00526065 + 38 ang 2 3 12 0 122.93793378 -0.00530828 + 39 ang 2 3 14 0 77.21840826 -0.00065095 + 40 ang 4 3 12 0 118.52466359 -0.00000549 + 41 ang 4 3 14 0 107.67517839 0.01979568 + 42 ang 12 3 14 0 87.18436997 -0.01748148 + 43 ang 3 4 6 0 111.97099110 -0.00414714 + 44 ang 3 4 5 0 111.72846579 -0.00377737 + 45 ang 3 4 7 0 109.67046374 0.00217956 + 46 ang 6 4 5 0 108.14755876 0.00024377 + 47 ang 6 4 7 0 107.03905510 0.00589108 + 48 ang 5 4 7 0 108.09862332 0.00012457 + 49 ang 1 8 16 0 63.64826725 0.06110383 + 50 ang 9 8 16 0 117.47881412 -0.05243344 + 51 ang 3 12 13 0 117.90520160 0.00142087 + 52 ang 14 13 12 0 75.99124337 -0.02717705 + 53 ang 13 14 2 0 94.59997974 0.03494449 + 54 ang 13 14 3 0 77.74973417 0.04434754 + 55 ang 15 16 18 0 119.19987177 0.00675498 + 56 ang 15 16 17 0 119.89564764 0.00274929 + 57 ang 15 16 1 0 92.51142904 -0.05369426 + 58 ang 15 16 8 0 74.50974289 0.02457583 + 59 ang 15 16 2 0 84.99851853 -0.09527925 + 60 ang 18 16 17 0 119.43254194 0.00264028 + 61 ang 18 16 1 0 95.54504958 0.01825860 + 62 ang 18 16 8 0 85.29469357 -0.03042884 + 63 ang 18 16 2 0 119.10111552 -0.00519805 + 64 ang 17 16 1 0 94.05857229 -0.01976643 + 65 ang 17 16 8 0 122.15464253 -0.04580335 + 66 ang 17 16 2 0 78.12493970 0.04732120 + 67 ang 8 16 2 0 45.69746228 -0.03545836 + 68 dih 8 1 2 3 182.62719755 -0.03279442 + 69 dih 8 1 2 11 8.34557153 -0.04690987 + 70 dih 8 1 2 14 -78.99019166 -0.01033676 + 71 dih 8 1 2 16 95.36841684 -0.05886549 + 72 dih 10 1 2 3 -6.56112303 0.05453583 + 73 dih 10 1 2 11 179.15725095 0.04042037 + 74 dih 10 1 2 14 91.82148776 0.07699349 + 75 dih 10 1 2 16 266.18009626 0.02846476 + 76 dih 16 1 2 3 87.25878071 0.02607107 + 77 dih 16 1 2 11 -87.02284531 0.01195562 + 78 dih 16 1 2 14 185.64139150 0.04852873 + 79 dih 1 2 3 4 15.53888777 -0.00354329 + 80 dih 1 2 3 12 196.95187504 -0.00207406 + 81 dih 1 2 3 14 118.89794261 0.01829144 + 82 dih 11 2 3 4 190.14820024 0.00968137 + 83 dih 11 2 3 12 11.56118750 0.01115059 + 84 dih 11 2 3 14 -66.49274493 0.03151609 + 85 dih 14 2 3 4 256.64094517 -0.02183472 + 86 dih 14 2 3 12 78.05393243 -0.02036550 + 87 dih 16 2 3 4 73.11352382 0.04112089 + 88 dih 16 2 3 12 254.52651108 0.04259011 + 89 dih 16 2 3 14 176.47257865 0.06295561 + 90 dih 2 3 4 6 48.06959689 0.02369025 + 91 dih 2 3 4 5 169.55795000 0.01826899 + 92 dih 2 3 4 7 -70.60077084 0.01747201 + 93 dih 12 3 4 6 226.71990698 0.02214860 + 94 dih 12 3 4 5 -11.79173990 0.01672734 + 95 dih 12 3 4 7 108.04953925 0.01593036 + 96 dih 14 3 4 6 -36.70422235 0.01289523 + 97 dih 14 3 4 5 84.78413076 0.00747397 + 98 dih 14 3 4 7 204.62540992 0.00667699 + 99 dih 2 1 8 16 256.35625709 0.04412734 + 100 dih 10 1 8 16 85.01598831 -0.03806335 + 101 dih 2 3 12 13 -81.79925366 0.01886058 + 102 dih 4 3 12 13 99.61375886 0.02020101 + 103 dih 14 3 12 13 -9.00412488 0.00726778 + 104 dih 12 13 14 2 12.87551767 -0.00199049 + 105 dih 12 13 14 3 -3.75360152 0.00361101 + 106 dih 1 2 14 13 190.31876670 -0.02408811 + 107 dih 1 2 14 3 234.61716472 -0.00891670 + 108 dih 3 2 14 13 -44.29839802 -0.01517141 + 109 dih 11 2 14 13 74.49280652 -0.00671587 + 110 dih 11 2 14 3 118.79120454 0.00845554 + 111 dih 3 12 13 14 12.25438293 -0.00352378 + 112 dih 2 3 14 13 134.57223910 -0.00222180 + 113 dih 4 3 14 13 250.77888727 0.00151617 + 114 dih 4 3 14 2 116.20664817 0.00373797 + 115 dih 12 3 14 13 9.86544523 -0.00074832 + 116 dih 12 3 14 2 235.29320613 0.00147347 + 117 dih 2 1 16 15 71.82763436 -0.15517524 + 118 dih 2 1 16 18 191.48951951 -0.15462991 + 119 dih 2 1 16 17 -48.38877600 -0.15295832 + 120 dih 2 1 16 8 122.03304394 -0.00676867 + 121 dih 8 1 16 15 -50.20540958 -0.14840657 + 122 dih 8 1 16 18 69.45647557 -0.14786124 + 123 dih 8 1 16 17 189.57818006 -0.14618965 + 124 dih 8 1 16 2 237.96695606 0.00676867 + 125 dih 10 1 16 15 193.76620545 -0.15667760 + 126 dih 10 1 16 18 -46.57190939 -0.15613226 + 127 dih 10 1 16 17 73.54979509 -0.15446068 + 128 dih 10 1 16 8 243.97161503 -0.00827102 + 129 dih 10 1 16 2 121.93857109 -0.00150236 + 130 dih 1 8 16 15 127.19908632 -0.15607216 + 131 dih 1 8 16 18 249.25655526 -0.14690740 + 132 dih 1 8 16 17 11.30587075 -0.16799820 + 133 dih 1 8 16 2 28.91601839 -0.00274699 + 134 dih 9 8 16 15 -54.80312294 -0.11313206 + 135 dih 9 8 16 18 67.25434600 -0.10396730 + 136 dih 9 8 16 17 189.30366149 -0.12505811 + 137 dih 9 8 16 1 177.99779074 0.04294010 + 138 dih 9 8 16 2 206.91380913 0.04019311 + 139 dih 1 2 16 15 252.33329102 -0.13148873 + 140 dih 1 2 16 18 13.11461794 -0.17916100 + 141 dih 1 2 16 17 130.35004830 -0.14822349 + 142 dih 1 2 16 8 -34.47690301 -0.00097464 + 143 dih 3 2 16 15 130.95251334 -0.13326611 + 144 dih 3 2 16 18 251.73384025 -0.18093838 + 145 dih 3 2 16 17 8.96927062 -0.15000087 + 146 dih 3 2 16 1 238.61922232 -0.00177738 + 147 dih 3 2 16 8 204.14231931 -0.00275202 + 148 dih 11 2 16 15 8.81199613 -0.11996426 + 149 dih 11 2 16 18 129.59332305 -0.16763653 + 150 dih 11 2 16 17 246.82875341 -0.13669902 + 151 dih 11 2 16 1 116.47870511 0.01152447 + 152 dih 11 2 16 8 82.00180210 0.01054983 + +---------------------------------------------------------------------- +Geometry Convergence after Step 43 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48346734 Hartree +energy change -0.00007034 0.00018000 T +constrained gradient max 0.01693155 0.00100000 F +constrained gradient rms 0.00450108 0.00066667 F +gradient max 0.01693155 +gradient rms 0.00450108 +cart. step max 0.04178767 0.01000000 F +cart. step rms 0.01149838 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.90170633 -0.56039125 0.00177186 + 2 C 1.65714372 -0.79190617 0.50874597 + 3 C 0.95414719 0.04815333 1.47733383 + 4 C 1.48522016 1.50603102 1.73154000 + 5 F 0.62553821 2.22690267 2.47282139 + 6 F 1.70833235 2.18064956 0.56017713 + 7 F 2.68847294 1.45234501 2.40259703 + 8 C 3.47620723 -1.41055949 -0.98757599 + 9 N 3.95777815 -2.07483597 -1.82169061 + 10 H 3.44567412 0.35648534 0.21148398 + 11 H 1.13098290 -1.71198003 0.26778863 + 12 O -0.01472491 -0.34033697 2.11571156 + 13 I -2.97413397 -0.28413409 0.64107305 + 14 I -1.21223299 0.12311200 -1.39496425 + 15 H 4.24754073 -2.70826362 1.45388490 + 16 C 4.50363482 -1.71086602 1.78974838 + 17 H 3.99425555 -1.28151271 2.64403923 + 18 H 5.41335803 -1.24725437 1.42495647 + +Total System Charge 0.00000 + + *** GOStep44 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000090 0.002497 0.001622 + 2 C 0.001351 0.001600 -0.000291 + 3 C -0.001623 0.000057 -0.001702 + 4 C -0.001016 0.000125 -0.000483 + 5 F -0.000023 0.000241 -0.000195 + 6 F 0.000619 -0.000371 0.000160 + 7 F 0.000219 -0.000020 -0.000101 + 8 C -0.009373 0.009379 0.014896 + 9 N 0.009674 -0.011540 -0.015642 + 10 H -0.000002 0.000105 0.000051 + 11 H -0.000721 0.000466 -0.000206 + 12 O -0.002215 -0.000252 -0.001474 + 13 I 0.002590 -0.000235 0.001296 + 14 I 0.002059 -0.001290 0.002746 + 15 H 0.000005 0.000011 -0.000420 + 16 C -0.001822 -0.001242 -0.000491 + 17 H 0.000177 0.000025 0.000145 + 18 H 0.000009 0.000445 0.000089 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23867E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23867 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36365612 -0.00455816 + 2 bnd 2 3 0 0 1.46221289 0.00568108 + 3 bnd 3 4 0 0 1.57228071 0.00201962 + 4 bnd 4 6 0 0 1.37002927 -0.00037717 + 5 bnd 4 5 0 0 1.34469590 -0.00012390 + 6 bnd 4 7 0 0 1.37877372 -0.00318704 + 7 bnd 1 8 0 0 1.42535837 0.00220689 + 8 bnd 8 9 0 0 1.17000897 -0.02980825 + 9 bnd 1 10 0 0 1.08652787 0.00051582 + 10 bnd 2 11 0 0 1.08694138 0.00035437 + 11 bnd 3 12 0 0 1.22358653 -0.00483468 + 12 bnd 13 14 0 0 2.72315853 0.00346405 + 13 bnd 15 16 0 0 1.08313916 -0.00000071 + 14 bnd 16 18 0 0 1.08425331 -0.00051124 + 15 bnd 16 17 0 0 1.08333945 -0.00008621 + 16 bnd 2 14 0 0 3.56296135 0.15512123 + 17 bnd 12 13 0 0 3.30693506 0.34215307 + 18 bnd 3 14 0 0 3.59846053 0.16997845 + 19 bnd 1 16 0 0 2.66207196 0.33563783 + 20 bnd 8 16 0 0 2.97646134 0.19678523 + 21 bnd 2 16 0 0 3.25391548 0.27056885 + 22 ang 2 1 8 0 121.64426733 -0.00026337 + 23 ang 2 1 10 0 121.89968580 0.00249248 + 24 ang 2 1 16 0 103.06940716 -0.01515828 + 25 ang 8 1 10 0 115.81762458 0.00419592 + 26 ang 8 1 16 0 88.04452847 -0.04055906 + 27 ang 10 1 16 0 86.20351794 -0.01747992 + 28 ang 1 2 3 0 125.98111344 0.00285679 + 29 ang 1 2 11 0 120.20485004 -0.00130485 + 30 ang 1 2 14 0 119.52210226 0.01092606 + 31 ang 1 2 16 0 52.83714498 0.03503680 + 32 ang 3 2 11 0 113.60492996 -0.00037732 + 33 ang 3 2 14 0 79.58377697 0.01008156 + 34 ang 3 2 16 0 108.78699276 0.00066171 + 35 ang 11 2 14 0 73.08807606 -0.03358755 + 36 ang 11 2 16 0 105.76402717 -0.02515552 + 37 ang 2 3 4 0 118.51673956 0.00527923 + 38 ang 2 3 12 0 122.94831385 -0.00552427 + 39 ang 2 3 14 0 76.86007345 -0.00048238 + 40 ang 4 3 12 0 118.52254834 0.00019099 + 41 ang 4 3 14 0 108.24537429 0.02033571 + 42 ang 12 3 14 0 86.92472163 -0.01818220 + 43 ang 3 4 6 0 111.92266321 -0.00421755 + 44 ang 3 4 5 0 111.73191180 -0.00369100 + 45 ang 3 4 7 0 109.71607552 0.00212827 + 46 ang 6 4 5 0 108.14747979 0.00027203 + 47 ang 6 4 7 0 107.04853247 0.00595349 + 48 ang 5 4 7 0 108.08925498 0.00006886 + 49 ang 1 8 16 0 63.36159940 0.06065085 + 50 ang 9 8 16 0 117.76570664 -0.05154460 + 51 ang 3 12 13 0 118.07131686 0.00242384 + 52 ang 14 13 12 0 75.93247010 -0.02789781 + 53 ang 13 14 2 0 94.77042983 0.03510105 + 54 ang 13 14 3 0 77.85457551 0.04525276 + 55 ang 15 16 18 0 119.19545010 0.00698440 + 56 ang 15 16 17 0 119.88776931 0.00297619 + 57 ang 15 16 1 0 92.71778179 -0.05448763 + 58 ang 15 16 8 0 73.85644855 0.02348187 + 59 ang 15 16 2 0 86.05230337 -0.09569337 + 60 ang 18 16 17 0 119.36399047 0.00225853 + 61 ang 18 16 1 0 95.40135870 0.01785535 + 62 ang 18 16 8 0 86.13212281 -0.03045124 + 63 ang 18 16 2 0 118.73551259 -0.00566728 + 64 ang 17 16 1 0 94.32529207 -0.01890155 + 65 ang 17 16 8 0 122.24380783 -0.04488820 + 66 ang 17 16 2 0 77.71329091 0.04795218 + 67 ang 8 16 2 0 45.74930187 -0.03552037 + 68 dih 8 1 2 3 182.92878985 -0.03330546 + 69 dih 8 1 2 11 8.53202708 -0.04720369 + 70 dih 8 1 2 14 -78.19026272 -0.00957289 + 71 dih 8 1 2 16 95.84949081 -0.05797990 + 72 dih 10 1 2 3 -6.61483903 0.05475530 + 73 dih 10 1 2 11 178.98839820 0.04085707 + 74 dih 10 1 2 14 92.26610840 0.07848787 + 75 dih 10 1 2 16 266.30586194 0.03008086 + 76 dih 16 1 2 3 87.07929904 0.02467444 + 77 dih 16 1 2 11 -87.31746374 0.01077621 + 78 dih 16 1 2 14 185.96024647 0.04840701 + 79 dih 1 2 3 4 15.22573587 -0.00199736 + 80 dih 1 2 3 12 196.52685864 -0.00050763 + 81 dih 1 2 3 14 119.05675842 0.02054185 + 82 dih 11 2 3 4 189.94199351 0.01102370 + 83 dih 11 2 3 12 11.24311627 0.01251343 + 84 dih 11 2 3 14 -66.22698395 0.03356291 + 85 dih 14 2 3 4 256.16897746 -0.02253922 + 86 dih 14 2 3 12 77.47010023 -0.02104948 + 87 dih 16 2 3 4 72.43727771 0.04154692 + 88 dih 16 2 3 12 253.73840048 0.04303666 + 89 dih 16 2 3 14 176.26830026 0.06408614 + 90 dih 2 3 4 6 48.51191344 0.02363173 + 91 dih 2 3 4 5 169.96812902 0.01825957 + 92 dih 2 3 4 7 -70.16979179 0.01741398 + 93 dih 12 3 4 6 227.26924603 0.02206047 + 94 dih 12 3 4 5 -11.27453839 0.01668831 + 95 dih 12 3 4 7 108.58754081 0.01584272 + 96 dih 14 3 4 6 -36.13472025 0.01235115 + 97 dih 14 3 4 5 85.32149534 0.00697899 + 98 dih 14 3 4 7 205.18357453 0.00613340 + 99 dih 2 1 8 16 255.83368787 0.04311579 + 100 dih 10 1 8 16 84.82974709 -0.03976200 + 101 dih 2 3 12 13 -81.35445484 0.02111675 + 102 dih 4 3 12 13 99.94673962 0.02248169 + 103 dih 14 3 12 13 -9.17957867 0.00929352 + 104 dih 12 13 14 2 12.66988104 -0.00046631 + 105 dih 12 13 14 3 -3.81876511 0.00450354 + 106 dih 1 2 14 13 190.40992609 -0.02656891 + 107 dih 1 2 14 3 234.38080666 -0.00900960 + 108 dih 3 2 14 13 -43.97088057 -0.01755932 + 109 dih 11 2 14 13 74.80818233 -0.00842033 + 110 dih 11 2 14 3 118.77906291 0.00913899 + 111 dih 3 12 13 14 12.53355262 -0.00615126 + 112 dih 2 3 14 13 134.94957026 -0.00450954 + 113 dih 4 3 14 13 251.00542223 -0.00076579 + 114 dih 4 3 14 2 116.05585196 0.00374375 + 115 dih 12 3 14 13 10.07007251 -0.00294833 + 116 dih 12 3 14 2 235.12050225 0.00156121 + 117 dih 2 1 16 15 74.03864651 -0.15438179 + 118 dih 2 1 16 18 193.70879290 -0.15376820 + 119 dih 2 1 16 17 -46.21831937 -0.15239293 + 120 dih 2 1 16 8 122.07189049 -0.00682271 + 121 dih 8 1 16 15 -48.03324398 -0.14755908 + 122 dih 8 1 16 18 71.63690241 -0.14694549 + 123 dih 8 1 16 17 191.70979014 -0.14557023 + 124 dih 8 1 16 2 237.92810951 0.00682271 + 125 dih 10 1 16 15 195.92756662 -0.15607065 + 126 dih 10 1 16 18 -44.40228699 -0.15545706 + 127 dih 10 1 16 17 75.67060073 -0.15408179 + 128 dih 10 1 16 8 243.96081060 -0.00851157 + 129 dih 10 1 16 2 121.88892011 -0.00168886 + 130 dih 1 8 16 15 129.35925317 -0.15565437 + 131 dih 1 8 16 18 251.26638694 -0.14589443 + 132 dih 1 8 16 17 13.84384234 -0.16732075 + 133 dih 1 8 16 2 28.87731003 -0.00280150 + 134 dih 9 8 16 15 -52.53408224 -0.11236273 + 135 dih 9 8 16 18 69.37305153 -0.10260279 + 136 dih 9 8 16 17 191.95050693 -0.12402911 + 137 dih 9 8 16 1 178.10666459 0.04329164 + 138 dih 9 8 16 2 206.98397462 0.04049014 + 139 dih 1 2 16 15 254.29117071 -0.13046020 + 140 dih 1 2 16 18 15.60902693 -0.17814728 + 141 dih 1 2 16 17 132.54032137 -0.14735519 + 142 dih 1 2 16 8 -34.48471164 -0.00107076 + 143 dih 3 2 16 15 132.90091704 -0.13268711 + 144 dih 3 2 16 18 254.21877326 -0.18037419 + 145 dih 3 2 16 17 11.15006770 -0.14958209 + 146 dih 3 2 16 1 238.60974633 -0.00222691 + 147 dih 3 2 16 8 204.12503468 -0.00329766 + 148 dih 11 2 16 15 10.52165387 -0.11960831 + 149 dih 11 2 16 18 131.83951009 -0.16729539 + 150 dih 11 2 16 17 248.77080453 -0.13650329 + 151 dih 11 2 16 1 116.23048316 0.01085189 + 152 dih 11 2 16 8 81.74577152 0.00978113 + +---------------------------------------------------------------------- +Geometry Convergence after Step 44 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48353617 Hartree +energy change -0.00006884 0.00018000 T +constrained gradient max 0.01567455 0.00100000 F +constrained gradient rms 0.00413950 0.00066667 F +gradient max 0.01567455 +gradient rms 0.00413950 +cart. step max 0.04138196 0.01000000 F +cart. step rms 0.01155418 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89950245 -0.56653198 0.00603789 + 2 C 1.65408487 -0.79353822 0.51461725 + 3 C 0.95350561 0.05042793 1.48111847 + 4 C 1.49296188 1.50492987 1.73739094 + 5 F 0.63968603 2.22816171 2.48366622 + 6 F 1.71433406 2.18100178 0.56643372 + 7 F 2.69861690 1.44437022 2.40357658 + 8 C 3.46758505 -1.41788574 -0.98622540 + 9 N 3.94220185 -2.08432571 -1.82197113 + 10 H 3.44537619 0.34991566 0.21226603 + 11 H 1.12496151 -1.71214471 0.27469504 + 12 O -0.02102052 -0.33136459 2.11504060 + 13 I -2.98326769 -0.27263876 0.62387037 + 14 I -1.20942038 0.10379446 -1.40800883 + 15 H 4.28241908 -2.70090106 1.43056831 + 16 C 4.50496940 -1.70184993 1.78484759 + 17 H 3.97783743 -1.30391027 2.64360354 + 18 H 5.40456684 -1.20587241 1.43791535 + +Total System Charge 0.00000 + + *** GOStep45 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000087 0.002464 0.001499 + 2 C 0.001124 0.001620 -0.000268 + 3 C -0.001523 0.000043 -0.001686 + 4 C -0.000971 0.000135 -0.000462 + 5 F -0.000017 0.000222 -0.000192 + 6 F 0.000568 -0.000354 0.000149 + 7 F 0.000217 -0.000017 -0.000072 + 8 C -0.008452 0.008574 0.013672 + 9 N 0.008798 -0.010716 -0.014494 + 10 H 0.000041 0.000053 0.000108 + 11 H -0.000706 0.000463 -0.000220 + 12 O -0.002093 -0.000244 -0.001410 + 13 I 0.002423 -0.000244 0.001210 + 14 I 0.001980 -0.001262 0.002712 + 15 H 0.000001 0.000034 -0.000450 + 16 C -0.001597 -0.001258 -0.000437 + 17 H 0.000177 0.000033 0.000190 + 18 H -0.000055 0.000452 0.000151 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23880E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23880 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36427627 -0.00431843 + 2 bnd 2 3 0 0 1.46192160 0.00574585 + 3 bnd 3 4 0 0 1.57234365 0.00202958 + 4 bnd 4 6 0 0 1.37011666 -0.00043858 + 5 bnd 4 5 0 0 1.34464522 -0.00016188 + 6 bnd 4 7 0 0 1.37879470 -0.00312257 + 7 bnd 1 8 0 0 1.42552009 0.00283512 + 8 bnd 8 9 0 0 1.16956156 -0.02940872 + 9 bnd 1 10 0 0 1.08645500 0.00050044 + 10 bnd 2 11 0 0 1.08690941 0.00035118 + 11 bnd 3 12 0 0 1.22365190 -0.00484918 + 12 bnd 13 14 0 0 2.72337462 0.00331901 + 13 bnd 15 16 0 0 1.08311846 0.00004258 + 14 bnd 16 18 0 0 1.08426530 -0.00067306 + 15 bnd 16 17 0 0 1.08336783 0.00004749 + 16 bnd 2 14 0 0 3.56389664 0.15455852 + 17 bnd 12 13 0 0 3.31691810 0.34113417 + 18 bnd 3 14 0 0 3.60945334 0.16797653 + 19 bnd 1 16 0 0 2.65153445 0.33554739 + 20 bnd 8 16 0 0 2.97248170 0.19704099 + 21 bnd 2 16 0 0 3.25054732 0.27066700 + 22 ang 2 1 8 0 121.59420947 -0.00025353 + 23 ang 2 1 10 0 121.88781299 0.00253866 + 24 ang 2 1 16 0 103.37974310 -0.01513652 + 25 ang 8 1 10 0 115.82804246 0.00427883 + 26 ang 8 1 16 0 88.27854812 -0.04052837 + 27 ang 10 1 16 0 85.96389519 -0.01913248 + 28 ang 1 2 3 0 126.00545504 0.00283987 + 29 ang 1 2 11 0 120.18162649 -0.00121525 + 30 ang 1 2 14 0 119.37172289 0.01263881 + 31 ang 1 2 16 0 52.52123662 0.03498145 + 32 ang 3 2 11 0 113.61258831 -0.00047898 + 33 ang 3 2 14 0 79.99464622 0.00953126 + 34 ang 3 2 16 0 108.86056710 -0.00041501 + 35 ang 11 2 14 0 72.69672329 -0.03457656 + 36 ang 11 2 16 0 106.08444412 -0.02420559 + 37 ang 2 3 4 0 118.51385568 0.00537839 + 38 ang 2 3 12 0 122.95814427 -0.00581754 + 39 ang 2 3 14 0 76.49805169 -0.00001813 + 40 ang 4 3 12 0 118.51766708 0.00039066 + 41 ang 4 3 14 0 108.80673159 0.01989213 + 42 ang 12 3 14 0 86.67755419 -0.01841098 + 43 ang 3 4 6 0 111.87589513 -0.00429812 + 44 ang 3 4 5 0 111.73360188 -0.00359893 + 45 ang 3 4 7 0 109.76281064 0.00213059 + 46 ang 6 4 5 0 108.14664962 0.00029224 + 47 ang 6 4 7 0 107.05699752 0.00596686 + 48 ang 5 4 7 0 108.08069507 0.00001875 + 49 ang 1 8 16 0 63.07810678 0.06051680 + 50 ang 9 8 16 0 118.04087178 -0.05161715 + 51 ang 3 12 13 0 118.21783732 0.00312372 + 52 ang 14 13 12 0 75.88715314 -0.02827309 + 53 ang 13 14 2 0 94.93584396 0.03479128 + 54 ang 13 14 3 0 77.94042580 0.04563634 + 55 ang 15 16 18 0 119.19247068 0.00722542 + 56 ang 15 16 17 0 119.87492609 0.00328705 + 57 ang 15 16 1 0 92.92894344 -0.05523169 + 58 ang 15 16 8 0 73.23054108 0.02266538 + 59 ang 15 16 2 0 87.11779796 -0.09631426 + 60 ang 18 16 17 0 119.29499309 0.00182737 + 61 ang 18 16 1 0 95.26983773 0.01764385 + 62 ang 18 16 8 0 86.99449056 -0.03056491 + 63 ang 18 16 2 0 118.34726759 -0.00583648 + 64 ang 17 16 1 0 94.58207163 -0.01848216 + 65 ang 17 16 8 0 122.28034764 -0.04436806 + 66 ang 17 16 2 0 77.31282678 0.04833773 + 67 ang 8 16 2 0 45.80704193 -0.03539903 + 68 dih 8 1 2 3 183.24383261 -0.03480285 + 69 dih 8 1 2 11 8.72826216 -0.04835156 + 70 dih 8 1 2 14 -77.40145219 -0.01054312 + 71 dih 8 1 2 16 96.31805227 -0.05792780 + 72 dih 10 1 2 3 -6.67342092 0.05516177 + 73 dih 10 1 2 11 178.81100864 0.04161306 + 74 dih 10 1 2 14 92.68129428 0.07942149 + 75 dih 10 1 2 16 266.40079874 0.03203681 + 76 dih 16 1 2 3 86.92578034 0.02312495 + 77 dih 16 1 2 11 -87.58979011 0.00957625 + 78 dih 16 1 2 14 186.28049554 0.04738468 + 79 dih 1 2 3 4 14.88196133 0.00001417 + 80 dih 1 2 3 12 196.06986065 0.00134360 + 81 dih 1 2 3 14 119.17373197 0.02228110 + 82 dih 11 2 3 4 189.70868757 0.01271627 + 83 dih 11 2 3 12 10.89658689 0.01404570 + 84 dih 11 2 3 14 -65.99954179 0.03498320 + 85 dih 14 2 3 4 255.70822936 -0.02226693 + 86 dih 14 2 3 12 76.89612868 -0.02093750 + 87 dih 16 2 3 4 71.74837228 0.04280097 + 88 dih 16 2 3 12 252.93627160 0.04413041 + 89 dih 16 2 3 14 176.04014292 0.06506791 + 90 dih 2 3 4 6 48.95529618 0.02310258 + 91 dih 2 3 4 5 170.37830367 0.01776591 + 92 dih 2 3 4 7 -69.73814720 0.01691737 + 93 dih 12 3 4 6 227.82094274 0.02167202 + 94 dih 12 3 4 5 -10.75604977 0.01633536 + 95 dih 12 3 4 7 109.12749936 0.01548682 + 96 dih 14 3 4 6 -35.55428765 0.01150098 + 97 dih 14 3 4 5 85.86871984 0.00616431 + 98 dih 14 3 4 7 205.75226897 0.00531578 + 99 dih 2 1 8 16 255.32661738 0.04307079 + 100 dih 10 1 8 16 84.67652122 -0.04159872 + 101 dih 2 3 12 13 -80.95393322 0.02264235 + 102 dih 4 3 12 13 100.23400904 0.02384987 + 103 dih 14 3 12 13 -9.39730720 0.01126937 + 104 dih 12 13 14 2 12.43106406 0.00117662 + 105 dih 12 13 14 3 -3.90180014 0.00535927 + 106 dih 1 2 14 13 190.55856217 -0.02882906 + 107 dih 1 2 14 3 234.14770005 -0.00882899 + 108 dih 3 2 14 13 -43.58913788 -0.02000007 + 109 dih 11 2 14 13 75.16008522 -0.01037590 + 110 dih 11 2 14 3 118.74922310 0.00962416 + 111 dih 3 12 13 14 12.87144058 -0.00879509 + 112 dih 2 3 14 13 135.37792297 -0.00702039 + 113 dih 4 3 14 13 251.28134661 -0.00305797 + 114 dih 4 3 14 2 115.90342364 0.00396242 + 115 dih 12 3 14 13 10.32234985 -0.00514900 + 116 dih 12 3 14 2 234.94442688 0.00187139 + 117 dih 2 1 16 15 76.24961616 -0.15412474 + 118 dih 2 1 16 18 195.93091997 -0.15340337 + 119 dih 2 1 16 17 -44.04586418 -0.15242306 + 120 dih 2 1 16 8 122.11435921 -0.00680754 + 121 dih 8 1 16 15 -45.86474305 -0.14731719 + 122 dih 8 1 16 18 73.81656076 -0.14659582 + 123 dih 8 1 16 17 193.83977661 -0.14561552 + 124 dih 8 1 16 2 237.88564079 0.00680754 + 125 dih 10 1 16 15 198.09052555 -0.15606210 + 126 dih 10 1 16 18 -42.22817063 -0.15534073 + 127 dih 10 1 16 17 77.79504521 -0.15436043 + 128 dih 10 1 16 8 243.95526861 -0.00874491 + 129 dih 10 1 16 2 121.84090940 -0.00193737 + 130 dih 1 8 16 15 131.53113062 -0.15578053 + 131 dih 1 8 16 18 253.26209716 -0.14547120 + 132 dih 1 8 16 17 16.38155400 -0.16739884 + 133 dih 1 8 16 2 28.83853300 -0.00283145 + 134 dih 9 8 16 15 -50.25577771 -0.11262837 + 135 dih 9 8 16 18 71.47518883 -0.10231903 + 136 dih 9 8 16 17 194.59464567 -0.12424668 + 137 dih 9 8 16 1 178.21309167 0.04315216 + 138 dih 9 8 16 2 207.05162466 0.04032071 + 139 dih 1 2 16 15 256.23992489 -0.12993974 + 140 dih 1 2 16 18 18.09288119 -0.17771939 + 141 dih 1 2 16 17 134.73609672 -0.14723014 + 142 dih 1 2 16 8 -34.49009995 -0.00111424 + 143 dih 3 2 16 15 134.84862437 -0.13278193 + 144 dih 3 2 16 18 256.70158066 -0.18056158 + 145 dih 3 2 16 17 13.34479619 -0.15007233 + 146 dih 3 2 16 1 238.60869947 -0.00284219 + 147 dih 3 2 16 8 204.11859953 -0.00395643 + 148 dih 11 2 16 15 12.23160966 -0.11958727 + 149 dih 11 2 16 18 134.08456595 -0.16736691 + 150 dih 11 2 16 17 250.72778149 -0.13687766 + 151 dih 11 2 16 1 115.99168477 0.01035248 + 152 dih 11 2 16 8 81.50158482 0.00923824 + +---------------------------------------------------------------------- +Geometry Convergence after Step 45 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48359464 Hartree +energy change -0.00005847 0.00018000 T +constrained gradient max 0.01452706 0.00100000 F +constrained gradient rms 0.00381440 0.00066667 F +gradient max 0.01452706 +gradient rms 0.00381440 +cart. step max 0.04071974 0.01000000 F +cart. step rms 0.01165573 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89715424 -0.57264381 0.01042703 + 2 C 1.65104848 -0.79536619 0.52091324 + 3 C 0.95274923 0.05262806 1.48508282 + 4 C 1.50053479 1.50371947 1.74338687 + 5 F 0.65362691 2.22924292 2.49459541 + 6 F 1.72021869 2.18127018 0.57285384 + 7 F 2.70851134 1.43631287 2.40471316 + 8 C 3.45874487 -1.42514767 -0.98475523 + 9 N 3.92640458 -2.09360676 -1.82216504 + 10 H 3.44457966 0.34368454 0.21266728 + 11 H 1.11921623 -1.71273409 0.28238753 + 12 O -0.02747598 -0.32232906 2.11441119 + 13 I -2.99231322 -0.25958858 0.60595318 + 14 I -1.20621560 0.08346022 -1.42142248 + 15 H 4.31770217 -2.69224259 1.40734791 + 16 C 4.50662573 -1.69287691 1.77972335 + 17 H 3.96281818 -1.32699169 2.64233666 + 18 H 5.39497026 -1.16515266 1.45098584 + +Total System Charge 0.00000 + + *** GOStep46 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000103 0.002416 0.001371 + 2 C 0.000887 0.001638 -0.000251 + 3 C -0.001437 0.000032 -0.001659 + 4 C -0.000913 0.000147 -0.000435 + 5 F -0.000014 0.000205 -0.000182 + 6 F 0.000521 -0.000334 0.000136 + 7 F 0.000218 -0.000013 -0.000044 + 8 C -0.007546 0.007738 0.012413 + 9 N 0.007931 -0.009837 -0.013291 + 10 H 0.000085 0.000014 0.000164 + 11 H -0.000683 0.000461 -0.000227 + 12 O -0.001955 -0.000231 -0.001356 + 13 I 0.002252 -0.000252 0.001147 + 14 I 0.001925 -0.001227 0.002662 + 15 H -0.000025 0.000089 -0.000464 + 16 C -0.001442 -0.001337 -0.000384 + 17 H 0.000189 0.000000 0.000224 + 18 H -0.000096 0.000491 0.000176 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23879E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23879 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36491063 -0.00400286 + 2 bnd 2 3 0 0 1.46162207 0.00579181 + 3 bnd 3 4 0 0 1.57240462 0.00208172 + 4 bnd 4 6 0 0 1.37021296 -0.00047032 + 5 bnd 4 5 0 0 1.34460087 -0.00017895 + 6 bnd 4 7 0 0 1.37880509 -0.00305324 + 7 bnd 1 8 0 0 1.42566987 0.00343303 + 8 bnd 8 9 0 0 1.16910152 -0.02944867 + 9 bnd 1 10 0 0 1.08638545 0.00052685 + 10 bnd 2 11 0 0 1.08687806 0.00032872 + 11 bnd 3 12 0 0 1.22371912 -0.00492740 + 12 bnd 13 14 0 0 2.72361511 0.00332195 + 13 bnd 15 16 0 0 1.08309156 -0.00004848 + 14 bnd 16 18 0 0 1.08430495 -0.00066002 + 15 bnd 16 17 0 0 1.08337453 0.00009362 + 16 bnd 2 14 0 0 3.56496311 0.15397970 + 17 bnd 12 13 0 0 3.32710711 0.34008204 + 18 bnd 3 14 0 0 3.62075308 0.16577670 + 19 bnd 1 16 0 0 2.64116075 0.33524879 + 20 bnd 8 16 0 0 2.96851395 0.19728758 + 21 bnd 2 16 0 0 3.24722186 0.27063554 + 22 ang 2 1 8 0 121.54214787 -0.00008619 + 23 ang 2 1 10 0 121.87349297 0.00248021 + 24 ang 2 1 16 0 103.68495081 -0.01510661 + 25 ang 8 1 10 0 115.83750772 0.00428209 + 26 ang 8 1 16 0 88.50719163 -0.04042145 + 27 ang 10 1 16 0 85.75507970 -0.02056573 + 28 ang 1 2 3 0 126.03056486 0.00255214 + 29 ang 1 2 11 0 120.15745523 -0.00103697 + 30 ang 1 2 14 0 119.19094178 0.01442273 + 31 ang 1 2 16 0 52.21073900 0.03489541 + 32 ang 3 2 11 0 113.62076009 -0.00042795 + 33 ang 3 2 14 0 80.41389456 0.00891497 + 34 ang 3 2 16 0 108.95161534 -0.00147083 + 35 ang 11 2 14 0 72.32104412 -0.03522566 + 36 ang 11 2 16 0 106.38513840 -0.02358249 + 37 ang 2 3 4 0 118.51169729 0.00555342 + 38 ang 2 3 12 0 122.96787684 -0.00620802 + 39 ang 2 3 14 0 76.13025957 0.00050901 + 40 ang 4 3 12 0 118.51193086 0.00062236 + 41 ang 4 3 14 0 109.37420587 0.01883175 + 42 ang 12 3 14 0 86.43428956 -0.01838380 + 43 ang 3 4 6 0 111.83011797 -0.00443929 + 44 ang 3 4 5 0 111.73435132 -0.00357014 + 45 ang 3 4 7 0 109.80912994 0.00224932 + 46 ang 6 4 5 0 108.14582707 0.00027682 + 47 ang 6 4 7 0 107.06462576 0.00599976 + 48 ang 5 4 7 0 108.07333149 -0.00000263 + 49 ang 1 8 16 0 62.80082089 0.06030887 + 50 ang 9 8 16 0 118.31243994 -0.05209411 + 51 ang 3 12 13 0 118.35026093 0.00371811 + 52 ang 14 13 12 0 75.84670536 -0.02857977 + 53 ang 13 14 2 0 95.10533847 0.03416304 + 54 ang 13 14 3 0 78.01957619 0.04597961 + 55 ang 15 16 18 0 119.19227630 0.00765338 + 56 ang 15 16 17 0 119.85543689 0.00342379 + 57 ang 15 16 1 0 93.13839416 -0.05622101 + 58 ang 15 16 8 0 72.63050912 0.02173978 + 59 ang 15 16 2 0 88.18661020 -0.09720499 + 60 ang 18 16 17 0 119.22696177 0.00146535 + 61 ang 18 16 1 0 95.14779425 0.01702786 + 62 ang 18 16 8 0 87.87777090 -0.03110539 + 63 ang 18 16 2 0 117.93147645 -0.00638688 + 64 ang 17 16 1 0 94.83348009 -0.01779370 + 65 ang 17 16 8 0 122.26604101 -0.04358465 + 66 ang 17 16 2 0 76.93253224 0.04892855 + 67 ang 8 16 2 0 45.86398340 -0.03522095 + 68 dih 8 1 2 3 183.57755510 -0.03598199 + 69 dih 8 1 2 11 8.93585637 -0.04884241 + 70 dih 8 1 2 14 -76.60688284 -0.01139308 + 71 dih 8 1 2 16 96.77668541 -0.05775116 + 72 dih 10 1 2 3 -6.73634111 0.05551618 + 73 dih 10 1 2 11 178.62196016 0.04265576 + 74 dih 10 1 2 14 93.07922096 0.08010509 + 75 dih 10 1 2 16 266.46278920 0.03374701 + 76 dih 16 1 2 3 86.80086969 0.02176917 + 77 dih 16 1 2 11 -87.84082904 0.00890875 + 78 dih 16 1 2 14 186.61643176 0.04635809 + 79 dih 1 2 3 4 14.50337754 0.00272857 + 80 dih 1 2 3 12 195.58053916 0.00359905 + 81 dih 1 2 3 14 119.26105233 0.02404412 + 82 dih 11 2 3 4 189.44747844 0.01479127 + 83 dih 11 2 3 12 10.52464006 0.01566175 + 84 dih 11 2 3 14 -65.79484676 0.03610682 + 85 dih 14 2 3 4 255.24232520 -0.02131555 + 86 dih 14 2 3 12 76.31948682 -0.02044507 + 87 dih 16 2 3 4 71.04234112 0.04474002 + 88 dih 16 2 3 12 252.11950274 0.04561050 + 89 dih 16 2 3 14 175.80001591 0.06605557 + 90 dih 2 3 4 6 49.40960131 0.02258623 + 91 dih 2 3 4 5 170.79949122 0.01714901 + 92 dih 2 3 4 7 -69.29483660 0.01636968 + 93 dih 12 3 4 6 228.38116205 0.02157793 + 94 dih 12 3 4 5 -10.22894804 0.01614072 + 95 dih 12 3 4 7 109.67672415 0.01536139 + 96 dih 14 3 4 6 -34.95757718 0.01090361 + 97 dih 14 3 4 5 86.43231273 0.00546639 + 98 dih 14 3 4 7 206.33798492 0.00468706 + 99 dih 2 1 8 16 254.82937827 0.04296483 + 100 dih 10 1 8 16 84.55509889 -0.04314540 + 101 dih 2 3 12 13 -80.58317076 0.02466045 + 102 dih 4 3 12 13 100.49399324 0.02541196 + 103 dih 14 3 12 13 -9.65149451 0.01399825 + 104 dih 12 13 14 2 12.16033224 0.00341614 + 105 dih 12 13 14 3 -3.99990975 0.00653341 + 106 dih 1 2 14 13 190.75825257 -0.03162985 + 107 dih 1 2 14 3 233.91556003 -0.00831022 + 108 dih 3 2 14 13 -43.15730747 -0.02331963 + 109 dih 11 2 14 13 75.54951987 -0.01315307 + 110 dih 11 2 14 3 118.70682734 0.01016657 + 111 dih 3 12 13 14 13.26241985 -0.01244621 + 112 dih 2 3 14 13 135.85632225 -0.01049463 + 113 dih 4 3 14 13 251.60090681 -0.00617534 + 114 dih 4 3 14 2 115.74458456 0.00431929 + 115 dih 12 3 14 13 10.61757182 -0.00814848 + 116 dih 12 3 14 2 234.76124957 0.00234615 + 117 dih 2 1 16 15 78.45427742 -0.15394939 + 118 dih 2 1 16 18 198.14990422 -0.15301122 + 119 dih 2 1 16 17 -41.87553994 -0.15236052 + 120 dih 2 1 16 8 122.15744526 -0.00662077 + 121 dih 8 1 16 15 -43.70316784 -0.14732862 + 122 dih 8 1 16 18 75.99245896 -0.14639045 + 123 dih 8 1 16 17 195.96701480 -0.14573974 + 124 dih 8 1 16 2 237.84255474 0.00662077 + 125 dih 10 1 16 15 200.25023908 -0.15620161 + 126 dih 10 1 16 18 -40.05413412 -0.15526344 + 127 dih 10 1 16 17 79.92042172 -0.15461274 + 128 dih 10 1 16 8 243.95340692 -0.00887299 + 129 dih 10 1 16 2 121.79596166 -0.00225222 + 130 dih 1 8 16 15 133.70984314 -0.15624649 + 131 dih 1 8 16 18 255.24273651 -0.14501845 + 132 dih 1 8 16 17 18.91490393 -0.16758149 + 133 dih 1 8 16 2 28.79971979 -0.00292446 + 134 dih 9 8 16 15 -47.97695677 -0.11378096 + 135 dih 9 8 16 18 73.55593660 -0.10255293 + 136 dih 9 8 16 17 197.22810402 -0.12511597 + 137 dih 9 8 16 1 178.31320009 0.04246552 + 138 dih 9 8 16 2 207.11291988 0.03954106 + 139 dih 1 2 16 15 258.17722766 -0.12940418 + 140 dih 1 2 16 18 20.55793268 -0.17724924 + 141 dih 1 2 16 17 136.93536495 -0.14691991 + 142 dih 1 2 16 8 -34.49463215 -0.00104461 + 143 dih 3 2 16 15 136.79589817 -0.13252324 + 144 dih 3 2 16 18 259.17660318 -0.18036830 + 145 dih 3 2 16 17 15.55403546 -0.15003897 + 146 dih 3 2 16 1 238.61867050 -0.00311906 + 147 dih 3 2 16 8 204.12403835 -0.00416367 + 148 dih 11 2 16 15 13.93879250 -0.11922906 + 149 dih 11 2 16 18 136.31949752 -0.16707413 + 150 dih 11 2 16 17 252.69692979 -0.13674479 + 151 dih 11 2 16 1 115.76156484 0.01017511 + 152 dih 11 2 16 8 81.26693269 0.00913051 + +---------------------------------------------------------------------- +Geometry Convergence after Step 46 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48364831 Hartree +energy change -0.00005367 0.00018000 T +constrained gradient max 0.01332051 0.00100000 F +constrained gradient rms 0.00348188 0.00066667 F +gradient max 0.01332051 +gradient rms 0.00348188 +cart. step max 0.04015598 0.01000000 F +cart. step rms 0.01181301 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89466900 -0.57873294 0.01486054 + 2 C 1.64807349 -0.79738799 0.52760598 + 3 C 0.95181906 0.05469390 1.48918132 + 4 C 1.50791233 1.50228165 1.74969646 + 5 F 0.66727229 2.23002101 2.50571232 + 6 F 1.72623542 2.18143720 0.57972140 + 7 F 2.71800625 1.42788195 2.40638563 + 8 C 3.44963588 -1.43248571 -0.98316306 + 9 N 3.91004311 -2.10306699 -1.82232132 + 10 H 3.44330330 0.33778540 0.21251819 + 11 H 1.11378679 -1.71374363 0.29080629 + 12 O -0.03420469 -0.31333085 2.11368489 + 13 I -3.00121737 -0.24452552 0.58717864 + 14 I -1.20254031 0.06187201 -1.43526242 + 15 H 4.35345971 -2.68212183 1.38434107 + 16 C 4.50866786 -1.68367311 1.77430794 + 17 H 3.94927738 -1.35026962 2.64011606 + 18 H 5.38470105 -1.12499668 1.46407262 + +Total System Charge 0.00000 + + *** GOStep47 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000077 0.002352 0.001241 + 2 C 0.000697 0.001676 -0.000245 + 3 C -0.001375 0.000020 -0.001638 + 4 C -0.000856 0.000169 -0.000410 + 5 F -0.000016 0.000182 -0.000174 + 6 F 0.000474 -0.000316 0.000125 + 7 F 0.000205 -0.000006 -0.000019 + 8 C -0.006731 0.007016 0.011307 + 9 N 0.007144 -0.009065 -0.012225 + 10 H 0.000118 -0.000018 0.000213 + 11 H -0.000662 0.000460 -0.000234 + 12 O -0.001832 -0.000215 -0.001288 + 13 I 0.002083 -0.000255 0.001084 + 14 I 0.001870 -0.001193 0.002616 + 15 H -0.000026 0.000172 -0.000468 + 16 C -0.001301 -0.001457 -0.000275 + 17 H 0.000260 -0.000050 0.000205 + 18 H -0.000128 0.000527 0.000185 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23835E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23835 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36554688 -0.00371865 + 2 bnd 2 3 0 0 1.46131479 0.00570137 + 3 bnd 3 4 0 0 1.57245609 0.00211870 + 4 bnd 4 6 0 0 1.37031342 -0.00051112 + 5 bnd 4 5 0 0 1.34455950 -0.00020198 + 6 bnd 4 7 0 0 1.37880501 -0.00301142 + 7 bnd 1 8 0 0 1.42580965 0.00416333 + 8 bnd 8 9 0 0 1.16869186 -0.02933715 + 9 bnd 1 10 0 0 1.08631212 0.00055629 + 10 bnd 2 11 0 0 1.08685051 0.00030612 + 11 bnd 3 12 0 0 1.22380136 -0.00495673 + 12 bnd 13 14 0 0 2.72385507 0.00339307 + 13 bnd 15 16 0 0 1.08308059 -0.00027228 + 14 bnd 16 18 0 0 1.08434287 -0.00060400 + 15 bnd 16 17 0 0 1.08337403 -0.00011756 + 16 bnd 2 14 0 0 3.56611542 0.15302693 + 17 bnd 12 13 0 0 3.33738217 0.33833113 + 18 bnd 3 14 0 0 3.63231153 0.16297743 + 19 bnd 1 16 0 0 2.63088203 0.33431767 + 20 bnd 8 16 0 0 2.96450504 0.19673975 + 21 bnd 2 16 0 0 3.24388150 0.27112690 + 22 ang 2 1 8 0 121.48495472 -0.00001688 + 23 ang 2 1 10 0 121.85849886 0.00236889 + 24 ang 2 1 16 0 103.98565910 -0.01455228 + 25 ang 8 1 10 0 115.84746324 0.00432879 + 26 ang 8 1 16 0 88.73073434 -0.04043448 + 27 ang 10 1 16 0 85.57374718 -0.02118532 + 28 ang 1 2 3 0 126.06238721 0.00274684 + 29 ang 1 2 11 0 120.13000945 -0.00101936 + 30 ang 1 2 14 0 118.97784119 0.01468769 + 31 ang 1 2 16 0 51.90483390 0.03436966 + 32 ang 3 2 11 0 113.62616937 -0.00056080 + 33 ang 3 2 14 0 80.84130897 0.00821276 + 34 ang 3 2 16 0 109.06124366 -0.00081450 + 35 ang 11 2 14 0 71.95701265 -0.03558150 + 36 ang 11 2 16 0 106.67152255 -0.02293921 + 37 ang 2 3 4 0 118.50978870 0.00594423 + 38 ang 2 3 12 0 122.97835306 -0.00662256 + 39 ang 2 3 14 0 75.75662790 0.00111273 + 40 ang 4 3 12 0 118.50490581 0.00069666 + 41 ang 4 3 14 0 109.95726464 0.01669549 + 42 ang 12 3 14 0 86.19122055 -0.01819404 + 43 ang 3 4 6 0 111.78686512 -0.00451494 + 44 ang 3 4 5 0 111.73514464 -0.00363450 + 45 ang 3 4 7 0 109.85284818 0.00236029 + 46 ang 6 4 5 0 108.14552257 0.00028615 + 47 ang 6 4 7 0 107.07110390 0.00599906 + 48 ang 5 4 7 0 108.06654789 0.00002281 + 49 ang 1 8 16 0 62.52882887 0.06012202 + 50 ang 9 8 16 0 118.58972743 -0.05192560 + 51 ang 3 12 13 0 118.46900797 0.00412624 + 52 ang 14 13 12 0 75.81060357 -0.02882767 + 53 ang 13 14 2 0 95.28236853 0.03351835 + 54 ang 13 14 3 0 78.09079038 0.04620103 + 55 ang 15 16 18 0 119.19096821 0.00790589 + 56 ang 15 16 17 0 119.83156250 0.00372058 + 57 ang 15 16 1 0 93.35172160 -0.05709986 + 58 ang 15 16 8 0 72.06183471 0.02098795 + 59 ang 15 16 2 0 89.26205307 -0.09808013 + 60 ang 18 16 17 0 119.15931036 0.00103986 + 61 ang 18 16 1 0 95.04302130 0.01640179 + 62 ang 18 16 8 0 88.78698634 -0.03187774 + 63 ang 18 16 2 0 117.49755078 -0.00704460 + 64 ang 17 16 1 0 95.07433325 -0.01684095 + 65 ang 17 16 8 0 122.19704974 -0.04245705 + 66 ang 17 16 2 0 76.56924578 0.05000798 + 67 ang 8 16 2 0 45.92006219 -0.03505164 + 68 dih 8 1 2 3 183.92603237 -0.03522945 + 69 dih 8 1 2 11 9.14564662 -0.04902399 + 70 dih 8 1 2 14 -75.80871060 -0.01128612 + 71 dih 8 1 2 16 97.22504136 -0.05740546 + 72 dih 10 1 2 3 -6.80410670 0.05633520 + 73 dih 10 1 2 11 178.41550754 0.04254066 + 74 dih 10 1 2 14 93.46115032 0.08027852 + 75 dih 10 1 2 16 266.49490228 0.03415918 + 76 dih 16 1 2 3 86.70099101 0.02217601 + 77 dih 16 1 2 11 -88.07939474 0.00838147 + 78 dih 16 1 2 14 186.96624804 0.04611934 + 79 dih 1 2 3 4 14.07777572 0.00475296 + 80 dih 1 2 3 12 195.05232477 0.00421170 + 81 dih 1 2 3 14 119.31744686 0.02390787 + 82 dih 11 2 3 4 189.15111880 0.01770211 + 83 dih 11 2 3 12 10.12566786 0.01716085 + 84 dih 11 2 3 14 -65.60921006 0.03685702 + 85 dih 14 2 3 4 254.76032886 -0.01915492 + 86 dih 14 2 3 12 75.73487791 -0.01969618 + 87 dih 16 2 3 4 70.30625710 0.04653198 + 88 dih 16 2 3 12 251.28080615 0.04599073 + 89 dih 16 2 3 14 175.54592824 0.06568690 + 90 dih 2 3 4 6 49.87172157 0.02031710 + 91 dih 2 3 4 5 171.23103347 0.01479066 + 92 dih 2 3 4 7 -68.84211761 0.01407513 + 93 dih 12 3 4 6 228.94142495 0.02064257 + 94 dih 12 3 4 5 -9.69926315 0.01511612 + 95 dih 12 3 4 7 110.22758577 0.01440059 + 96 dih 14 3 4 6 -34.35215813 0.00899397 + 97 dih 14 3 4 5 87.00715377 0.00346753 + 98 dih 14 3 4 7 206.93400268 0.00275199 + 99 dih 2 1 8 16 254.34154654 0.04231724 + 100 dih 10 1 8 16 84.46179076 -0.04384763 + 101 dih 2 3 12 13 -80.25333477 0.02610934 + 102 dih 4 3 12 13 100.72116917 0.02544690 + 103 dih 14 3 12 13 -9.95639640 0.01636166 + 104 dih 12 13 14 2 11.84643954 0.00540762 + 105 dih 12 13 14 3 -4.11895709 0.00754575 + 106 dih 1 2 14 13 191.02108930 -0.03450936 + 107 dih 1 2 14 3 233.67876331 -0.00820086 + 108 dih 3 2 14 13 -42.65767401 -0.02630850 + 109 dih 11 2 14 13 75.99224340 -0.01588521 + 110 dih 11 2 14 3 118.64991741 0.01042329 + 111 dih 3 12 13 14 13.72688559 -0.01563795 + 112 dih 2 3 14 13 136.40301250 -0.01365082 + 113 dih 4 3 14 13 251.98051504 -0.00865337 + 114 dih 4 3 14 2 115.57750255 0.00499745 + 115 dih 12 3 14 13 10.97158801 -0.01075920 + 116 dih 12 3 14 2 234.56857552 0.00289162 + 117 dih 2 1 16 15 80.65087454 -0.15414217 + 118 dih 2 1 16 18 200.36180998 -0.15314896 + 119 dih 2 1 16 17 -39.71137109 -0.15285117 + 120 dih 2 1 16 8 122.19778448 -0.00654059 + 121 dih 8 1 16 15 -41.54690994 -0.14760158 + 122 dih 8 1 16 18 78.16402551 -0.14660837 + 123 dih 8 1 16 17 198.09084443 -0.14631058 + 124 dih 8 1 16 2 237.80221552 0.00654059 + 125 dih 10 1 16 15 202.40640547 -0.15657937 + 126 dih 10 1 16 18 -37.88265909 -0.15558617 + 127 dih 10 1 16 17 82.04415983 -0.15528837 + 128 dih 10 1 16 8 243.95331540 -0.00897779 + 129 dih 10 1 16 2 121.75553093 -0.00243720 + 130 dih 1 8 16 15 135.89879024 -0.15691848 + 131 dih 1 8 16 18 257.20498086 -0.14493899 + 132 dih 1 8 16 17 21.43936759 -0.16830119 + 133 dih 1 8 16 2 28.76229641 -0.00308005 + 134 dih 9 8 16 15 -45.68102424 -0.11471747 + 135 dih 9 8 16 18 75.62516638 -0.10273798 + 136 dih 9 8 16 17 199.85955311 -0.12610018 + 137 dih 9 8 16 1 178.42018552 0.04220101 + 138 dih 9 8 16 2 207.18248193 0.03912097 + 139 dih 1 2 16 15 260.10044724 -0.12927327 + 140 dih 1 2 16 18 23.00069219 -0.17739042 + 141 dih 1 2 16 17 139.13257592 -0.14701745 + 142 dih 1 2 16 8 -34.50060743 -0.00115034 + 143 dih 3 2 16 15 138.73376594 -0.13225308 + 144 dih 3 2 16 18 261.63401090 -0.18037022 + 145 dih 3 2 16 17 17.76589463 -0.14999726 + 146 dih 3 2 16 1 238.63331871 -0.00297980 + 147 dih 3 2 16 8 204.13271128 -0.00413014 + 148 dih 11 2 16 15 15.63412142 -0.11943519 + 149 dih 11 2 16 18 138.53436638 -0.16755234 + 150 dih 11 2 16 17 254.66625011 -0.13717937 + 151 dih 11 2 16 1 115.53367419 0.00983808 + 152 dih 11 2 16 8 81.03306676 0.00868774 + +---------------------------------------------------------------------- +Geometry Convergence after Step 47 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48370042 Hartree +energy change -0.00005211 0.00018000 T +constrained gradient max 0.01224902 0.00100000 F +constrained gradient rms 0.00318899 0.00066667 F +gradient max 0.01224902 +gradient rms 0.00318899 +cart. step max 0.03963598 0.01000000 F +cart. step rms 0.01195722 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.89209012 -0.58467080 0.01899381 + 2 C 1.64509540 -0.79944114 0.53412305 + 3 C 0.95083918 0.05669672 1.49309113 + 4 C 1.51549558 1.50052882 1.75629233 + 5 F 0.68151298 2.23017428 2.51775821 + 6 F 1.73216900 2.18188221 0.58716261 + 7 F 2.72785056 1.41862459 2.40788223 + 8 C 3.44052351 -1.43980592 -0.98159802 + 9 N 3.89357541 -2.11278408 -1.82218062 + 10 H 3.44170134 0.33220955 0.21176837 + 11 H 1.10865487 -1.71504201 0.29939013 + 12 O -0.04091061 -0.30440341 2.11273017 + 13 I -3.01021035 -0.22808108 0.56788754 + 14 I -1.19915122 0.03886545 -1.44940058 + 15 H 4.38913772 -2.67038872 1.36192053 + 16 C 4.51062586 -1.67403394 1.76890682 + 17 H 3.93642493 -1.37333158 2.63703439 + 18 H 5.37347627 -1.08536070 1.47768045 + +Total System Charge 0.00000 + + *** GOStep48 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000045 0.002256 0.001076 + 2 C 0.000526 0.001703 -0.000278 + 3 C -0.001344 0.000055 -0.001644 + 4 C -0.000773 0.000171 -0.000381 + 5 F -0.000020 0.000154 -0.000168 + 6 F 0.000424 -0.000290 0.000104 + 7 F 0.000187 -0.000003 -0.000003 + 8 C -0.005838 0.006197 0.010041 + 9 N 0.006273 -0.008156 -0.010969 + 10 H 0.000158 -0.000057 0.000257 + 11 H -0.000627 0.000441 -0.000233 + 12 O -0.001721 -0.000215 -0.001196 + 13 I 0.001927 -0.000252 0.001017 + 14 I 0.001814 -0.001165 0.002565 + 15 H -0.000059 0.000138 -0.000492 + 16 C -0.001083 -0.001459 -0.000162 + 17 H 0.000256 -0.000088 0.000253 + 18 H -0.000148 0.000570 0.000213 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24027E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24027 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36619189 -0.00370147 + 2 bnd 2 3 0 0 1.46102139 0.00602596 + 3 bnd 3 4 0 0 1.57250210 0.00212522 + 4 bnd 4 6 0 0 1.37042114 -0.00053947 + 5 bnd 4 5 0 0 1.34452213 -0.00023389 + 6 bnd 4 7 0 0 1.37879741 -0.00301599 + 7 bnd 1 8 0 0 1.42590998 0.00449189 + 8 bnd 8 9 0 0 1.16821861 -0.02956727 + 9 bnd 1 10 0 0 1.08623391 0.00056373 + 10 bnd 2 11 0 0 1.08682701 0.00029721 + 11 bnd 3 12 0 0 1.22389277 -0.00495121 + 12 bnd 13 14 0 0 2.72408644 0.00331181 + 13 bnd 15 16 0 0 1.08310667 -0.00007247 + 14 bnd 16 18 0 0 1.08437070 -0.00049989 + 15 bnd 16 17 0 0 1.08340855 -0.00002766 + 16 bnd 2 14 0 0 3.56747288 0.15253207 + 17 bnd 12 13 0 0 3.34800011 0.33652645 + 18 bnd 3 14 0 0 3.64431532 0.15993249 + 19 bnd 1 16 0 0 2.62079483 0.33674680 + 20 bnd 8 16 0 0 2.96061796 0.19758412 + 21 bnd 2 16 0 0 3.24050434 0.27199623 + 22 ang 2 1 8 0 121.42441649 0.00022546 + 23 ang 2 1 10 0 121.84419836 0.00239677 + 24 ang 2 1 16 0 104.27571226 -0.01518693 + 25 ang 8 1 10 0 115.85765756 0.00426661 + 26 ang 8 1 16 0 88.95333573 -0.04101816 + 27 ang 10 1 16 0 85.40447331 -0.02234606 + 28 ang 1 2 3 0 126.09276806 0.00235312 + 29 ang 1 2 11 0 120.10063977 -0.00071875 + 30 ang 1 2 14 0 118.75908857 0.01657995 + 31 ang 1 2 16 0 51.60864143 0.03501776 + 32 ang 3 2 11 0 113.63345707 -0.00055426 + 33 ang 3 2 14 0 81.27985615 0.00724028 + 34 ang 3 2 16 0 109.16238921 -0.00228839 + 35 ang 11 2 14 0 71.60045791 -0.03571679 + 36 ang 11 2 16 0 106.94146610 -0.02285935 + 37 ang 2 3 4 0 118.50714792 0.00610646 + 38 ang 2 3 12 0 122.98868081 -0.00691385 + 39 ang 2 3 14 0 75.37493796 0.00193285 + 40 ang 4 3 12 0 118.49826465 0.00082108 + 41 ang 4 3 14 0 110.57780538 0.01548128 + 42 ang 12 3 14 0 85.94491861 -0.01781085 + 43 ang 3 4 6 0 111.74547632 -0.00457179 + 44 ang 3 4 5 0 111.73641750 -0.00386115 + 45 ang 3 4 7 0 109.89464156 0.00251048 + 46 ang 6 4 5 0 108.14473939 0.00032036 + 47 ang 6 4 7 0 107.07826353 0.00614227 + 48 ang 5 4 7 0 108.05907486 -0.00000736 + 49 ang 1 8 16 0 62.26027868 0.06074304 + 50 ang 9 8 16 0 118.86367776 -0.05235413 + 51 ang 3 12 13 0 118.57632247 0.00402991 + 52 ang 14 13 12 0 75.77700654 -0.02899994 + 53 ang 13 14 2 0 95.46764967 0.03329531 + 54 ang 13 14 3 0 78.15746501 0.04628298 + 55 ang 15 16 18 0 119.19119735 0.00837761 + 56 ang 15 16 17 0 119.79949503 0.00373514 + 57 ang 15 16 1 0 93.56625578 -0.05803014 + 58 ang 15 16 8 0 71.52715684 0.02010073 + 59 ang 15 16 2 0 90.33851700 -0.09883831 + 60 ang 18 16 17 0 119.09446866 0.00072445 + 61 ang 18 16 1 0 94.95882557 0.01577929 + 62 ang 18 16 8 0 89.72221100 -0.03226226 + 63 ang 18 16 2 0 117.05111133 -0.00766693 + 64 ang 17 16 1 0 95.29863541 -0.01606611 + 65 ang 17 16 8 0 122.06648280 -0.04171391 + 66 ang 17 16 2 0 76.21694474 0.05062435 + 67 ang 8 16 2 0 45.97455601 -0.03506195 + 68 dih 8 1 2 3 184.26131351 -0.03761576 + 69 dih 8 1 2 11 9.36024205 -0.05038610 + 70 dih 8 1 2 14 -75.01423834 -0.01381228 + 71 dih 8 1 2 16 97.66463533 -0.05845738 + 72 dih 10 1 2 3 -6.88401876 0.05679020 + 73 dih 10 1 2 11 178.21490978 0.04401986 + 74 dih 10 1 2 14 93.84042939 0.08059368 + 75 dih 10 1 2 16 266.51930306 0.03594858 + 76 dih 16 1 2 3 86.59667817 0.02084162 + 77 dih 16 1 2 11 -88.30439329 0.00807128 + 78 dih 16 1 2 14 187.32112633 0.04464510 + 79 dih 1 2 3 4 13.61499019 0.00737250 + 80 dih 1 2 3 12 194.51332623 0.00695738 + 81 dih 1 2 3 14 119.37693367 0.02555508 + 82 dih 11 2 3 4 188.80050893 0.01937550 + 83 dih 11 2 3 12 9.69884497 0.01896038 + 84 dih 11 2 3 14 -65.43754759 0.03755807 + 85 dih 14 2 3 4 254.23805651 -0.01818257 + 86 dih 14 2 3 12 75.13639255 -0.01859769 + 87 dih 16 2 3 4 69.53940913 0.04901593 + 88 dih 16 2 3 12 250.43774517 0.04860081 + 89 dih 16 2 3 14 175.30135262 0.06719850 + 90 dih 2 3 4 6 50.37401904 0.02042040 + 91 dih 2 3 4 5 171.70383913 0.01473218 + 92 dih 2 3 4 7 -68.34994675 0.01393463 + 93 dih 12 3 4 6 229.51662847 0.02061511 + 94 dih 12 3 4 5 -9.15355144 0.01492689 + 95 dih 12 3 4 7 110.79266268 0.01412934 + 96 dih 14 3 4 6 -33.71362342 0.00876146 + 97 dih 14 3 4 5 87.61619667 0.00307324 + 98 dih 14 3 4 7 207.56241079 0.00227569 + 99 dih 2 1 8 16 253.86760906 0.04342294 + 100 dih 10 1 8 16 84.38146848 -0.04542142 + 101 dih 2 3 12 13 -79.95284816 0.02563168 + 102 dih 4 3 12 13 100.94541225 0.02509399 + 103 dih 14 3 12 13 -10.30555755 0.01716816 + 104 dih 12 13 14 2 11.49294525 0.00625221 + 105 dih 12 13 14 3 -4.25607174 0.00788085 + 106 dih 1 2 14 13 191.34467064 -0.03501569 + 107 dih 1 2 14 3 233.44014755 -0.00739054 + 108 dih 3 2 14 13 -42.09547691 -0.02762516 + 109 dih 11 2 14 13 76.48838246 -0.01677916 + 110 dih 11 2 14 3 118.58385937 0.01084599 + 111 dih 3 12 13 14 14.25758254 -0.01678063 + 112 dih 2 3 14 13 137.01314696 -0.01504257 + 113 dih 4 3 14 13 252.41080371 -0.00963797 + 114 dih 4 3 14 2 115.39765675 0.00540460 + 115 dih 12 3 14 13 11.37830867 -0.01166059 + 116 dih 12 3 14 2 234.36516171 0.00338198 + 117 dih 2 1 16 15 82.83452891 -0.15384986 + 118 dih 2 1 16 18 202.56464910 -0.15258721 + 119 dih 2 1 16 17 -37.55309508 -0.15255873 + 120 dih 2 1 16 8 122.23731535 -0.00639809 + 121 dih 8 1 16 15 -39.40278644 -0.14745177 + 122 dih 8 1 16 18 80.32733375 -0.14618912 + 123 dih 8 1 16 17 200.20958957 -0.14616064 + 124 dih 8 1 16 2 237.76268465 0.00639809 + 125 dih 10 1 16 15 204.55169484 -0.15651259 + 126 dih 10 1 16 18 -35.71818498 -0.15524994 + 127 dih 10 1 16 17 84.16407084 -0.15522146 + 128 dih 10 1 16 8 243.95448128 -0.00906082 + 129 dih 10 1 16 2 121.71716593 -0.00266273 + 130 dih 1 8 16 15 138.09049471 -0.15718833 + 131 dih 1 8 16 18 259.14458589 -0.14430544 + 132 dih 1 8 16 17 23.94799647 -0.16816208 + 133 dih 1 8 16 2 28.72723886 -0.00314084 + 134 dih 9 8 16 15 -43.36738134 -0.11460607 + 135 dih 9 8 16 18 77.68670985 -0.10172318 + 136 dih 9 8 16 17 202.49012043 -0.12557982 + 137 dih 9 8 16 1 178.54212396 0.04258226 + 138 dih 9 8 16 2 207.26936282 0.03944142 + 139 dih 1 2 16 15 262.00738371 -0.12865956 + 140 dih 1 2 16 18 25.41988890 -0.17672098 + 141 dih 1 2 16 17 141.32620626 -0.14644934 + 142 dih 1 2 16 8 -34.50478330 -0.00104980 + 143 dih 3 2 16 15 140.65186646 -0.13201723 + 144 dih 3 2 16 18 264.06437165 -0.18007865 + 145 dih 3 2 16 17 19.97068901 -0.14980702 + 146 dih 3 2 16 1 238.64448275 -0.00335768 + 147 dih 3 2 16 8 204.13969945 -0.00440747 + 148 dih 11 2 16 15 17.31873785 -0.11857971 + 149 dih 11 2 16 18 140.73124304 -0.16664113 + 150 dih 11 2 16 17 256.63756039 -0.13636949 + 151 dih 11 2 16 1 115.31135413 0.01007985 + 152 dih 11 2 16 8 80.80657084 0.00903005 + +---------------------------------------------------------------------- +Geometry Convergence after Step 48 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48375238 Hartree +energy change -0.00005196 0.00018000 T +constrained gradient max 0.01099491 0.00100000 F +constrained gradient rms 0.00285444 0.00066667 F +gradient max 0.01099491 +gradient rms 0.00285444 +cart. step max 0.03893152 0.01000000 F +cart. step rms 0.01218822 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88940905 -0.59078455 0.02357446 + 2 C 1.64210128 -0.80157054 0.54145187 + 3 C 0.94969118 0.05883438 1.49739016 + 4 C 1.52304785 1.49875271 1.76347446 + 5 F 0.69556510 2.23051603 2.52992657 + 6 F 1.73887977 2.18223923 0.59530206 + 7 F 2.73727431 1.40906223 2.41052601 + 8 C 3.43064024 -1.44733295 -0.97990765 + 9 N 3.87589249 -2.12271674 -1.82210749 + 10 H 3.43978506 0.32670152 0.21075607 + 11 H 1.10359239 -1.71653321 0.30907969 + 12 O -0.04809915 -0.29502836 2.11167271 + 13 I -3.01897485 -0.21105242 0.54672818 + 14 I -1.19488321 0.01454833 -1.46419108 + 15 H 4.42501786 -2.65714284 1.33948554 + 16 C 4.51297649 -1.66410551 1.76285601 + 17 H 3.92532942 -1.39631992 2.63278539 + 18 H 5.36165525 -1.04642918 1.49063958 + +Total System Charge 0.00000 + + *** GOStep49 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000015 0.002161 0.000943 + 2 C 0.000333 0.001770 -0.000281 + 3 C -0.001330 0.000053 -0.001652 + 4 C -0.000712 0.000171 -0.000353 + 5 F -0.000036 0.000144 -0.000153 + 6 F 0.000378 -0.000273 0.000097 + 7 F 0.000168 0.000003 0.000016 + 8 C -0.005032 0.005410 0.008809 + 9 N 0.005463 -0.007298 -0.009777 + 10 H 0.000189 -0.000089 0.000302 + 11 H -0.000584 0.000417 -0.000228 + 12 O -0.001577 -0.000212 -0.001133 + 13 I 0.001774 -0.000243 0.000959 + 14 I 0.001759 -0.001139 0.002526 + 15 H -0.000076 0.000147 -0.000499 + 16 C -0.000808 -0.001503 -0.000092 + 17 H 0.000237 -0.000115 0.000307 + 18 H -0.000159 0.000597 0.000208 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24046E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24046 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36689591 -0.00353034 + 2 bnd 2 3 0 0 1.46066642 0.00602073 + 3 bnd 3 4 0 0 1.57254683 0.00210990 + 4 bnd 4 6 0 0 1.37053420 -0.00061148 + 5 bnd 4 5 0 0 1.34449027 -0.00019629 + 6 bnd 4 7 0 0 1.37879150 -0.00297071 + 7 bnd 1 8 0 0 1.42603741 0.00522588 + 8 bnd 8 9 0 0 1.16777284 -0.02951583 + 9 bnd 1 10 0 0 1.08615441 0.00059267 + 10 bnd 2 11 0 0 1.08680511 0.00028756 + 11 bnd 3 12 0 0 1.22398834 -0.00506340 + 12 bnd 13 14 0 0 2.72433520 0.00332337 + 13 bnd 15 16 0 0 1.08309852 -0.00002088 + 14 bnd 16 18 0 0 1.08438068 -0.00035554 + 15 bnd 16 17 0 0 1.08342758 0.00017834 + 16 bnd 2 14 0 0 3.56891226 0.15101321 + 17 bnd 12 13 0 0 3.35889948 0.33295801 + 18 bnd 3 14 0 0 3.65679150 0.15562729 + 19 bnd 1 16 0 0 2.61018954 0.33672291 + 20 bnd 8 16 0 0 2.95655113 0.19704500 + 21 bnd 2 16 0 0 3.23693051 0.27237281 + 22 ang 2 1 8 0 121.35314051 0.00011371 + 23 ang 2 1 10 0 121.82698273 0.00243741 + 24 ang 2 1 16 0 104.57950821 -0.01504473 + 25 ang 8 1 10 0 115.86969970 0.00443454 + 26 ang 8 1 16 0 89.18817153 -0.04135445 + 27 ang 10 1 16 0 85.25790691 -0.02326417 + 28 ang 1 2 3 0 126.13442343 0.00278419 + 29 ang 1 2 11 0 120.06382138 -0.00077964 + 30 ang 1 2 14 0 118.50201206 0.01695504 + 31 ang 1 2 16 0 51.29831598 0.03488418 + 32 ang 3 2 11 0 113.63800980 -0.00087277 + 33 ang 3 2 14 0 81.73608545 0.00616953 + 34 ang 3 2 16 0 109.29574084 -0.00187332 + 35 ang 11 2 14 0 71.24520212 -0.03560957 + 36 ang 11 2 16 0 107.20596356 -0.02253576 + 37 ang 2 3 4 0 118.50730686 0.00665013 + 38 ang 2 3 12 0 122.99634503 -0.00744376 + 39 ang 2 3 14 0 74.97974196 0.00282939 + 40 ang 4 3 12 0 118.49143426 0.00082800 + 41 ang 4 3 14 0 111.22021285 0.01359509 + 42 ang 12 3 14 0 85.69147535 -0.01747393 + 43 ang 3 4 6 0 111.70549617 -0.00457927 + 44 ang 3 4 5 0 111.74176117 -0.00388384 + 45 ang 3 4 7 0 109.93351303 0.00252304 + 46 ang 6 4 5 0 108.14321625 0.00034440 + 47 ang 6 4 7 0 107.08283176 0.00611175 + 48 ang 5 4 7 0 108.05209120 0.00001781 + 49 ang 1 8 16 0 61.97721551 0.06089184 + 50 ang 9 8 16 0 119.14798536 -0.05258803 + 51 ang 3 12 13 0 118.68341870 0.00401373 + 52 ang 14 13 12 0 75.74524757 -0.02920943 + 53 ang 13 14 2 0 95.65226528 0.03307465 + 54 ang 13 14 3 0 78.22142499 0.04619509 + 55 ang 15 16 18 0 119.18821086 0.00872376 + 56 ang 15 16 17 0 119.76379281 0.00375996 + 57 ang 15 16 1 0 93.78615011 -0.05896557 + 58 ang 15 16 8 0 71.02655507 0.01936443 + 59 ang 15 16 2 0 91.42039527 -0.09991294 + 60 ang 18 16 17 0 119.03068659 0.00053583 + 61 ang 18 16 1 0 94.89377956 0.01516145 + 62 ang 18 16 8 0 90.67975272 -0.03304137 + 63 ang 18 16 2 0 116.59148637 -0.00830355 + 64 ang 17 16 1 0 95.51018654 -0.01534305 + 65 ang 17 16 8 0 121.88381912 -0.04082194 + 66 ang 17 16 2 0 75.88066803 0.05151577 + 67 ang 8 16 2 0 46.03108660 -0.03494358 + 68 dih 8 1 2 3 184.64435516 -0.03775685 + 69 dih 8 1 2 11 9.60339659 -0.05111925 + 70 dih 8 1 2 14 -74.17217880 -0.01487969 + 71 dih 8 1 2 16 98.12479628 -0.05878940 + 72 dih 10 1 2 3 -6.97190804 0.05798161 + 73 dih 10 1 2 11 177.98713339 0.04461920 + 74 dih 10 1 2 14 94.21155800 0.08085877 + 75 dih 10 1 2 16 266.50853308 0.03694906 + 76 dih 16 1 2 3 86.51955888 0.02103255 + 77 dih 16 1 2 11 -88.52139969 0.00767014 + 78 dih 16 1 2 14 187.70302492 0.04390971 + 79 dih 1 2 3 4 13.10273941 0.00887290 + 80 dih 1 2 3 12 193.92217320 0.00788015 + 81 dih 1 2 3 14 119.40644006 0.02532112 + 82 dih 11 2 3 4 188.41839473 0.02144402 + 83 dih 11 2 3 12 9.23782852 0.02045126 + 84 dih 11 2 3 14 -65.27790463 0.03789223 + 85 dih 14 2 3 4 253.69629936 -0.01644821 + 86 dih 14 2 3 12 74.51573314 -0.01744097 + 87 dih 16 2 3 4 68.72525109 0.05060708 + 88 dih 16 2 3 12 249.54468488 0.04961432 + 89 dih 16 2 3 14 175.02895173 0.06705529 + 90 dih 2 3 4 6 50.87187723 0.01800974 + 91 dih 2 3 4 5 172.17517006 0.01233081 + 92 dih 2 3 4 7 -67.85792289 0.01155856 + 93 dih 12 3 4 6 230.08991066 0.01874115 + 94 dih 12 3 4 5 -8.60679651 0.01306223 + 95 dih 12 3 4 7 111.36011054 0.01228997 + 96 dih 14 3 4 6 -33.07299577 0.00620863 + 97 dih 14 3 4 5 88.23029706 0.00052970 + 98 dih 14 3 4 7 208.19720411 -0.00024255 + 99 dih 2 1 8 16 253.37167864 0.04346714 + 100 dih 10 1 8 16 84.33231916 -0.04662710 + 101 dih 2 3 12 13 -79.64154726 0.02430489 + 102 dih 4 3 12 13 101.17776328 0.02317913 + 103 dih 14 3 12 13 -10.66781910 0.01722300 + 104 dih 12 13 14 2 11.12257761 0.00665038 + 105 dih 12 13 14 3 -4.39787233 0.00790213 + 106 dih 1 2 14 13 191.68483769 -0.03579623 + 107 dih 1 2 14 3 233.18866431 -0.00737546 + 108 dih 3 2 14 13 -41.50382662 -0.02842077 + 109 dih 11 2 14 13 76.99881994 -0.01756775 + 110 dih 11 2 14 3 118.50264656 0.01085302 + 111 dih 3 12 13 14 14.81167042 -0.01697118 + 112 dih 2 3 14 13 137.65197050 -0.01592572 + 113 dih 4 3 14 13 252.86024662 -0.00965398 + 114 dih 4 3 14 2 115.20827612 0.00627174 + 115 dih 12 3 14 13 11.80207886 -0.01180925 + 116 dih 12 3 14 2 234.15010836 0.00411647 + 117 dih 2 1 16 15 85.00887986 -0.15442553 + 118 dih 2 1 16 18 204.75786366 -0.15302083 + 119 dih 2 1 16 17 -35.40249178 -0.15314089 + 120 dih 2 1 16 8 122.27555085 -0.00656003 + 121 dih 8 1 16 15 -37.26667099 -0.14786550 + 122 dih 8 1 16 18 82.48231281 -0.14646080 + 123 dih 8 1 16 17 202.32195737 -0.14658085 + 124 dih 8 1 16 2 237.72444915 0.00656003 + 125 dih 10 1 16 15 206.69041982 -0.15720180 + 126 dih 10 1 16 18 -33.56059638 -0.15579711 + 127 dih 10 1 16 17 86.27904818 -0.15591716 + 128 dih 10 1 16 8 243.95709081 -0.00933631 + 129 dih 10 1 16 2 121.68153996 -0.00277627 + 130 dih 1 8 16 15 140.28890933 -0.15801196 + 131 dih 1 8 16 18 261.06306925 -0.14428075 + 132 dih 1 8 16 17 26.43817209 -0.16869501 + 133 dih 1 8 16 2 28.69211330 -0.00315939 + 134 dih 9 8 16 15 -41.05061799 -0.11523469 + 135 dih 9 8 16 18 79.72354193 -0.10150347 + 136 dih 9 8 16 17 205.09864477 -0.12591773 + 137 dih 9 8 16 1 178.66047268 0.04277727 + 138 dih 9 8 16 2 207.35258598 0.03961788 + 139 dih 1 2 16 15 263.90081741 -0.12886909 + 140 dih 1 2 16 18 27.81485757 -0.17720623 + 141 dih 1 2 16 17 143.51568016 -0.14672203 + 142 dih 1 2 16 8 -34.51095057 -0.00127615 + 143 dih 3 2 16 15 142.56415510 -0.13250560 + 144 dih 3 2 16 18 266.47819526 -0.18084274 + 145 dih 3 2 16 17 22.17901786 -0.15035855 + 146 dih 3 2 16 1 238.66333769 -0.00363652 + 147 dih 3 2 16 8 204.15238712 -0.00491267 + 148 dih 11 2 16 15 18.98139042 -0.11905758 + 149 dih 11 2 16 18 142.89543057 -0.16739472 + 150 dih 11 2 16 17 258.59625317 -0.13691052 + 151 dih 11 2 16 1 115.08057301 0.00981151 + 152 dih 11 2 16 8 80.56962244 0.00853536 + +---------------------------------------------------------------------- +Geometry Convergence after Step 49 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48379889 Hartree +energy change -0.00004652 0.00018000 T +constrained gradient max 0.00979918 0.00100000 F +constrained gradient rms 0.00254013 0.00066667 F +gradient max 0.00979918 +gradient rms 0.00254013 +cart. step max 0.03800750 0.01000000 F +cart. step rms 0.01231123 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88659095 -0.59675262 0.02811007 + 2 C 1.63900492 -0.80359224 0.54881325 + 3 C 0.94856999 0.06117774 1.50169643 + 4 C 1.53102621 1.49691414 1.77088018 + 5 F 0.71062061 2.23059400 2.54302006 + 6 F 1.74553854 2.18297166 0.60382597 + 7 F 2.74737445 1.39895561 2.41269539 + 8 C 3.42055719 -1.45472023 -0.97817289 + 9 N 3.85797617 -2.13249204 -1.82191015 + 10 H 3.43751439 0.32149152 0.20938455 + 11 H 1.09855270 -1.71804013 0.31903424 + 12 O -0.05528734 -0.28522370 2.11055625 + 13 I -3.02788248 -0.19436565 0.52450981 + 14 I -1.19088384 -0.01091757 -1.47927020 + 15 H 4.46055405 -2.64253040 1.31753858 + 16 C 4.51515602 -1.65404645 1.75683763 + 17 H 3.91500312 -1.41936372 2.62776826 + 18 H 5.34891491 -1.00842167 1.50412511 + +Total System Charge 0.00000 + + *** GOStep50 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000020 0.002037 0.000802 + 2 C 0.000126 0.001825 -0.000322 + 3 C -0.001289 0.000085 -0.001678 + 4 C -0.000624 0.000162 -0.000322 + 5 F -0.000044 0.000127 -0.000145 + 6 F 0.000328 -0.000248 0.000084 + 7 F 0.000153 -0.000010 0.000026 + 8 C -0.004234 0.004604 0.007541 + 9 N 0.004634 -0.006379 -0.008512 + 10 H 0.000218 -0.000122 0.000342 + 11 H -0.000527 0.000378 -0.000217 + 12 O -0.001485 -0.000230 -0.001041 + 13 I 0.001629 -0.000231 0.000892 + 14 I 0.001703 -0.001116 0.002496 + 15 H -0.000115 0.000191 -0.000487 + 16 C -0.000560 -0.001527 0.000001 + 17 H 0.000271 -0.000143 0.000328 + 18 H -0.000202 0.000597 0.000213 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23892E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23892 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36762031 -0.00327114 + 2 bnd 2 3 0 0 1.46031293 0.00604755 + 3 bnd 3 4 0 0 1.57259472 0.00201704 + 4 bnd 4 6 0 0 1.37065896 -0.00066464 + 5 bnd 4 5 0 0 1.34445212 -0.00019274 + 6 bnd 4 7 0 0 1.37877688 -0.00290118 + 7 bnd 1 8 0 0 1.42612543 0.00576873 + 8 bnd 8 9 0 0 1.16730568 -0.02951682 + 9 bnd 1 10 0 0 1.08607061 0.00060494 + 10 bnd 2 11 0 0 1.08678514 0.00028688 + 11 bnd 3 12 0 0 1.22410529 -0.00491531 + 12 bnd 13 14 0 0 2.72458281 0.00317441 + 13 bnd 15 16 0 0 1.08308150 -0.00011269 + 14 bnd 16 18 0 0 1.08436565 -0.00034708 + 15 bnd 16 17 0 0 1.08341112 0.00019221 + 16 bnd 2 14 0 0 3.57067585 0.14789697 + 17 bnd 12 13 0 0 3.37047776 0.32538944 + 18 bnd 3 14 0 0 3.66996219 0.14860127 + 19 bnd 1 16 0 0 2.59972949 0.33422360 + 20 bnd 8 16 0 0 2.95265306 0.19526704 + 21 bnd 2 16 0 0 3.23339456 0.27036400 + 22 ang 2 1 8 0 121.27981336 -0.00018120 + 23 ang 2 1 10 0 121.80721780 0.00261929 + 24 ang 2 1 16 0 104.87848733 -0.01498829 + 25 ang 8 1 10 0 115.87994089 0.00462745 + 26 ang 8 1 16 0 89.42613427 -0.04127506 + 27 ang 10 1 16 0 85.12930346 -0.02431045 + 28 ang 1 2 3 0 126.16969239 0.00294766 + 29 ang 1 2 11 0 120.02685817 -0.00078653 + 30 ang 1 2 14 0 118.23891967 0.01810643 + 31 ang 1 2 16 0 50.99289586 0.03463583 + 32 ang 3 2 11 0 113.64807568 -0.00106965 + 33 ang 3 2 14 0 82.20946669 0.00463309 + 34 ang 3 2 16 0 109.42249664 -0.00200827 + 35 ang 11 2 14 0 70.88776321 -0.03489718 + 36 ang 11 2 16 0 107.45936819 -0.02242547 + 37 ang 2 3 4 0 118.50421679 0.00675059 + 38 ang 2 3 12 0 123.00492202 -0.00783131 + 39 ang 2 3 14 0 74.57214181 0.00405211 + 40 ang 4 3 12 0 118.48672637 0.00109066 + 41 ang 4 3 14 0 111.89387839 0.01229993 + 42 ang 12 3 14 0 85.43323728 -0.01698750 + 43 ang 3 4 6 0 111.66578661 -0.00440985 + 44 ang 3 4 5 0 111.74727180 -0.00395969 + 45 ang 3 4 7 0 109.97203786 0.00226685 + 46 ang 6 4 5 0 108.14120913 0.00034675 + 47 ang 6 4 7 0 107.08824978 0.00618596 + 48 ang 5 4 7 0 108.04463865 0.00011164 + 49 ang 1 8 16 0 61.69406308 0.06052817 + 50 ang 9 8 16 0 119.43361645 -0.05205493 + 51 ang 3 12 13 0 118.78858003 0.00404563 + 52 ang 14 13 12 0 75.71500565 -0.02925545 + 53 ang 13 14 2 0 95.83621558 0.03260315 + 54 ang 13 14 3 0 78.28766359 0.04576973 + 55 ang 15 16 18 0 119.18481915 0.00913518 + 56 ang 15 16 17 0 119.72401759 0.00380736 + 57 ang 15 16 1 0 94.00718280 -0.05993469 + 58 ang 15 16 8 0 70.56229704 0.01902086 + 59 ang 15 16 2 0 92.50289006 -0.10154294 + 60 ang 18 16 17 0 118.96654132 0.00016934 + 61 ang 18 16 1 0 94.85000812 0.01452926 + 62 ang 18 16 8 0 91.66036472 -0.03428254 + 63 ang 18 16 2 0 116.12097484 -0.00878112 + 64 ang 17 16 1 0 95.70702311 -0.01416279 + 65 ang 17 16 8 0 121.64420026 -0.03942229 + 66 ang 17 16 2 0 75.55900588 0.05320058 + 67 ang 8 16 2 0 46.08552644 -0.03460423 + 68 dih 8 1 2 3 185.02659218 -0.03816543 + 69 dih 8 1 2 11 9.85720190 -0.05103731 + 70 dih 8 1 2 14 -73.31701636 -0.01642645 + 71 dih 8 1 2 16 98.58523418 -0.05871246 + 72 dih 10 1 2 3 -7.07858358 0.05867491 + 73 dih 10 1 2 11 177.75202615 0.04580303 + 74 dih 10 1 2 14 94.57780788 0.08041389 + 75 dih 10 1 2 16 266.48005843 0.03812788 + 76 dih 16 1 2 3 86.44135799 0.02054703 + 77 dih 16 1 2 11 -88.72803228 0.00767515 + 78 dih 16 1 2 14 188.09774945 0.04228601 + 79 dih 1 2 3 4 12.56511497 0.01010995 + 80 dih 1 2 3 12 193.31683426 0.00979092 + 81 dih 1 2 3 14 119.44227279 0.02571006 + 82 dih 11 2 3 4 187.99999783 0.02222784 + 83 dih 11 2 3 12 8.75171712 0.02190881 + 84 dih 11 2 3 14 -65.12284436 0.03782794 + 85 dih 14 2 3 4 253.12284219 -0.01560010 + 86 dih 14 2 3 12 73.87456147 -0.01591913 + 87 dih 16 2 3 4 67.88774311 0.05144759 + 88 dih 16 2 3 12 248.63946240 0.05112856 + 89 dih 16 2 3 14 174.76490093 0.06704769 + 90 dih 2 3 4 6 51.41383992 0.01657811 + 91 dih 2 3 4 5 172.69031591 0.01096875 + 92 dih 2 3 4 7 -67.32276313 0.01009798 + 93 dih 12 3 4 6 230.69659310 0.01665094 + 94 dih 12 3 4 5 -8.02693091 0.01104158 + 95 dih 12 3 4 7 111.95999005 0.01017080 + 96 dih 14 3 4 6 -32.38539097 0.00403049 + 97 dih 14 3 4 5 88.89108502 -0.00157887 + 98 dih 14 3 4 7 208.87800598 -0.00244965 + 99 dih 2 1 8 16 252.88014380 0.04335854 + 100 dih 10 1 8 16 84.30483232 -0.04777499 + 101 dih 2 3 12 13 -79.30246486 0.02257433 + 102 dih 4 3 12 13 101.44912986 0.02212349 + 103 dih 14 3 12 13 -11.02467884 0.01734342 + 104 dih 12 13 14 2 10.74711951 0.00718719 + 105 dih 12 13 14 3 -4.53686851 0.00794054 + 106 dih 1 2 14 13 192.04006135 -0.03607638 + 107 dih 1 2 14 3 232.93852755 -0.00687331 + 108 dih 3 2 14 13 -40.89846619 -0.02920308 + 109 dih 11 2 14 13 77.51828464 -0.01827615 + 110 dih 11 2 14 3 118.41675084 0.01092692 + 111 dih 3 12 13 14 15.36459685 -0.01732977 + 112 dih 2 3 14 13 138.30413419 -0.01690013 + 113 dih 4 3 14 13 253.30545016 -0.01020807 + 114 dih 4 3 14 2 115.00131597 0.00669206 + 115 dih 12 3 14 13 12.22405982 -0.01211929 + 116 dih 12 3 14 2 233.91992563 0.00478084 + 117 dih 2 1 16 15 87.17384730 -0.15618318 + 118 dih 2 1 16 18 206.94414272 -0.15457704 + 119 dih 2 1 16 17 -33.25810055 -0.15495458 + 120 dih 2 1 16 8 122.31650756 -0.00684571 + 121 dih 8 1 16 15 -35.14266026 -0.14933746 + 122 dih 8 1 16 18 84.62763517 -0.14773133 + 123 dih 8 1 16 17 204.42539189 -0.14810887 + 124 dih 8 1 16 2 237.68349244 0.00684571 + 125 dih 10 1 16 15 208.82079938 -0.15895860 + 126 dih 10 1 16 18 -31.40890520 -0.15735246 + 127 dih 10 1 16 17 88.38885153 -0.15773000 + 128 dih 10 1 16 8 243.96345963 -0.00962113 + 129 dih 10 1 16 2 121.64695208 -0.00277542 + 130 dih 1 8 16 15 142.48907349 -0.15983289 + 131 dih 1 8 16 18 262.95919371 -0.14516001 + 132 dih 1 8 16 17 28.90224745 -0.17054293 + 133 dih 1 8 16 2 28.65712712 -0.00300756 + 134 dih 9 8 16 15 -38.73278598 -0.11629962 + 135 dih 9 8 16 18 81.73733424 -0.10162674 + 136 dih 9 8 16 17 207.68038798 -0.12700965 + 137 dih 9 8 16 1 178.77814053 0.04353327 + 138 dih 9 8 16 2 207.43526765 0.04052571 + 139 dih 1 2 16 15 265.78354657 -0.13015739 + 140 dih 1 2 16 18 30.18925625 -0.17899999 + 141 dih 1 2 16 17 145.70202221 -0.14800585 + 142 dih 1 2 16 8 -34.51346232 -0.00153073 + 143 dih 3 2 16 15 144.46981960 -0.13407658 + 144 dih 3 2 16 18 268.87552928 -0.18291918 + 145 dih 3 2 16 17 24.38829524 -0.15192504 + 146 dih 3 2 16 1 238.68627303 -0.00391919 + 147 dih 3 2 16 8 204.17281071 -0.00544992 + 148 dih 11 2 16 15 20.63769658 -0.12039838 + 149 dih 11 2 16 18 145.04340626 -0.16924098 + 150 dih 11 2 16 17 260.55617222 -0.13824684 + 151 dih 11 2 16 1 114.85415001 0.00975901 + 152 dih 11 2 16 8 80.34068769 0.00822828 + +---------------------------------------------------------------------- +Geometry Convergence after Step 50 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48384677 Hartree +energy change -0.00004787 0.00018000 T +constrained gradient max 0.00853271 0.00100000 F +constrained gradient rms 0.00221750 0.00066667 F +gradient max 0.00853271 +gradient rms 0.00221750 +cart. step max 0.03643445 0.01000000 F +cart. step rms 0.01240732 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88355771 -0.60251703 0.03259542 + 2 C 1.63585194 -0.80538336 0.55646484 + 3 C 0.94758017 0.06386672 1.50629147 + 4 C 1.53913320 1.49536096 1.77859579 + 5 F 0.72606525 2.23071834 2.55681037 + 6 F 1.75184931 2.18418581 0.61268819 + 7 F 2.75777149 1.38921065 2.41467590 + 8 C 3.41010669 -1.46199071 -0.97643031 + 9 N 3.83974455 -2.14209180 -1.82160696 + 10 H 3.43489389 0.31659058 0.20762609 + 11 H 1.09343350 -1.71933118 0.32943714 + 12 O -0.06236029 -0.27487292 2.10955994 + 13 I -3.03741334 -0.17809775 0.50072264 + 14 I -1.18726898 -0.03752928 -1.49478637 + 15 H 4.49609773 -2.62708392 1.29589531 + 16 C 4.51779783 -1.64442662 1.75084278 + 17 H 3.90606779 -1.44298302 2.62201807 + 18 H 5.33599209 -0.97198722 1.51804225 + +Total System Charge 0.00000 + + *** GOStep51 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000082 0.001893 0.000677 + 2 C -0.000155 0.001898 -0.000336 + 3 C -0.001223 0.000075 -0.001673 + 4 C -0.000561 0.000150 -0.000280 + 5 F -0.000042 0.000120 -0.000136 + 6 F 0.000277 -0.000215 0.000075 + 7 F 0.000137 -0.000016 0.000033 + 8 C -0.003436 0.003726 0.006168 + 9 N 0.003795 -0.005379 -0.007158 + 10 H 0.000224 -0.000149 0.000366 + 11 H -0.000459 0.000335 -0.000217 + 12 O -0.001355 -0.000227 -0.000995 + 13 I 0.001483 -0.000228 0.000820 + 14 I 0.001630 -0.001072 0.002456 + 15 H -0.000135 0.000225 -0.000477 + 16 C -0.000266 -0.001498 0.000092 + 17 H 0.000290 -0.000172 0.000336 + 18 H -0.000286 0.000535 0.000248 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23906E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23906 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36834338 -0.00296918 + 2 bnd 2 3 0 0 1.45996040 0.00607692 + 3 bnd 3 4 0 0 1.57266029 0.00200558 + 4 bnd 4 6 0 0 1.37079114 -0.00071067 + 5 bnd 4 5 0 0 1.34441359 -0.00019336 + 6 bnd 4 7 0 0 1.37874765 -0.00287663 + 7 bnd 1 8 0 0 1.42621238 0.00628556 + 8 bnd 8 9 0 0 1.16681179 -0.02998739 + 9 bnd 1 10 0 0 1.08598624 0.00058055 + 10 bnd 2 11 0 0 1.08676582 0.00029210 + 11 bnd 3 12 0 0 1.22419652 -0.00499211 + 12 bnd 13 14 0 0 2.72485776 0.00308905 + 13 bnd 15 16 0 0 1.08308054 -0.00020067 + 14 bnd 16 18 0 0 1.08434897 -0.00059606 + 15 bnd 16 17 0 0 1.08339261 0.00020769 + 16 bnd 2 14 0 0 3.57312792 0.14653318 + 17 bnd 12 13 0 0 3.38358738 0.32183954 + 18 bnd 3 14 0 0 3.68433579 0.14372843 + 19 bnd 1 16 0 0 2.59011396 0.33414793 + 20 bnd 8 16 0 0 2.94928483 0.19544015 + 21 bnd 2 16 0 0 3.23050218 0.27077772 + 22 ang 2 1 8 0 121.20902561 -0.00041680 + 23 ang 2 1 10 0 121.78234043 0.00268942 + 24 ang 2 1 16 0 105.17158022 -0.01484091 + 25 ang 8 1 10 0 115.88826337 0.00483873 + 26 ang 8 1 16 0 89.65496330 -0.04126461 + 27 ang 10 1 16 0 85.02084511 -0.02498536 + 28 ang 1 2 3 0 126.20480639 0.00295785 + 29 ang 1 2 11 0 119.98756908 -0.00084785 + 30 ang 1 2 14 0 117.95612314 0.02003642 + 31 ang 1 2 16 0 50.69850890 0.03447698 + 32 ang 3 2 11 0 113.66098030 -0.00111302 + 33 ang 3 2 14 0 82.70719526 0.00329997 + 34 ang 3 2 16 0 109.55258950 -0.00257198 + 35 ang 11 2 14 0 70.51562230 -0.03463717 + 36 ang 11 2 16 0 107.70234043 -0.02253225 + 37 ang 2 3 4 0 118.50716296 0.00706812 + 38 ang 2 3 12 0 123.00928500 -0.00841840 + 39 ang 2 3 14 0 74.14802469 0.00519590 + 40 ang 4 3 12 0 118.48025682 0.00136121 + 41 ang 4 3 14 0 112.58440043 0.01079117 + 42 ang 12 3 14 0 85.16755227 -0.01683173 + 43 ang 3 4 6 0 111.62290408 -0.00437483 + 44 ang 3 4 5 0 111.75369002 -0.00382149 + 45 ang 3 4 7 0 110.01518978 0.00212558 + 46 ang 6 4 5 0 108.13918007 0.00024262 + 47 ang 6 4 7 0 107.09291857 0.00619387 + 48 ang 5 4 7 0 108.03547004 0.00017345 + 49 ang 1 8 16 0 61.42619255 0.06042966 + 50 ang 9 8 16 0 119.70085056 -0.05199199 + 51 ang 3 12 13 0 118.89120605 0.00449028 + 52 ang 14 13 12 0 75.68111470 -0.02967012 + 53 ang 13 14 2 0 96.02507791 0.03217013 + 54 ang 13 14 3 0 78.36523964 0.04596683 + 55 ang 15 16 18 0 119.18098853 0.00951080 + 56 ang 15 16 17 0 119.67990606 0.00388370 + 57 ang 15 16 1 0 94.22476631 -0.06103482 + 58 ang 15 16 8 0 70.13333711 0.01807490 + 59 ang 15 16 2 0 93.58157208 -0.10272465 + 60 ang 18 16 17 0 118.90652251 -0.00015720 + 61 ang 18 16 1 0 94.83028670 0.01404947 + 62 ang 18 16 8 0 92.66538146 -0.03477988 + 63 ang 18 16 2 0 115.63884100 -0.00925540 + 64 ang 17 16 1 0 95.87634630 -0.01315342 + 65 ang 17 16 8 0 121.33336580 -0.03833617 + 66 ang 17 16 2 0 75.24325735 0.05431099 + 67 ang 8 16 2 0 46.13114037 -0.03457282 + 68 dih 8 1 2 3 185.40851643 -0.03902248 + 69 dih 8 1 2 11 10.10135380 -0.05077018 + 70 dih 8 1 2 14 -72.44550251 -0.01764802 + 71 dih 8 1 2 16 99.03190222 -0.05864985 + 72 dih 10 1 2 3 -7.19070199 0.05845486 + 73 dih 10 1 2 11 177.50213538 0.04670716 + 74 dih 10 1 2 14 94.95527907 0.07982931 + 75 dih 10 1 2 16 266.43268380 0.03882748 + 76 dih 16 1 2 3 86.37661421 0.01962737 + 77 dih 16 1 2 11 -88.93054841 0.00787967 + 78 dih 16 1 2 14 188.52259528 0.04100183 + 79 dih 1 2 3 4 12.01138356 0.01274031 + 80 dih 1 2 3 12 192.68250415 0.01238615 + 81 dih 1 2 3 14 119.47431161 0.02718746 + 82 dih 11 2 3 4 187.57423627 0.02379818 + 83 dih 11 2 3 12 8.24535686 0.02344402 + 84 dih 11 2 3 14 -64.96283568 0.03824533 + 85 dih 14 2 3 4 252.53707195 -0.01444715 + 86 dih 14 2 3 12 73.20819254 -0.01480131 + 87 dih 16 2 3 4 67.04971890 0.05352082 + 88 dih 16 2 3 12 247.72083949 0.05316666 + 89 dih 16 2 3 14 174.51264695 0.06796797 + 90 dih 2 3 4 6 51.97852771 0.01569194 + 91 dih 2 3 4 5 173.22657895 0.01007327 + 92 dih 2 3 4 7 -66.76491528 0.00927408 + 93 dih 12 3 4 6 231.33825405 0.01577676 + 94 dih 12 3 4 5 -7.41369470 0.01015808 + 95 dih 12 3 4 7 112.59481106 0.00935889 + 96 dih 14 3 4 6 -31.66280198 0.00255998 + 97 dih 14 3 4 5 89.58524926 -0.00305869 + 98 dih 14 3 4 7 209.59375503 -0.00385788 + 99 dih 2 1 8 16 252.40118887 0.04318404 + 100 dih 10 1 8 16 84.29542405 -0.04854426 + 101 dih 2 3 12 13 -78.92732955 0.02255606 + 102 dih 4 3 12 13 101.74361997 0.02206903 + 103 dih 14 3 12 13 -11.37354770 0.01889201 + 104 dih 12 13 14 2 10.36685743 0.00872920 + 105 dih 12 13 14 3 -4.67174893 0.00860657 + 106 dih 1 2 14 13 192.39827314 -0.03799485 + 107 dih 1 2 14 3 232.68183688 -0.00634821 + 108 dih 3 2 14 13 -40.28356374 -0.03164664 + 109 dih 11 2 14 13 78.04024782 -0.02037408 + 110 dih 11 2 14 3 118.32381156 0.01127256 + 111 dih 3 12 13 14 15.91526432 -0.01949500 + 112 dih 2 3 14 13 138.96741390 -0.01947152 + 113 dih 4 3 14 13 253.75375747 -0.01213219 + 114 dih 4 3 14 2 114.78634357 0.00733933 + 115 dih 12 3 14 13 12.64434033 -0.01390558 + 116 dih 12 3 14 2 233.67692644 0.00556594 + 117 dih 2 1 16 15 89.33066988 -0.15659853 + 118 dih 2 1 16 18 209.12468643 -0.15483117 + 119 dih 2 1 16 17 -31.11551572 -0.15543502 + 120 dih 2 1 16 8 122.36090041 -0.00707988 + 121 dih 8 1 16 15 -33.03023053 -0.14951865 + 122 dih 8 1 16 18 86.76378602 -0.14775130 + 123 dih 8 1 16 17 206.52358387 -0.14835514 + 124 dih 8 1 16 2 237.63909959 0.00707988 + 125 dih 10 1 16 15 210.94217278 -0.15941346 + 126 dih 10 1 16 18 -29.26381067 -0.15764610 + 127 dih 10 1 16 17 90.49598718 -0.15824994 + 128 dih 10 1 16 8 243.97240331 -0.00989481 + 129 dih 10 1 16 2 121.61150290 -0.00281493 + 130 dih 1 8 16 15 144.69004827 -0.16050094 + 131 dih 1 8 16 18 264.83328600 -0.14497238 + 132 dih 1 8 16 17 31.33683145 -0.17088221 + 133 dih 1 8 16 2 28.61939296 -0.00292871 + 134 dih 9 8 16 15 -36.42440829 -0.11669280 + 135 dih 9 8 16 18 83.71882944 -0.10116424 + 136 dih 9 8 16 17 210.22237488 -0.12707406 + 137 dih 9 8 16 1 178.88554344 0.04380814 + 138 dih 9 8 16 2 207.50493640 0.04087944 + 139 dih 1 2 16 15 267.66006054 -0.13015118 + 140 dih 1 2 16 18 32.54420436 -0.17928165 + 141 dih 1 2 16 17 147.88749613 -0.14807803 + 142 dih 1 2 16 8 -34.51259389 -0.00171999 + 143 dih 3 2 16 15 146.37311862 -0.13441857 + 144 dih 3 2 16 18 271.25726245 -0.18354904 + 145 dih 3 2 16 17 26.60055422 -0.15234542 + 146 dih 3 2 16 1 238.71305809 -0.00426739 + 147 dih 3 2 16 8 204.20046419 -0.00598738 + 148 dih 11 2 16 15 22.28893137 -0.12038010 + 149 dih 11 2 16 18 147.17307519 -0.16951057 + 150 dih 11 2 16 17 262.51636696 -0.13830695 + 151 dih 11 2 16 1 114.62887083 0.00977108 + 152 dih 11 2 16 8 80.11627694 0.00805109 + +---------------------------------------------------------------------- +Geometry Convergence after Step 51 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48389403 Hartree +energy change -0.00004727 0.00018000 T +constrained gradient max 0.00717578 0.00100000 F +constrained gradient rms 0.00187813 0.00066667 F +gradient max 0.00717578 +gradient rms 0.00187813 +cart. step max 0.03555439 0.01000000 F +cart. step rms 0.01265790 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.88024260 -0.60824413 0.03713187 + 2 C 1.63267009 -0.80721704 0.56466220 + 3 C 0.94653668 0.06666653 1.51122371 + 4 C 1.54730844 1.49375254 1.78686200 + 5 F 0.74157516 2.23063002 2.57117707 + 6 F 1.75840113 2.18550986 0.62223105 + 7 F 2.76808744 1.37926335 2.41728963 + 8 C 3.39912581 -1.46929353 -0.97461311 + 9 N 3.82074130 -2.15185459 -1.82121607 + 10 H 3.43180926 0.31188240 0.20546121 + 11 H 1.08835028 -1.72075933 0.34066862 + 12 O -0.06964351 -0.26414242 2.10860815 + 13 I -3.04693065 -0.16076972 0.47510962 + 14 I -1.18330148 -0.06590126 -1.51092902 + 15 H 4.53165212 -2.61037777 1.27446385 + 16 C 4.52083825 -1.63462897 1.74445572 + 17 H 3.89865020 -1.46642171 2.61524927 + 18 H 5.32278743 -0.93645597 1.53160681 + +Total System Charge 0.00000 + + *** GOStep52 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000094 0.001720 0.000527 + 2 C -0.000387 0.001994 -0.000344 + 3 C -0.001128 0.000068 -0.001692 + 4 C -0.000486 0.000149 -0.000241 + 5 F -0.000043 0.000104 -0.000117 + 6 F 0.000229 -0.000182 0.000061 + 7 F 0.000120 -0.000027 0.000049 + 8 C -0.002710 0.002956 0.004905 + 9 N 0.003025 -0.004454 -0.005893 + 10 H 0.000227 -0.000179 0.000392 + 11 H -0.000385 0.000296 -0.000218 + 12 O -0.001286 -0.000226 -0.000933 + 13 I 0.001339 -0.000232 0.000759 + 14 I 0.001552 -0.001008 0.002403 + 15 H -0.000157 0.000229 -0.000452 + 16 C -0.000061 -0.001549 0.000228 + 17 H 0.000320 -0.000191 0.000321 + 18 H -0.000261 0.000532 0.000245 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23731E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23731 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36905648 -0.00264195 + 2 bnd 2 3 0 0 1.45959935 0.00602479 + 3 bnd 3 4 0 0 1.57272936 0.00193876 + 4 bnd 4 6 0 0 1.37093164 -0.00077900 + 5 bnd 4 5 0 0 1.34437520 -0.00016785 + 6 bnd 4 7 0 0 1.37871250 -0.00283114 + 7 bnd 1 8 0 0 1.42627969 0.00699249 + 8 bnd 8 9 0 0 1.16635577 -0.02964989 + 9 bnd 1 10 0 0 1.08590671 0.00054792 + 10 bnd 2 11 0 0 1.08674592 0.00026882 + 11 bnd 3 12 0 0 1.22430589 -0.00484879 + 12 bnd 13 14 0 0 2.72515378 0.00283186 + 13 bnd 15 16 0 0 1.08309511 -0.00025108 + 14 bnd 16 18 0 0 1.08437663 -0.00042515 + 15 bnd 16 17 0 0 1.08337116 0.00014872 + 16 bnd 2 14 0 0 3.57593678 0.14178625 + 17 bnd 12 13 0 0 3.39753471 0.30886857 + 18 bnd 3 14 0 0 3.69962051 0.13205326 + 19 bnd 1 16 0 0 2.58069266 0.33135030 + 20 bnd 8 16 0 0 2.94599897 0.19293347 + 21 bnd 2 16 0 0 3.22769865 0.26770934 + 22 ang 2 1 8 0 121.13881429 -0.00066699 + 23 ang 2 1 10 0 121.75433387 0.00280083 + 24 ang 2 1 16 0 105.46113751 -0.01517277 + 25 ang 8 1 10 0 115.89426532 0.00501440 + 26 ang 8 1 16 0 89.88061929 -0.04140384 + 27 ang 10 1 16 0 84.92524705 -0.02490601 + 28 ang 1 2 3 0 126.24513933 0.00326986 + 29 ang 1 2 11 0 119.94562737 -0.00101831 + 30 ang 1 2 14 0 117.63368193 0.02191558 + 31 ang 1 2 16 0 50.40882038 0.03449598 + 32 ang 3 2 11 0 113.67247785 -0.00137930 + 33 ang 3 2 14 0 83.23007682 0.00060880 + 34 ang 3 2 16 0 109.69842382 -0.00311935 + 35 ang 11 2 14 0 70.13568155 -0.03269280 + 36 ang 11 2 16 0 107.94062273 -0.02301427 + 37 ang 2 3 4 0 118.51312116 0.00755215 + 38 ang 2 3 12 0 123.01299819 -0.00932435 + 39 ang 2 3 14 0 73.70487397 0.00739693 + 40 ang 4 3 12 0 118.47132874 0.00177780 + 41 ang 4 3 14 0 113.30290607 0.00728121 + 42 ang 12 3 14 0 84.89843609 -0.01575623 + 43 ang 3 4 6 0 111.57953361 -0.00421550 + 44 ang 3 4 5 0 111.75668729 -0.00372712 + 45 ang 3 4 7 0 110.06123150 0.00181057 + 46 ang 6 4 5 0 108.13894126 0.00024604 + 47 ang 6 4 7 0 107.09825779 0.00616425 + 48 ang 5 4 7 0 108.02495603 0.00025823 + 49 ang 1 8 16 0 61.16322320 0.06018944 + 50 ang 9 8 16 0 119.96433578 -0.05187777 + 51 ang 3 12 13 0 118.98129750 0.00494212 + 52 ang 14 13 12 0 75.65116914 -0.02955314 + 53 ang 13 14 2 0 96.21740926 0.03010565 + 54 ang 13 14 3 0 78.44041906 0.04531118 + 55 ang 15 16 18 0 119.17480717 0.00995619 + 56 ang 15 16 17 0 119.62997945 0.00396827 + 57 ang 15 16 1 0 94.44865534 -0.06179638 + 58 ang 15 16 8 0 69.74818095 0.01805597 + 59 ang 15 16 2 0 94.66112412 -0.10436535 + 60 ang 18 16 17 0 118.85105735 -0.00064579 + 61 ang 18 16 1 0 94.83103542 0.01355200 + 62 ang 18 16 8 0 93.68597549 -0.03607847 + 63 ang 18 16 2 0 115.14799115 -0.00948518 + 64 ang 17 16 1 0 96.02218316 -0.01208101 + 65 ang 17 16 8 0 120.96272982 -0.03696790 + 66 ang 17 16 2 0 74.93609818 0.05600751 + 67 ang 8 16 2 0 46.17506983 -0.03404984 + 68 dih 8 1 2 3 185.80757237 -0.04041677 + 69 dih 8 1 2 11 10.33943322 -0.05066688 + 70 dih 8 1 2 14 -71.55282702 -0.02112427 + 71 dih 8 1 2 16 99.47296699 -0.05906998 + 72 dih 10 1 2 3 -7.29222032 0.05757374 + 73 dih 10 1 2 11 177.23964052 0.04732363 + 74 dih 10 1 2 14 95.34738028 0.07686624 + 75 dih 10 1 2 16 266.37317429 0.03892053 + 76 dih 16 1 2 3 86.33460539 0.01865321 + 77 dih 16 1 2 11 -89.13353377 0.00840310 + 78 dih 16 1 2 14 188.97420599 0.03794572 + 79 dih 1 2 3 4 11.40643012 0.01615479 + 80 dih 1 2 3 12 191.99708029 0.01593779 + 81 dih 1 2 3 14 119.47960105 0.02770070 + 82 dih 11 2 3 4 187.11926415 0.02580462 + 83 dih 11 2 3 12 7.70991432 0.02558762 + 84 dih 11 2 3 14 -64.80756492 0.03735053 + 85 dih 14 2 3 4 251.92682907 -0.01154591 + 86 dih 14 2 3 12 72.51747924 -0.01176291 + 87 dih 16 2 3 4 66.17578033 0.05660057 + 88 dih 16 2 3 12 246.76643050 0.05638357 + 89 dih 16 2 3 14 174.24895126 0.06814647 + 90 dih 2 3 4 6 52.55865385 0.01342515 + 91 dih 2 3 4 5 173.77785571 0.00799434 + 92 dih 2 3 4 7 -66.19399560 0.00715405 + 93 dih 12 3 4 6 231.99522301 0.01334597 + 94 dih 12 3 4 5 -6.78557513 0.00791516 + 95 dih 12 3 4 7 113.24257356 0.00707488 + 96 dih 14 3 4 6 -30.91369118 -0.00048412 + 97 dih 14 3 4 5 90.30551068 -0.00591493 + 98 dih 14 3 4 7 210.33365937 -0.00675521 + 99 dih 2 1 8 16 251.92854803 0.04366839 + 100 dih 10 1 8 16 84.29889183 -0.04854179 + 101 dih 2 3 12 13 -78.54945726 0.02307605 + 102 dih 4 3 12 13 102.04095910 0.02272392 + 103 dih 14 3 12 13 -11.74959743 0.02290869 + 104 dih 12 13 14 2 9.95458119 0.01251104 + 105 dih 12 13 14 3 -4.81751027 0.01030062 + 106 dih 1 2 14 13 192.80308299 -0.04257889 + 107 dih 1 2 14 3 232.41745534 -0.00548900 + 108 dih 3 2 14 13 -39.61437235 -0.03708989 + 109 dih 11 2 14 13 78.60153929 -0.02587771 + 110 dih 11 2 14 3 118.21591164 0.01121218 + 111 dih 3 12 13 14 16.51236880 -0.02513262 + 112 dih 2 3 14 13 139.68496884 -0.02555534 + 113 dih 4 3 14 13 254.24192746 -0.01705321 + 114 dih 4 3 14 2 114.55695862 0.00850213 + 115 dih 12 3 14 13 13.10196621 -0.01853571 + 116 dih 12 3 14 2 233.41699737 0.00701963 + 117 dih 2 1 16 15 91.47259633 -0.15875640 + 118 dih 2 1 16 18 211.29198691 -0.15670724 + 119 dih 2 1 16 17 -28.98165095 -0.15769367 + 120 dih 2 1 16 8 122.40865515 -0.00736212 + 121 dih 8 1 16 15 -30.93605882 -0.15139428 + 122 dih 8 1 16 18 88.88333177 -0.14934512 + 123 dih 8 1 16 17 208.60969390 -0.15033155 + 124 dih 8 1 16 2 237.59134485 0.00736212 + 125 dih 10 1 16 15 213.04831113 -0.16146750 + 126 dih 10 1 16 18 -27.13229829 -0.15941834 + 127 dih 10 1 16 17 92.59406385 -0.16040476 + 128 dih 10 1 16 8 243.98436995 -0.01007321 + 129 dih 10 1 16 2 121.57571480 -0.00271109 + 130 dih 1 8 16 15 146.88613003 -0.16261403 + 131 dih 1 8 16 18 266.68161513 -0.14619146 + 132 dih 1 8 16 17 33.73354210 -0.17325123 + 133 dih 1 8 16 2 28.58003351 -0.00272881 + 134 dih 9 8 16 15 -34.11611108 -0.11890203 + 135 dih 9 8 16 18 85.67937402 -0.10247946 + 136 dih 9 8 16 17 212.73130099 -0.12953924 + 137 dih 9 8 16 1 178.99775889 0.04371200 + 138 dih 9 8 16 2 207.57779240 0.04098319 + 139 dih 1 2 16 15 269.52131194 -0.13187536 + 140 dih 1 2 16 18 34.87225257 -0.18145436 + 141 dih 1 2 16 17 150.06593870 -0.14983674 + 142 dih 1 2 16 8 -34.50915912 -0.00197158 + 143 dih 3 2 16 15 148.26694090 -0.13684134 + 144 dih 3 2 16 18 273.61788153 -0.18642034 + 145 dih 3 2 16 17 28.81156766 -0.15480272 + 146 dih 3 2 16 1 238.74562896 -0.00496598 + 147 dih 3 2 16 8 204.23646983 -0.00693756 + 148 dih 11 2 16 15 23.92165906 -0.12200129 + 149 dih 11 2 16 18 149.27259969 -0.17158030 + 150 dih 11 2 16 17 264.46628582 -0.13996268 + 151 dih 11 2 16 1 114.40034712 0.00987406 + 152 dih 11 2 16 8 79.89118799 0.00790248 + +---------------------------------------------------------------------- +Geometry Convergence after Step 52 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48393855 Hartree +energy change -0.00004452 0.00018000 T +constrained gradient max 0.00590561 0.00100000 F +constrained gradient rms 0.00157547 0.00066667 F +gradient max 0.00590561 +gradient rms 0.00157547 +cart. step max 0.03582680 0.01000000 F +cart. step rms 0.01306816 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.87653726 -0.61368094 0.04164433 + 2 C 1.62942240 -0.80895651 0.57337639 + 3 C 0.94546458 0.06970839 1.51655420 + 4 C 1.55559663 1.49219757 1.79586019 + 5 F 0.75738496 2.23022895 2.58668054 + 6 F 1.76475472 2.18729508 0.63269255 + 7 F 2.77856700 1.36923166 2.42030809 + 8 C 3.38751056 -1.47625857 -0.97284051 + 9 N 3.80054638 -2.16138589 -1.82072781 + 10 H 3.42828163 0.30747546 0.20316240 + 11 H 1.08326019 -1.72216338 0.35259237 + 12 O -0.07709421 -0.25291675 2.10766692 + 13 I -3.05820256 -0.14124344 0.44646828 + 14 I -1.18017189 -0.09778203 -1.52825083 + 15 H 4.56747891 -2.59278162 1.25343691 + 16 C 4.52524324 -1.62503601 1.73802876 + 17 H 3.89385331 -1.48973392 2.60792029 + 18 H 5.31046744 -0.90255981 1.54486948 + +Total System Charge 0.00000 + + *** GOStep53 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000159 0.001460 0.000348 + 2 C -0.000683 0.002092 -0.000303 + 3 C -0.001035 0.000052 -0.001727 + 4 C -0.000401 0.000146 -0.000192 + 5 F -0.000035 0.000080 -0.000105 + 6 F 0.000169 -0.000139 0.000039 + 7 F 0.000108 -0.000038 0.000084 + 8 C -0.001750 0.001839 0.003123 + 9 N 0.002007 -0.003114 -0.004086 + 10 H 0.000227 -0.000216 0.000414 + 11 H -0.000294 0.000239 -0.000220 + 12 O -0.001203 -0.000212 -0.000890 + 13 I 0.001180 -0.000248 0.000692 + 14 I 0.001456 -0.000929 0.002332 + 15 H -0.000149 0.000166 -0.000449 + 16 C 0.000139 -0.001437 0.000404 + 17 H 0.000351 -0.000234 0.000280 + 18 H -0.000245 0.000493 0.000257 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23609E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23609 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36973246 -0.00211405 + 2 bnd 2 3 0 0 1.45925827 0.00590266 + 3 bnd 3 4 0 0 1.57281544 0.00195991 + 4 bnd 4 6 0 0 1.37108229 -0.00080385 + 5 bnd 4 5 0 0 1.34433218 -0.00019908 + 6 bnd 4 7 0 0 1.37866324 -0.00279066 + 7 bnd 1 8 0 0 1.42629358 0.00751573 + 8 bnd 8 9 0 0 1.16572334 -0.03126589 + 9 bnd 1 10 0 0 1.08583565 0.00045814 + 10 bnd 2 11 0 0 1.08673158 0.00026535 + 11 bnd 3 12 0 0 1.22438871 -0.00475139 + 12 bnd 13 14 0 0 2.72550980 0.00266236 + 13 bnd 15 16 0 0 1.08311803 -0.00007258 + 14 bnd 16 18 0 0 1.08437052 -0.00035993 + 15 bnd 16 17 0 0 1.08336106 -0.00002738 + 16 bnd 2 14 0 0 3.58000366 0.13941956 + 17 bnd 12 13 0 0 3.41453640 0.30257769 + 18 bnd 3 14 0 0 3.71715229 0.12445992 + 19 bnd 1 16 0 0 2.57270104 0.32934618 + 20 bnd 8 16 0 0 2.94370220 0.19227166 + 21 bnd 2 16 0 0 3.22617099 0.26750446 + 22 ang 2 1 8 0 121.06971637 -0.00094803 + 23 ang 2 1 10 0 121.72478604 0.00283668 + 24 ang 2 1 16 0 105.75132628 -0.01455093 + 25 ang 8 1 10 0 115.90066046 0.00525018 + 26 ang 8 1 16 0 90.09586131 -0.04104262 + 27 ang 10 1 16 0 84.82347941 -0.02579023 + 28 ang 1 2 3 0 126.28570349 0.00376095 + 29 ang 1 2 11 0 119.90183581 -0.00151386 + 30 ang 1 2 14 0 117.27966856 0.02436027 + 31 ang 1 2 16 0 50.13011794 0.03381253 + 32 ang 3 2 11 0 113.68705255 -0.00150441 + 33 ang 3 2 14 0 83.79873065 -0.00137689 + 34 ang 3 2 16 0 109.85808160 -0.00330319 + 35 ang 11 2 14 0 69.71104935 -0.03198532 + 36 ang 11 2 16 0 108.17307188 -0.02328265 + 37 ang 2 3 4 0 118.52482734 0.00814969 + 38 ang 2 3 12 0 123.01246217 -0.01036802 + 39 ang 2 3 14 0 73.22952507 0.00910455 + 40 ang 4 3 12 0 118.46083055 0.00220391 + 41 ang 4 3 14 0 114.08221798 0.00583631 + 42 ang 12 3 14 0 84.60641844 -0.01581782 + 43 ang 3 4 6 0 111.53307290 -0.00413090 + 44 ang 3 4 5 0 111.75602153 -0.00375529 + 45 ang 3 4 7 0 110.11356269 0.00165186 + 46 ang 6 4 5 0 108.13825415 0.00017038 + 47 ang 6 4 7 0 107.10646477 0.00641561 + 48 ang 5 4 7 0 108.01266070 0.00019180 + 49 ang 1 8 16 0 60.92290968 0.05964493 + 50 ang 9 8 16 0 120.21007567 -0.05136597 + 51 ang 3 12 13 0 119.05518791 0.00642518 + 52 ang 14 13 12 0 75.60659161 -0.03021105 + 53 ang 13 14 2 0 96.44628318 0.02870146 + 54 ang 13 14 3 0 78.53738736 0.04579026 + 55 ang 15 16 18 0 119.16722920 0.01024364 + 56 ang 15 16 17 0 119.57485817 0.00392729 + 57 ang 15 16 1 0 94.65852719 -0.06246051 + 58 ang 15 16 8 0 69.40326858 0.01761074 + 59 ang 15 16 2 0 95.71034621 -0.10527880 + 60 ang 18 16 17 0 118.80614910 -0.00103096 + 61 ang 18 16 1 0 94.85792264 0.01340945 + 62 ang 18 16 8 0 94.71268950 -0.03644745 + 63 ang 18 16 2 0 114.65414264 -0.00957955 + 64 ang 17 16 1 0 96.13473825 -0.01065079 + 65 ang 17 16 8 0 120.52278616 -0.03537776 + 66 ang 17 16 2 0 74.64181039 0.05758214 + 67 ang 8 16 2 0 46.19916971 -0.03388985 + 68 dih 8 1 2 3 186.22445538 -0.04074506 + 69 dih 8 1 2 11 10.56415984 -0.04944656 + 70 dih 8 1 2 14 -70.60591583 -0.02203615 + 71 dih 8 1 2 16 99.90250737 -0.05829856 + 72 dih 10 1 2 3 -7.35648259 0.05712896 + 73 dih 10 1 2 11 176.98322187 0.04842746 + 74 dih 10 1 2 14 95.81314620 0.07583787 + 75 dih 10 1 2 16 266.32156939 0.03957547 + 76 dih 16 1 2 3 86.32194802 0.01755350 + 77 dih 16 1 2 11 -89.33834753 0.00885200 + 78 dih 16 1 2 14 189.49157680 0.03626241 + 79 dih 1 2 3 4 10.74413771 0.01866684 + 80 dih 1 2 3 12 191.25114519 0.01899545 + 81 dih 1 2 3 14 119.48337892 0.02940420 + 82 dih 11 2 3 4 186.63644680 0.02683442 + 83 dih 11 2 3 12 7.14345428 0.02716303 + 84 dih 11 2 3 14 -64.62431199 0.03757177 + 85 dih 14 2 3 4 251.26075880 -0.01073735 + 86 dih 14 2 3 12 71.76776627 -0.01040874 + 87 dih 16 2 3 4 65.26677075 0.05814048 + 88 dih 16 2 3 12 245.77377823 0.05846909 + 89 dih 16 2 3 14 174.00601196 0.06887783 + 90 dih 2 3 4 6 53.17671620 0.01267566 + 91 dih 2 3 4 5 174.36177161 0.00718682 + 92 dih 2 3 4 7 -65.59080790 0.00614213 + 93 dih 12 3 4 6 232.69311840 0.01203910 + 94 dih 12 3 4 5 -6.12182619 0.00655026 + 95 dih 12 3 4 7 113.92559430 0.00550557 + 96 dih 14 3 4 6 -30.11652927 -0.00255923 + 97 dih 14 3 4 5 91.06852615 -0.00804807 + 98 dih 14 3 4 7 211.11594663 -0.00909276 + 99 dih 2 1 8 16 251.46173363 0.04271712 + 100 dih 10 1 8 16 84.29037216 -0.04937547 + 101 dih 2 3 12 13 -78.18058412 0.02600674 + 102 dih 4 3 12 13 102.32611606 0.02619402 + 103 dih 14 3 12 13 -12.19486885 0.02800861 + 104 dih 12 13 14 2 9.46905016 0.01692323 + 105 dih 12 13 14 3 -4.99084499 0.01249416 + 106 dih 1 2 14 13 193.30586447 -0.04895495 + 107 dih 1 2 14 3 232.13840914 -0.00522330 + 108 dih 3 2 14 13 -38.83254468 -0.04373165 + 109 dih 11 2 14 13 79.26707465 -0.03219778 + 110 dih 11 2 14 3 118.09961933 0.01153387 + 111 dih 3 12 13 14 17.22424126 -0.03204915 + 112 dih 2 3 14 13 140.52344252 -0.03257113 + 113 dih 4 3 14 13 254.82953707 -0.02303947 + 114 dih 4 3 14 2 114.30609455 0.00953166 + 115 dih 12 3 14 13 13.65312022 -0.02427341 + 116 dih 12 3 14 2 233.12967770 0.00829772 + 117 dih 2 1 16 15 93.57171904 -0.15949011 + 118 dih 2 1 16 18 213.41729569 -0.15726667 + 119 dih 2 1 16 17 -26.87963907 -0.15843183 + 120 dih 2 1 16 8 122.45851500 -0.00757830 + 121 dih 8 1 16 15 -28.88679596 -0.15191180 + 122 dih 8 1 16 18 90.95878069 -0.14968837 + 123 dih 8 1 16 17 210.66184593 -0.15085353 + 124 dih 8 1 16 2 237.54148500 0.00757830 + 125 dih 10 1 16 15 215.10817388 -0.16227933 + 126 dih 10 1 16 18 -25.04624947 -0.16005589 + 127 dih 10 1 16 17 94.65681577 -0.16122105 + 128 dih 10 1 16 8 243.99496984 -0.01036752 + 129 dih 10 1 16 2 121.53645483 -0.00278922 + 130 dih 1 8 16 15 149.04511248 -0.16341138 + 131 dih 1 8 16 18 268.47939370 -0.14642535 + 132 dih 1 8 16 17 36.05885075 -0.17393618 + 133 dih 1 8 16 2 28.53624521 -0.00266440 + 134 dih 9 8 16 15 -31.82278855 -0.11718424 + 135 dih 9 8 16 18 87.61149267 -0.10019820 + 136 dih 9 8 16 17 215.19094972 -0.12770903 + 137 dih 9 8 16 1 179.13209897 0.04622715 + 138 dih 9 8 16 2 207.66834418 0.04356275 + 139 dih 1 2 16 15 271.35237838 -0.13232199 + 140 dih 1 2 16 18 37.14217336 -0.18210131 + 141 dih 1 2 16 17 152.21362370 -0.14999918 + 142 dih 1 2 16 8 -34.50261760 -0.00218811 + 143 dih 3 2 16 15 150.14226925 -0.13800514 + 144 dih 3 2 16 18 275.93206423 -0.18778446 + 145 dih 3 2 16 17 31.00351458 -0.15568233 + 146 dih 3 2 16 1 238.78989087 -0.00568315 + 147 dih 3 2 16 8 204.28727327 -0.00787127 + 148 dih 11 2 16 15 25.52285701 -0.12280016 + 149 dih 11 2 16 18 151.31265199 -0.17257949 + 150 dih 11 2 16 17 266.38410234 -0.14047736 + 151 dih 11 2 16 1 114.17047863 0.00952182 + 152 dih 11 2 16 8 79.66786103 0.00733371 + +---------------------------------------------------------------------- +Geometry Convergence after Step 53 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48398926 Hartree +energy change -0.00005071 0.00018000 T +constrained gradient max 0.00409497 0.00100000 F +constrained gradient rms 0.00117388 0.00066667 F +gradient max 0.00409497 +gradient rms 0.00117388 +cart. step max 0.03603162 0.01000000 F +cart. step rms 0.01354486 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.87227683 -0.61894966 0.04612350 + 2 C 1.62617219 -0.81102775 0.58286380 + 3 C 0.94435361 0.07248850 1.52256363 + 4 C 1.56366363 1.49037665 1.80554071 + 5 F 0.77297005 2.22925543 2.60303128 + 6 F 1.77059225 2.18896261 0.64387945 + 7 F 2.78888669 1.35917901 2.42372349 + 8 C 3.37527649 -1.48300601 -0.97099993 + 9 N 3.77999417 -2.17043406 -1.82035805 + 10 H 3.42382847 0.30350398 0.20038679 + 11 H 1.07835119 -1.72408045 0.36564145 + 12 O -0.08463543 -0.24174876 2.10713694 + 13 I -3.07005542 -0.11732203 0.41506683 + 14 I -1.17725491 -0.13345523 -1.54649766 + 15 H 4.60351053 -2.57416051 1.23270051 + 16 C 4.53083372 -1.61542785 1.73136002 + 17 H 3.89130822 -1.51258532 2.59978277 + 18 H 5.29882830 -0.86993032 1.55749701 + +Total System Charge 0.00000 + + *** GOStep54 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000207 0.001141 0.000168 + 2 C -0.000913 0.002194 -0.000265 + 3 C -0.000896 0.000005 -0.001749 + 4 C -0.000340 0.000126 -0.000140 + 5 F -0.000036 0.000059 -0.000081 + 6 F 0.000122 -0.000095 0.000022 + 7 F 0.000103 -0.000043 0.000105 + 8 C -0.001061 0.001043 0.001772 + 9 N 0.001228 -0.002054 -0.002656 + 10 H 0.000212 -0.000235 0.000424 + 11 H -0.000201 0.000185 -0.000229 + 12 O -0.001155 -0.000174 -0.000845 + 13 I 0.000993 -0.000282 0.000642 + 14 I 0.001353 -0.000826 0.002219 + 15 H -0.000135 0.000197 -0.000397 + 16 C 0.000442 -0.001354 0.000459 + 17 H 0.000325 -0.000288 0.000288 + 18 H -0.000247 0.000401 0.000264 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23665E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23665 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37031416 -0.00170276 + 2 bnd 2 3 0 0 1.45894254 0.00573389 + 3 bnd 3 4 0 0 1.57290423 0.00198108 + 4 bnd 4 6 0 0 1.37123984 -0.00083758 + 5 bnd 4 5 0 0 1.34429513 -0.00020555 + 6 bnd 4 7 0 0 1.37859867 -0.00275126 + 7 bnd 1 8 0 0 1.42623354 0.00808584 + 8 bnd 8 9 0 0 1.16523084 -0.03160552 + 9 bnd 1 10 0 0 1.08578409 0.00036701 + 10 bnd 2 11 0 0 1.08671920 0.00025079 + 11 bnd 3 12 0 0 1.22445476 -0.00462935 + 12 bnd 13 14 0 0 2.72592908 0.00265058 + 13 bnd 15 16 0 0 1.08310274 -0.00019633 + 14 bnd 16 18 0 0 1.08434801 -0.00044068 + 15 bnd 16 17 0 0 1.08338706 0.00002252 + 16 bnd 2 14 0 0 3.58503671 0.13809198 + 17 bnd 12 13 0 0 3.43384854 0.29835361 + 18 bnd 3 14 0 0 3.73667937 0.11673822 + 19 bnd 1 16 0 0 2.56589202 0.32991981 + 20 bnd 8 16 0 0 2.94203966 0.19311376 + 21 bnd 2 16 0 0 3.22539326 0.27002844 + 22 ang 2 1 8 0 121.00584194 -0.00140769 + 23 ang 2 1 10 0 121.69293122 0.00287247 + 24 ang 2 1 16 0 106.02775208 -0.01371815 + 25 ang 8 1 10 0 115.90424454 0.00566260 + 26 ang 8 1 16 0 90.29476078 -0.04100100 + 27 ang 10 1 16 0 84.73717456 -0.02653619 + 28 ang 1 2 3 0 126.32594598 0.00424059 + 29 ang 1 2 11 0 119.86034421 -0.00201490 + 30 ang 1 2 14 0 116.86939890 0.02754378 + 31 ang 1 2 16 0 49.87183738 0.03315897 + 32 ang 3 2 11 0 113.70132998 -0.00158751 + 33 ang 3 2 14 0 84.41408359 -0.00375433 + 34 ang 3 2 16 0 110.03212950 -0.00351038 + 35 ang 11 2 14 0 69.25991916 -0.03186731 + 36 ang 11 2 16 0 108.39782113 -0.02334675 + 37 ang 2 3 4 0 118.54008854 0.00853057 + 38 ang 2 3 12 0 123.01244567 -0.01147303 + 39 ang 2 3 14 0 72.71948401 0.01124661 + 40 ang 4 3 12 0 118.44624770 0.00293119 + 41 ang 4 3 14 0 114.89785457 0.00387687 + 42 ang 12 3 14 0 84.30869989 -0.01638865 + 43 ang 3 4 6 0 111.48474725 -0.00419602 + 44 ang 3 4 5 0 111.75321851 -0.00355941 + 45 ang 3 4 7 0 110.17058157 0.00143959 + 46 ang 6 4 5 0 108.13842645 0.00021035 + 47 ang 6 4 7 0 107.11228401 0.00639072 + 48 ang 5 4 7 0 108.00118626 0.00025723 + 49 ang 1 8 16 0 60.70778785 0.05956789 + 50 ang 9 8 16 0 120.43496414 -0.05151195 + 51 ang 3 12 13 0 119.08259606 0.00898790 + 52 ang 14 13 12 0 75.56294146 -0.03150905 + 53 ang 13 14 2 0 96.70123111 0.02703841 + 54 ang 13 14 3 0 78.63224658 0.04712360 + 55 ang 15 16 18 0 119.15793680 0.01052758 + 56 ang 15 16 17 0 119.51711385 0.00378815 + 57 ang 15 16 1 0 94.86174828 -0.06362582 + 58 ang 15 16 8 0 69.10266858 0.01604344 + 59 ang 15 16 2 0 96.73329827 -0.10602119 + 60 ang 18 16 17 0 118.77333120 -0.00125573 + 61 ang 18 16 1 0 94.90481949 0.01314531 + 62 ang 18 16 8 0 95.73703381 -0.03622054 + 63 ang 18 16 2 0 114.15906044 -0.01000354 + 64 ang 17 16 1 0 96.20218705 -0.00887220 + 65 ang 17 16 8 0 120.00996552 -0.03351345 + 66 ang 17 16 2 0 74.34463736 0.05900721 + 67 ang 8 16 2 0 46.21034062 -0.03411039 + 68 dih 8 1 2 3 186.65307867 -0.04135743 + 69 dih 8 1 2 11 10.76116384 -0.04881045 + 70 dih 8 1 2 14 -69.63206451 -0.02321848 + 71 dih 8 1 2 16 100.30533218 -0.05780808 + 72 dih 10 1 2 3 -7.39130243 0.05638090 + 73 dih 10 1 2 11 176.71678273 0.04892788 + 74 dih 10 1 2 14 96.32355438 0.07451984 + 75 dih 10 1 2 16 266.26095107 0.03993024 + 76 dih 16 1 2 3 86.34774649 0.01645066 + 77 dih 16 1 2 11 -89.54416835 0.00899763 + 78 dih 16 1 2 14 190.06260331 0.03458960 + 79 dih 1 2 3 4 10.02251422 0.02216524 + 80 dih 1 2 3 12 190.43068540 0.02238652 + 81 dih 1 2 3 14 119.45528044 0.03175275 + 82 dih 11 2 3 4 186.13197236 0.02913085 + 83 dih 11 2 3 12 6.54014354 0.02935213 + 84 dih 11 2 3 14 -64.43526142 0.03871837 + 85 dih 14 2 3 4 250.56723378 -0.00958751 + 86 dih 14 2 3 12 70.97540496 -0.00936623 + 87 dih 16 2 3 4 64.33284117 0.06068892 + 88 dih 16 2 3 12 244.74101235 0.06091020 + 89 dih 16 2 3 14 173.76560739 0.07027643 + 90 dih 2 3 4 6 53.81227501 0.01181749 + 91 dih 2 3 4 5 174.96152787 0.00647666 + 92 dih 2 3 4 7 -64.96895401 0.00549793 + 93 dih 12 3 4 6 233.42300347 0.01123798 + 94 dih 12 3 4 5 -5.42774367 0.00589715 + 95 dih 12 3 4 7 114.64177445 0.00491842 + 96 dih 14 3 4 6 -29.27489000 -0.00492983 + 97 dih 14 3 4 5 91.87436286 -0.01027066 + 98 dih 14 3 4 7 211.94388099 -0.01124939 + 99 dih 2 1 8 16 251.02068447 0.04172026 + 100 dih 10 1 8 16 84.29119262 -0.05022930 + 101 dih 2 3 12 13 -77.87265097 0.03201255 + 102 dih 4 3 12 13 102.53515749 0.03210074 + 103 dih 14 3 12 13 -12.75442351 0.03637616 + 104 dih 12 13 14 2 8.87291181 0.02375781 + 105 dih 12 13 14 3 -5.21147515 0.01610726 + 106 dih 1 2 14 13 193.97582502 -0.05872200 + 107 dih 1 2 14 3 231.85250951 -0.00479806 + 108 dih 3 2 14 13 -37.87668449 -0.05392393 + 109 dih 11 2 14 13 80.08679261 -0.04164303 + 110 dih 11 2 14 3 117.96347710 0.01228091 + 111 dih 3 12 13 14 18.11715496 -0.04325811 + 112 dih 2 3 14 13 141.53977489 -0.04314823 + 113 dih 4 3 14 13 255.57116376 -0.03269354 + 114 dih 4 3 14 2 114.03138888 0.01045469 + 115 dih 12 3 14 13 14.35367419 -0.03356594 + 116 dih 12 3 14 2 232.81389930 0.00958229 + 117 dih 2 1 16 15 95.62554711 -0.15877572 + 118 dih 2 1 16 18 215.49822991 -0.15647109 + 119 dih 2 1 16 17 -24.81322127 -0.15761110 + 120 dih 2 1 16 8 122.50982441 -0.00802022 + 121 dih 8 1 16 15 -26.88427730 -0.15075550 + 122 dih 8 1 16 18 92.98840550 -0.14845087 + 123 dih 8 1 16 17 212.67695432 -0.14959088 + 124 dih 8 1 16 2 237.49017559 0.00802022 + 125 dih 10 1 16 15 217.12345796 -0.16160325 + 126 dih 10 1 16 18 -23.00385924 -0.15929862 + 127 dih 10 1 16 17 96.68468958 -0.16043864 + 128 dih 10 1 16 8 244.00773526 -0.01084775 + 129 dih 10 1 16 2 121.49791085 -0.00282753 + 130 dih 1 8 16 15 151.16509900 -0.16287820 + 131 dih 1 8 16 18 270.22937046 -0.14516969 + 132 dih 1 8 16 17 38.30431622 -0.17255512 + 133 dih 1 8 16 2 28.49065232 -0.00261108 + 134 dih 9 8 16 15 -29.59275221 -0.11671540 + 135 dih 9 8 16 18 89.47151925 -0.09900689 + 136 dih 9 8 16 17 217.54646501 -0.12639233 + 137 dih 9 8 16 1 179.24214879 0.04616280 + 138 dih 9 8 16 2 207.73280111 0.04355172 + 139 dih 1 2 16 15 273.14892531 -0.13124916 + 140 dih 1 2 16 18 39.35249173 -0.18116498 + 141 dih 1 2 16 17 154.32417438 -0.14853431 + 142 dih 1 2 16 8 -34.49292791 -0.00256559 + 143 dih 3 2 16 15 151.99705576 -0.13764871 + 144 dih 3 2 16 18 278.20062218 -0.18756453 + 145 dih 3 2 16 17 33.17230483 -0.15493386 + 146 dih 3 2 16 1 238.84813045 -0.00639955 + 147 dih 3 2 16 8 204.35520254 -0.00896514 + 148 dih 11 2 16 15 27.09516131 -0.12222153 + 149 dih 11 2 16 18 153.29872773 -0.17213735 + 150 dih 11 2 16 17 268.27041038 -0.13950668 + 151 dih 11 2 16 1 113.94623600 0.00902763 + 152 dih 11 2 16 8 79.45330808 0.00646204 + +---------------------------------------------------------------------- +Geometry Convergence after Step 54 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48404131 Hartree +energy change -0.00005205 0.00018000 T +constrained gradient max 0.00265875 0.00100000 F +constrained gradient rms 0.00089970 0.00066667 F +gradient max 0.00265875 +gradient rms 0.00089970 +cart. step max 0.04154733 0.01000000 F +cart. step rms 0.01433796 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.86722846 -0.62373153 0.05006805 + 2 C 1.62297997 -0.81346148 0.59300174 + 3 C 0.94321411 0.07482893 1.52930426 + 4 C 1.57130625 1.48813582 1.81638042 + 5 F 0.78812508 2.22693041 2.62126276 + 6 F 1.77504405 2.19094395 0.65651152 + 7 F 2.79900703 1.34903797 2.42767075 + 8 C 3.36247106 -1.48930481 -0.96930518 + 9 N 3.75834736 -2.17947236 -1.81972571 + 10 H 3.41834800 0.30015256 0.19694395 + 11 H 1.07384869 -1.72666928 0.37981324 + 12 O -0.09212277 -0.23118861 2.10702495 + 13 I -3.08314159 -0.08614510 0.37942263 + 14 I -1.17530344 -0.17500255 -1.56622527 + 15 H 4.63970267 -2.55492495 1.21282473 + 16 C 4.53849643 -1.60572951 1.72461328 + 17 H 3.89210352 -1.53377156 2.59107695 + 18 H 5.28924568 -0.83898965 1.56877947 + +Total System Charge 0.00000 + + *** GOStep55 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000265 0.000653 -0.000079 + 2 C -0.001147 0.002273 -0.000160 + 3 C -0.000748 -0.000011 -0.001767 + 4 C -0.000250 0.000084 -0.000088 + 5 F -0.000029 0.000019 -0.000066 + 6 F 0.000054 -0.000033 -0.000004 + 7 F 0.000090 -0.000038 0.000151 + 8 C -0.000144 0.000025 0.000024 + 9 N 0.000236 -0.000638 -0.000746 + 10 H 0.000209 -0.000249 0.000417 + 11 H -0.000094 0.000120 -0.000237 + 12 O -0.001079 -0.000124 -0.000807 + 13 I 0.000782 -0.000314 0.000587 + 14 I 0.001235 -0.000718 0.002065 + 15 H -0.000118 0.000220 -0.000321 + 16 C 0.000628 -0.001245 0.000483 + 17 H 0.000302 -0.000349 0.000299 + 18 H -0.000194 0.000325 0.000250 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.23073E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.23073 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37074023 -0.00070551 + 2 bnd 2 3 0 0 1.45869938 0.00536462 + 3 bnd 3 4 0 0 1.57300630 0.00191997 + 4 bnd 4 6 0 0 1.37140229 -0.00085780 + 5 bnd 4 5 0 0 1.34425659 -0.00025509 + 6 bnd 4 7 0 0 1.37850400 -0.00260334 + 7 bnd 1 8 0 0 1.42604492 0.00866519 + 8 bnd 8 9 0 0 1.16458763 -0.03306991 + 9 bnd 1 10 0 0 1.08575646 0.00025346 + 10 bnd 2 11 0 0 1.08671201 0.00023258 + 11 bnd 3 12 0 0 1.22447148 -0.00430352 + 12 bnd 13 14 0 0 2.72640566 0.00249629 + 13 bnd 15 16 0 0 1.08311689 -0.00039296 + 14 bnd 16 18 0 0 1.08434248 -0.00039342 + 15 bnd 16 17 0 0 1.08340253 0.00007322 + 16 bnd 2 14 0 0 3.59169614 0.13136814 + 17 bnd 12 13 0 0 3.45714347 0.27961996 + 18 bnd 3 14 0 0 3.75936637 0.09761860 + 19 bnd 1 16 0 0 2.56155391 0.32120994 + 20 bnd 8 16 0 0 2.94173199 0.18907452 + 21 bnd 2 16 0 0 3.22621599 0.26564946 + 22 ang 2 1 8 0 120.95445231 -0.00162640 + 23 ang 2 1 10 0 121.66471401 0.00275322 + 24 ang 2 1 16 0 106.27462309 -0.01231409 + 25 ang 8 1 10 0 115.90642986 0.00579488 + 26 ang 8 1 16 0 90.45976957 -0.03961975 + 27 ang 10 1 16 0 84.64075948 -0.02700095 + 28 ang 1 2 3 0 126.36699441 0.00496196 + 29 ang 1 2 11 0 119.82123679 -0.00289035 + 30 ang 1 2 14 0 116.39017166 0.03227765 + 31 ang 1 2 16 0 49.65549537 0.03135763 + 32 ang 3 2 11 0 113.71420883 -0.00165233 + 33 ang 3 2 14 0 85.09881462 -0.00849433 + 34 ang 3 2 16 0 110.21428640 -0.00343095 + 35 ang 11 2 14 0 68.76172605 -0.02978784 + 36 ang 11 2 16 0 108.60830208 -0.02361769 + 37 ang 2 3 4 0 118.56821661 0.00955937 + 38 ang 2 3 12 0 123.00291773 -0.01330063 + 39 ang 2 3 14 0 72.15816763 0.01526733 + 40 ang 4 3 12 0 118.42818651 0.00370909 + 41 ang 4 3 14 0 115.78518626 -0.00020331 + 42 ang 12 3 14 0 83.99610234 -0.01638269 + 43 ang 3 4 6 0 111.43303308 -0.00383293 + 44 ang 3 4 5 0 111.74251588 -0.00364042 + 45 ang 3 4 7 0 110.23562261 0.00125169 + 46 ang 6 4 5 0 108.13772456 0.00007275 + 47 ang 6 4 7 0 107.12436360 0.00656853 + 48 ang 5 4 7 0 107.98804002 0.00011616 + 49 ang 1 8 16 0 60.54426010 0.05762722 + 50 ang 9 8 16 0 120.62182352 -0.04986164 + 51 ang 3 12 13 0 119.03051174 0.01252900 + 52 ang 14 13 12 0 75.51264173 -0.03264558 + 53 ang 13 14 2 0 97.00537782 0.02336227 + 54 ang 13 14 3 0 78.72929939 0.04762273 + 55 ang 15 16 18 0 119.14832606 0.01072024 + 56 ang 15 16 17 0 119.46253993 0.00349268 + 57 ang 15 16 1 0 95.05032058 -0.06440671 + 58 ang 15 16 8 0 68.85856055 0.01594092 + 59 ang 15 16 2 0 97.69574173 -0.10762048 + 60 ang 18 16 17 0 118.75415073 -0.00163559 + 61 ang 18 16 1 0 94.97373332 0.01313334 + 62 ang 18 16 8 0 96.73015928 -0.03726201 + 63 ang 18 16 2 0 113.67982159 -0.00966174 + 64 ang 17 16 1 0 96.20529784 -0.00591056 + 65 ang 17 16 8 0 119.42230579 -0.03006808 + 66 ang 17 16 2 0 74.04013435 0.06221508 + 67 ang 8 16 2 0 46.19554421 -0.03329006 + 68 dih 8 1 2 3 187.07089589 -0.04057250 + 69 dih 8 1 2 11 10.89860673 -0.04541852 + 70 dih 8 1 2 14 -68.63282108 -0.02492527 + 71 dih 8 1 2 16 100.65221493 -0.05531618 + 72 dih 10 1 2 3 -7.35070241 0.05436026 + 73 dih 10 1 2 11 176.47700842 0.04951424 + 74 dih 10 1 2 14 96.94558061 0.07000748 + 75 dih 10 1 2 16 266.23061663 0.03961658 + 76 dih 16 1 2 3 86.41868096 0.01474368 + 77 dih 16 1 2 11 -89.75360820 0.00989766 + 78 dih 16 1 2 14 190.71496399 0.03039090 + 79 dih 1 2 3 4 9.21179912 0.02748539 + 80 dih 1 2 3 12 189.51662995 0.02826695 + 81 dih 1 2 3 14 119.39779870 0.03442695 + 82 dih 11 2 3 4 185.58496207 0.03194658 + 83 dih 11 2 3 12 5.88979290 0.03272813 + 84 dih 11 2 3 14 -64.22903835 0.03888814 + 85 dih 14 2 3 4 249.81400043 -0.00694156 + 86 dih 14 2 3 12 70.11883125 -0.00616001 + 87 dih 16 2 3 4 63.36688139 0.06382198 + 88 dih 16 2 3 12 243.67171221 0.06460353 + 89 dih 16 2 3 14 173.55288096 0.07076354 + 90 dih 2 3 4 6 54.49718371 0.00945150 + 91 dih 2 3 4 5 175.60166744 0.00413388 + 92 dih 2 3 4 7 -64.30856807 0.00280535 + 93 dih 12 3 4 6 234.20648566 0.00827210 + 94 dih 12 3 4 5 -4.68903061 0.00295448 + 95 dih 12 3 4 7 115.40073388 0.00162595 + 96 dih 14 3 4 6 -28.35697694 -0.00998268 + 97 dih 14 3 4 5 92.74750679 -0.01530031 + 98 dih 14 3 4 7 212.83727128 -0.01662884 + 99 dih 2 1 8 16 250.63367290 0.03921021 + 100 dih 10 1 8 16 84.26427409 -0.05008567 + 101 dih 2 3 12 13 -77.68860766 0.03880760 + 102 dih 4 3 12 13 102.61581895 0.03944782 + 103 dih 14 3 12 13 -13.51613025 0.04828293 + 104 dih 12 13 14 2 8.08766861 0.03395865 + 105 dih 12 13 14 3 -5.51619135 0.02122701 + 106 dih 1 2 14 13 194.91930584 -0.07236712 + 107 dih 1 2 14 3 231.55103933 -0.00357516 + 108 dih 3 2 14 13 -36.63173350 -0.06879197 + 109 dih 11 2 14 13 81.16849377 -0.05564168 + 110 dih 11 2 14 3 117.80022727 0.01315029 + 111 dih 3 12 13 14 19.33111508 -0.05947388 + 112 dih 2 3 14 13 142.85309447 -0.05903784 + 113 dih 4 3 14 13 256.58270828 -0.04649507 + 114 dih 4 3 14 2 113.72961381 0.01254277 + 115 dih 12 3 14 13 15.32074507 -0.04705783 + 116 dih 12 3 14 2 232.46765060 0.01198002 + 117 dih 2 1 16 15 97.57223554 -0.16064501 + 118 dih 2 1 16 18 217.47367476 -0.15826614 + 119 dih 2 1 16 17 -22.84479702 -0.15931947 + 120 dih 2 1 16 8 122.56032813 -0.00799973 + 121 dih 8 1 16 15 -24.98809259 -0.15264528 + 122 dih 8 1 16 18 94.91334663 -0.15026641 + 123 dih 8 1 16 17 214.59487485 -0.15131975 + 124 dih 8 1 16 2 237.43967187 0.00799973 + 125 dih 10 1 16 15 219.03031885 -0.16357717 + 126 dih 10 1 16 18 -21.06824193 -0.16119830 + 127 dih 10 1 16 17 98.61328629 -0.16225163 + 128 dih 10 1 16 8 244.01841144 -0.01093189 + 129 dih 10 1 16 2 121.45808331 -0.00293216 + 130 dih 1 8 16 15 153.18212942 -0.16504225 + 131 dih 1 8 16 18 271.88136922 -0.14676425 + 132 dih 1 8 16 17 40.39278187 -0.17473616 + 133 dih 1 8 16 2 28.44384498 -0.00257480 + 134 dih 9 8 16 15 -27.42138701 -0.11588863 + 135 dih 9 8 16 18 91.27785279 -0.09761063 + 136 dih 9 8 16 17 219.78926543 -0.12558254 + 137 dih 9 8 16 1 179.39648356 0.04915362 + 138 dih 9 8 16 2 207.84032855 0.04657882 + 139 dih 1 2 16 15 274.85937671 -0.13267751 + 140 dih 1 2 16 18 41.43953341 -0.18326028 + 141 dih 1 2 16 17 156.33207925 -0.14907677 + 142 dih 1 2 16 8 -34.47870714 -0.00271898 + 143 dih 3 2 16 15 153.77546381 -0.13994355 + 144 dih 3 2 16 18 280.35562052 -0.19052631 + 145 dih 3 2 16 17 35.24816635 -0.15634281 + 146 dih 3 2 16 1 238.91608710 -0.00726603 + 147 dih 3 2 16 8 204.43737996 -0.00998501 + 148 dih 11 2 16 15 28.59253265 -0.12433861 + 149 dih 11 2 16 18 155.17268936 -0.17492138 + 150 dih 11 2 16 17 270.06523519 -0.14073787 + 151 dih 11 2 16 1 113.73315594 0.00833890 + 152 dih 11 2 16 8 79.25444881 0.00561993 + +---------------------------------------------------------------------- +Geometry Convergence after Step 55 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48409723 Hartree +energy change -0.00005592 0.00018000 T +constrained gradient max 0.00227482 0.00100000 F +constrained gradient rms 0.00067014 0.00066667 F +gradient max 0.00227482 +gradient rms 0.00067014 +cart. step max 0.05217846 0.01000000 F +cart. step rms 0.01613015 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85936090 -0.62159421 0.04941515 + 2 C 1.61970497 -0.81077469 0.60129577 + 3 C 0.94244117 0.08077143 1.53663381 + 4 C 1.57717050 1.49017232 1.82972885 + 5 F 0.80244821 2.22397119 2.64720157 + 6 F 1.77032250 2.20080999 0.67267217 + 7 F 2.80976969 1.34482494 2.42881391 + 8 C 3.34868021 -1.49003959 -0.96937093 + 9 N 3.73246278 -2.18588234 -1.81713429 + 10 H 3.41330087 0.30102562 0.19384144 + 11 H 1.06917105 -1.72376702 0.39073500 + 12 O -0.09793301 -0.22014405 2.10726618 + 13 I -3.11805712 -0.05624465 0.32774619 + 14 I -1.18863504 -0.22718101 -1.59200737 + 15 H 4.67040667 -2.54913635 1.20268824 + 16 C 4.56128733 -1.60615724 1.72437419 + 17 H 3.91308769 -1.54866255 2.59057113 + 18 H 5.30391118 -0.83035355 1.57497155 + +Total System Charge 0.00000 + + *** GOStep56 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001585 -0.000743 -0.000363 + 2 C -0.002459 0.002488 0.000877 + 3 C -0.000164 0.000158 -0.002054 + 4 C 0.000033 0.000058 0.000032 + 5 F -0.000046 -0.000040 -0.000070 + 6 F -0.000166 0.000148 -0.000121 + 7 F 0.000063 -0.000038 0.000313 + 8 C 0.003615 -0.005114 -0.007570 + 9 N -0.003610 0.005424 0.007084 + 10 H 0.000117 -0.000201 0.000215 + 11 H 0.000178 -0.000018 -0.000293 + 12 O -0.000920 -0.000366 -0.000701 + 13 I 0.000366 -0.000272 0.000371 + 14 I 0.000959 -0.000620 0.001761 + 15 H -0.000023 0.000115 -0.000120 + 16 C 0.000103 -0.000604 -0.000096 + 17 H 0.000401 -0.000481 0.000368 + 18 H -0.000033 0.000104 0.000367 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.82689E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.08269 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37007602 -0.01005863 + 2 bnd 2 3 0 0 1.45890301 -0.00049030 + 3 bnd 3 4 0 0 1.57327585 -0.00057233 + 4 bnd 4 6 0 0 1.37152971 0.00074637 + 5 bnd 4 5 0 0 1.34421615 0.00006805 + 6 bnd 4 7 0 0 1.37816165 0.00010711 + 7 bnd 1 8 0 0 1.42532657 -0.01285941 + 8 bnd 8 9 0 0 1.16197630 0.03608669 + 9 bnd 1 10 0 0 1.08578810 0.00009226 + 10 bnd 2 11 0 0 1.08672831 -0.00009271 + 11 bnd 3 12 0 0 1.22415272 -0.00014794 + 12 bnd 13 14 0 0 2.72714915 0.00023422 + 13 bnd 15 16 0 0 1.08317721 0.00075029 + 14 bnd 16 18 0 0 1.08428903 0.00025120 + 15 bnd 16 17 0 0 1.08340461 0.00012980 + 16 bnd 2 14 0 0 3.61080792 -0.01664590 + 17 bnd 12 13 0 0 3.50923126 0.01842406 + 18 bnd 3 14 0 0 3.79798843 0.11132478 + 19 bnd 1 16 0 0 2.58290645 -0.11094278 + 20 bnd 8 16 0 0 2.95637652 -0.07351915 + 21 bnd 2 16 0 0 3.24759069 -0.10127991 + 22 ang 2 1 8 0 120.95803183 0.00102062 + 23 ang 2 1 10 0 121.69241803 -0.00010032 + 24 ang 2 1 16 0 106.40036884 0.00248492 + 25 ang 8 1 10 0 115.95496876 -0.00287592 + 26 ang 8 1 16 0 90.28948152 0.01199581 + 27 ang 10 1 16 0 84.34609806 0.00772952 + 28 ang 1 2 3 0 126.43474695 -0.00781959 + 29 ang 1 2 11 0 119.75760630 0.00682678 + 30 ang 1 2 14 0 115.89530493 -0.04774218 + 31 ang 1 2 16 0 49.72671121 -0.00807929 + 32 ang 3 2 11 0 113.73169793 0.00237178 + 33 ang 3 2 14 0 85.96354562 0.04643970 + 34 ang 3 2 16 0 110.39204062 -0.00331054 + 35 ang 11 2 14 0 67.91888140 -0.01088053 + 36 ang 11 2 16 0 108.66942562 0.02335981 + 37 ang 2 3 4 0 118.65940753 -0.01504992 + 38 ang 2 3 12 0 122.89983715 0.02138580 + 39 ang 2 3 14 0 71.50613014 -0.04393529 + 40 ang 4 3 12 0 118.44052916 -0.00611521 + 41 ang 4 3 14 0 116.90267287 0.04850617 + 42 ang 12 3 14 0 83.52278829 -0.00357683 + 43 ang 3 4 6 0 111.33487345 -0.00251149 + 44 ang 3 4 5 0 111.70367825 0.00317580 + 45 ang 3 4 7 0 110.32443639 0.00216168 + 46 ang 6 4 5 0 108.14130558 0.00169136 + 47 ang 6 4 7 0 107.18227590 -0.00507719 + 48 ang 5 4 7 0 107.97962974 0.00030557 + 49 ang 1 8 16 0 60.88700360 -0.01695161 + 50 ang 9 8 16 0 120.38325841 0.01406783 + 51 ang 3 12 13 0 118.91807304 -0.01782686 + 52 ang 14 13 12 0 75.23588515 0.01965287 + 53 ang 13 14 2 0 97.63095047 0.01679613 + 54 ang 13 14 3 0 79.16463845 -0.02086250 + 55 ang 15 16 18 0 119.17824984 -0.00921195 + 56 ang 15 16 17 0 119.44177058 -0.00168559 + 57 ang 15 16 1 0 94.92791457 0.04818852 + 58 ang 15 16 8 0 68.69536129 -0.03684027 + 59 ang 15 16 2 0 97.92676320 0.10699612 + 60 ang 18 16 17 0 118.81383529 0.00524488 + 61 ang 18 16 1 0 95.11769167 -0.01390779 + 62 ang 18 16 8 0 97.31188910 0.05390935 + 63 ang 18 16 2 0 113.42039109 -0.00405281 + 64 ang 17 16 1 0 95.97001923 -0.00849117 + 65 ang 17 16 8 0 118.75086109 0.00377383 + 66 ang 17 16 2 0 73.83326393 -0.07766311 + 67 ang 8 16 2 0 45.87423570 0.00962429 + 68 dih 8 1 2 3 187.21323565 0.01084910 + 69 dih 8 1 2 11 10.59066349 -0.00570889 + 70 dih 8 1 2 14 -67.65038511 0.03378702 + 71 dih 8 1 2 16 100.52679788 0.01606148 + 72 dih 10 1 2 3 -6.81238529 -0.01603549 + 73 dih 10 1 2 11 176.56504255 -0.03259348 + 74 dih 10 1 2 14 98.32399395 0.00690244 + 75 dih 10 1 2 16 266.50117695 -0.01082310 + 76 dih 16 1 2 3 86.68643776 -0.00521238 + 77 dih 16 1 2 11 -89.93613439 -0.02177038 + 78 dih 16 1 2 14 191.82281701 0.01772554 + 79 dih 1 2 3 4 8.32159133 -0.06166859 + 80 dih 1 2 3 12 188.49746501 -0.06762946 + 81 dih 1 2 3 14 119.47815108 -0.02793571 + 82 dih 11 2 3 4 185.11888564 -0.04577415 + 83 dih 11 2 3 12 5.29475931 -0.05173502 + 84 dih 11 2 3 14 -63.72455461 -0.01204127 + 85 dih 14 2 3 4 248.84344025 -0.03373288 + 86 dih 14 2 3 12 69.01931392 -0.03969375 + 87 dih 16 2 3 4 62.67438184 -0.07355894 + 88 dih 16 2 3 12 242.85025551 -0.07951981 + 89 dih 16 2 3 14 173.83094159 -0.03982606 + 90 dih 2 3 4 6 55.40263377 0.03456924 + 91 dih 2 3 4 5 176.41583591 0.03727797 + 92 dih 2 3 4 7 -63.47064310 0.04107364 + 93 dih 12 3 4 6 235.23469873 0.04095535 + 94 dih 12 3 4 5 -3.75209913 0.04366407 + 95 dih 12 3 4 7 116.36142186 0.04745975 + 96 dih 14 3 4 6 -27.24097408 0.06259400 + 97 dih 14 3 4 5 93.77222806 0.06530272 + 98 dih 14 3 4 7 213.88574905 0.06909839 + 99 dih 2 1 8 16 250.59239403 -0.01041804 + 100 dih 10 1 8 16 83.85109927 0.01478211 + 101 dih 2 3 12 13 -77.44950799 -0.03537890 + 102 dih 4 3 12 13 102.72600051 -0.04110605 + 103 dih 14 3 12 13 -14.42872687 -0.09378685 + 104 dih 12 13 14 2 7.09053486 -0.07992371 + 105 dih 12 13 14 3 -5.87885250 -0.04020515 + 106 dih 1 2 14 13 196.00947684 0.11668501 + 107 dih 1 2 14 3 231.12831031 -0.01103081 + 108 dih 3 2 14 13 -35.11883347 0.12771582 + 109 dih 11 2 14 13 82.52776820 0.11734082 + 110 dih 11 2 14 3 117.64660167 -0.01037500 + 111 dih 3 12 13 14 20.88996145 0.12612220 + 112 dih 2 3 14 13 144.51220545 0.13119358 + 113 dih 4 3 14 13 257.92681713 0.10413932 + 114 dih 4 3 14 2 113.41461168 -0.02705426 + 115 dih 12 3 14 13 16.60359753 0.10276414 + 116 dih 12 3 14 2 232.09139208 -0.02842944 + 117 dih 2 1 16 15 98.46486892 0.18205792 + 118 dih 2 1 16 18 218.39988394 0.17864184 + 119 dih 2 1 16 17 -21.87109051 0.18096158 + 120 dih 2 1 16 8 122.52869532 0.00293110 + 121 dih 8 1 16 15 -24.06382640 0.17912682 + 122 dih 8 1 16 18 95.87118862 0.17571074 + 123 dih 8 1 16 17 215.60021416 0.17803048 + 124 dih 8 1 16 2 237.47130468 -0.00293110 + 125 dih 10 1 16 15 219.87633402 0.18352228 + 126 dih 10 1 16 18 -20.18865096 0.18010620 + 127 dih 10 1 16 17 99.54037459 0.18242594 + 128 dih 10 1 16 8 243.94016043 0.00439546 + 129 dih 10 1 16 2 121.41146510 0.00146436 + 130 dih 1 8 16 15 154.14816864 0.18416893 + 131 dih 1 8 16 18 272.67300440 0.16875540 + 132 dih 1 8 16 17 41.32892822 0.20715680 + 133 dih 1 8 16 2 28.38277388 0.00063798 + 134 dih 9 8 16 15 -26.02231930 0.12971343 + 135 dih 9 8 16 18 92.50251646 0.11429991 + 136 dih 9 8 16 17 221.15844028 0.15270131 + 137 dih 9 8 16 1 179.82951206 -0.05445550 + 138 dih 9 8 16 2 208.21228594 -0.05381752 + 139 dih 1 2 16 15 275.75669944 0.15668093 + 140 dih 1 2 16 18 42.39334144 0.20738008 + 141 dih 1 2 16 17 157.30946486 0.16582271 + 142 dih 1 2 16 8 -34.49094517 0.00136290 + 143 dih 3 2 16 15 154.72582592 0.16397564 + 144 dih 3 2 16 18 281.36246792 0.21467479 + 145 dih 3 2 16 17 36.27859134 0.17311743 + 146 dih 3 2 16 1 238.96912649 0.00729472 + 147 dih 3 2 16 8 204.47818131 0.00865761 + 148 dih 11 2 16 15 29.35858119 0.15073498 + 149 dih 11 2 16 18 155.99522319 0.20143413 + 150 dih 11 2 16 17 270.91134661 0.15987677 + 151 dih 11 2 16 1 113.60188175 -0.00594595 + 152 dih 11 2 16 8 79.11093658 -0.00458305 + +---------------------------------------------------------------------- +Geometry Convergence after Step 56 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48414367 Hartree +energy change -0.00004644 0.00018000 T +constrained gradient max 0.00757087 0.00100000 F +constrained gradient rms 0.00200616 0.00066667 F +gradient max 0.00757087 +gradient rms 0.00200616 +cart. step max 0.03800706 0.01000000 F +cart. step rms 0.01299928 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85638445 -0.60932789 0.03957467 + 2 C 1.61975609 -0.80169276 0.59229995 + 3 C 0.94351581 0.08588155 1.53339508 + 4 C 1.57419580 1.49710024 1.82739050 + 5 F 0.80101651 2.22447321 2.65201775 + 6 F 1.75611547 2.21158198 0.67104990 + 7 F 2.81075092 1.35521950 2.41831362 + 8 C 3.35339253 -1.48086446 -0.97207431 + 9 N 3.74094731 -2.17950511 -1.81413211 + 10 H 3.41578708 0.30830931 0.19473097 + 11 H 1.06897191 -1.71365177 0.37779536 + 12 O -0.09253323 -0.22138770 2.10734827 + 13 I -3.14713366 -0.07872596 0.32550926 + 14 I -1.21366056 -0.22018777 -1.59263903 + 15 H 4.65306326 -2.57379342 1.22241465 + 16 C 4.57726661 -1.62446040 1.73843127 + 17 H 3.93483912 -1.53896969 2.60663945 + 18 H 5.33622514 -0.86836060 1.57137730 + +Total System Charge 0.00000 + + *** GOStep57 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002569 -0.001142 -0.000410 + 2 C -0.003171 0.002587 0.001846 + 3 C 0.000255 0.000257 -0.002284 + 4 C 0.000241 0.000095 0.000091 + 5 F -0.000055 -0.000077 -0.000065 + 6 F -0.000284 0.000200 -0.000197 + 7 F -0.000012 -0.000070 0.000331 + 8 C 0.005560 -0.007990 -0.011101 + 9 N -0.005513 0.008448 0.010748 + 10 H 0.000005 -0.000160 0.000109 + 11 H 0.000332 -0.000074 -0.000386 + 12 O -0.000729 -0.000617 -0.000625 + 13 I 0.000209 -0.000248 0.000121 + 14 I 0.000738 -0.000586 0.001686 + 15 H 0.000036 0.000025 0.000058 + 16 C -0.000758 -0.000058 -0.000924 + 17 H 0.000558 -0.000591 0.000446 + 18 H 0.000018 0.000001 0.000557 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.34088E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.82092E-02 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34088 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36812250 0.02148443 + 2 bnd 2 3 0 0 1.45970857 -0.01286636 + 3 bnd 3 4 0 0 1.57344487 -0.00201794 + 4 bnd 4 6 0 0 1.37138708 0.00160263 + 5 bnd 4 5 0 0 1.34420525 0.00015162 + 6 bnd 4 7 0 0 1.37782032 0.00439022 + 7 bnd 1 8 0 0 1.42479005 -0.00072383 + 8 bnd 8 9 0 0 1.16075786 -0.01656046 + 9 bnd 1 10 0 0 1.08584659 -0.00092648 + 10 bnd 2 11 0 0 1.08675879 -0.00035491 + 11 bnd 3 12 0 0 1.22361524 0.00867906 + 12 bnd 13 14 0 0 2.72720049 -0.00232958 + 13 bnd 15 16 0 0 1.08316733 -0.00042039 + 14 bnd 16 18 0 0 1.08425642 -0.00003530 + 15 bnd 16 17 0 0 1.08342382 -0.00067125 + 16 bnd 2 14 0 0 3.62496294 -0.18236059 + 17 bnd 12 13 0 0 3.53919290 -0.42466069 + 18 bnd 3 14 0 0 3.81040386 -0.24825015 + 19 bnd 1 16 0 0 2.62260236 -0.48049499 + 20 bnd 8 16 0 0 2.97747008 -0.23712295 + 21 bnd 2 16 0 0 3.27680211 -0.33307150 + 22 ang 2 1 8 0 121.07437349 -0.00044428 + 23 ang 2 1 10 0 121.78662240 -0.00706678 + 24 ang 2 1 16 0 106.08003070 0.04327310 + 25 ang 8 1 10 0 116.01998400 -0.00561352 + 26 ang 8 1 16 0 89.67230930 0.07589141 + 27 ang 10 1 16 0 84.05946112 0.02999267 + 28 ang 1 2 3 0 126.42116307 0.00696783 + 29 ang 1 2 11 0 119.75878457 -0.01082457 + 30 ang 1 2 14 0 116.13242218 0.00331690 + 31 ang 1 2 16 0 50.26784487 -0.06868366 + 32 ang 3 2 11 0 113.74765245 0.00206137 + 33 ang 3 2 14 0 85.92558611 -0.02921375 + 34 ang 3 2 16 0 110.20018413 0.02960309 + 35 ang 11 2 14 0 67.63523059 0.04536185 + 36 ang 11 2 16 0 108.40702590 0.02102617 + 37 ang 2 3 4 0 118.69387211 0.00602241 + 38 ang 2 3 12 0 122.81837993 -0.00694014 + 39 ang 2 3 14 0 71.60955013 0.01756000 + 40 ang 4 3 12 0 118.48748408 0.00072412 + 41 ang 4 3 14 0 116.88825641 -0.03310850 + 42 ang 12 3 14 0 83.41363033 0.01708372 + 43 ang 3 4 6 0 111.27834252 0.00909352 + 44 ang 3 4 5 0 111.67853467 0.00038112 + 45 ang 3 4 7 0 110.33506655 -0.00347649 + 46 ang 6 4 5 0 108.15896231 -0.00366552 + 47 ang 6 4 7 0 107.23105127 -0.00157524 + 48 ang 5 4 7 0 107.98912279 -0.00117557 + 49 ang 1 8 16 0 61.73917347 -0.10151945 + 50 ang 9 8 16 0 119.61218220 0.09593136 + 51 ang 3 12 13 0 118.97983059 0.01162245 + 52 ang 14 13 12 0 74.93734886 0.02357332 + 53 ang 13 14 2 0 97.96309081 -0.05016682 + 54 ang 13 14 3 0 79.64066961 -0.04442821 + 55 ang 15 16 18 0 119.26170748 -0.00917732 + 56 ang 15 16 17 0 119.49940464 -0.00656747 + 57 ang 15 16 1 0 94.39111127 0.05955234 + 58 ang 15 16 8 0 68.73700492 0.01777584 + 59 ang 15 16 2 0 96.69552510 0.06771721 + 60 ang 18 16 17 0 118.91435569 -0.00466589 + 61 ang 18 16 1 0 95.13962059 0.00227058 + 62 ang 18 16 8 0 96.53639649 0.01084353 + 63 ang 18 16 2 0 113.75266793 0.02932388 + 64 ang 17 16 1 0 95.70868698 0.03070577 + 65 ang 17 16 8 0 118.81390055 0.05863387 + 66 ang 17 16 2 0 74.05562827 -0.00919068 + 67 ang 8 16 2 0 45.45153052 0.04615625 + 68 dih 8 1 2 3 186.43138084 0.10430049 + 69 dih 8 1 2 11 9.72848388 0.12554414 + 70 dih 8 1 2 14 -68.28328759 0.07096184 + 71 dih 8 1 2 16 99.59966359 0.11769845 + 72 dih 10 1 2 3 -6.14432502 -0.07543361 + 73 dih 10 1 2 11 177.15277802 -0.05418996 + 74 dih 10 1 2 14 99.14100655 -0.10877226 + 75 dih 10 1 2 16 267.02395773 -0.06203564 + 76 dih 16 1 2 3 86.83171725 -0.01339796 + 77 dih 16 1 2 11 -89.87117971 0.00784569 + 78 dih 16 1 2 14 192.11704882 -0.04673661 + 79 dih 1 2 3 4 8.56599326 0.01391387 + 80 dih 1 2 3 12 188.75586875 0.01927704 + 81 dih 1 2 3 14 119.74826626 -0.01526219 + 82 dih 11 2 3 4 185.43910190 -0.00683611 + 83 dih 11 2 3 12 5.62897739 -0.00147294 + 84 dih 11 2 3 14 -63.37862510 -0.03601217 + 85 dih 14 2 3 4 248.81772701 0.02917605 + 86 dih 14 2 3 12 69.00760249 0.03453922 + 87 dih 16 2 3 4 63.47009034 -0.05195950 + 88 dih 16 2 3 12 243.65996582 -0.04659633 + 89 dih 16 2 3 14 174.65236333 -0.08113555 + 90 dih 2 3 4 6 55.53890324 -0.04180613 + 91 dih 2 3 4 5 176.51778933 -0.03975207 + 92 dih 2 3 4 7 -63.36610767 -0.04325252 + 93 dih 12 3 4 6 235.35735120 -0.04712075 + 94 dih 12 3 4 5 -3.66376271 -0.04506669 + 95 dih 12 3 4 7 116.45234029 -0.04856714 + 96 dih 14 3 4 6 -27.23931256 -0.04571965 + 97 dih 14 3 4 5 93.73957352 -0.04366558 + 98 dih 14 3 4 7 213.85567652 -0.04716603 + 99 dih 2 1 8 16 251.34040098 -0.09824168 + 100 dih 10 1 8 16 83.22540660 0.07114355 + 101 dih 2 3 12 13 -77.20379898 -0.00445574 + 102 dih 4 3 12 13 102.98570410 0.00076314 + 103 dih 14 3 12 13 -14.09939357 0.02905059 + 104 dih 12 13 14 2 7.31856995 0.03537567 + 105 dih 12 13 14 3 -5.73868088 0.01198960 + 106 dih 1 2 14 13 195.53020918 -0.03097670 + 107 dih 1 2 14 3 231.09386439 0.00635319 + 108 dih 3 2 14 13 -35.56365522 -0.03732989 + 109 dih 11 2 14 13 82.20331703 -0.04216691 + 110 dih 11 2 14 3 117.76697224 -0.00483702 + 111 dih 3 12 13 14 20.49616923 -0.04659877 + 112 dih 2 3 14 13 144.15859257 -0.05450468 + 113 dih 4 3 14 13 257.65645005 -0.04259466 + 114 dih 4 3 14 2 113.49785748 0.01191002 + 115 dih 12 3 14 13 16.32794033 -0.04131474 + 116 dih 12 3 14 2 232.16934776 0.01318993 + 117 dih 2 1 16 15 96.66993080 0.07051856 + 118 dih 2 1 16 18 216.61201839 0.07058326 + 119 dih 2 1 16 17 -23.59520156 0.07102681 + 120 dih 2 1 16 8 122.37963640 0.01213567 + 121 dih 8 1 16 15 -25.70970559 0.05838289 + 122 dih 8 1 16 18 94.23238200 0.05844758 + 123 dih 8 1 16 17 214.02516204 0.05889113 + 124 dih 8 1 16 2 237.62036360 -0.01213567 + 125 dih 10 1 16 15 218.08073970 0.07181137 + 126 dih 10 1 16 18 -21.97717270 0.07187606 + 127 dih 10 1 16 17 97.81560734 0.07231961 + 128 dih 10 1 16 8 243.79044530 0.01342848 + 129 dih 10 1 16 2 121.41080890 0.00129280 + 130 dih 1 8 16 15 152.34581324 0.07554970 + 131 dih 1 8 16 18 271.25018981 0.05673899 + 132 dih 1 8 16 17 39.45396217 0.06568352 + 133 dih 1 8 16 2 28.38619449 0.00197889 + 134 dih 9 8 16 15 -27.71086251 0.11079850 + 135 dih 9 8 16 18 91.19351406 0.09198780 + 136 dih 9 8 16 17 219.39728643 0.10093233 + 137 dih 9 8 16 1 179.94332425 0.03524880 + 138 dih 9 8 16 2 208.32951875 0.03722770 + 139 dih 1 2 16 15 274.35188306 0.04975018 + 140 dih 1 2 16 18 40.46381289 0.08091462 + 141 dih 1 2 16 17 155.52962054 0.07468894 + 142 dih 1 2 16 8 -34.54507421 0.00338034 + 143 dih 3 2 16 15 153.23355429 0.05715421 + 144 dih 3 2 16 18 279.34548413 0.08831865 + 145 dih 3 2 16 17 34.41129177 0.08209297 + 146 dih 3 2 16 1 238.88167123 0.00740403 + 147 dih 3 2 16 8 204.33659703 0.01078437 + 148 dih 11 2 16 15 28.15597210 0.03054776 + 149 dih 11 2 16 18 154.26790194 0.06171220 + 150 dih 11 2 16 17 269.33370958 0.05548653 + 151 dih 11 2 16 1 113.80408905 -0.01920241 + 152 dih 11 2 16 8 79.25901484 -0.01582208 + Oscillation detected, halving the step + Persistent oscillations may indicate discontinuity in the atomic forces. + +---------------------------------------------------------------------- +Geometry Convergence after Step 57 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48414689 Hartree +energy change -0.00000322 0.00018000 T +constrained gradient max 0.01110427 0.00100000 F +constrained gradient rms 0.00297288 0.00066667 F +gradient max 0.01110427 +gradient rms 0.00297288 +cart. step max 0.01993582 0.01000000 F +cart. step rms 0.00673554 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85726198 -0.61538521 0.04462847 + 2 C 1.61948252 -0.80618532 0.59769288 + 3 C 0.94290517 0.08362786 1.53573554 + 4 C 1.57620902 1.49357707 1.82979848 + 5 F 0.80309468 2.22368676 2.65207210 + 6 F 1.76271243 2.20685861 0.67334496 + 7 F 2.81127026 1.34930280 2.42356696 + 8 C 3.34977168 -1.48551052 -0.97072170 + 9 N 3.73413738 -2.18311252 -1.81557955 + 10 H 3.41405910 0.30473321 0.19416007 + 11 H 1.06880238 -1.71868641 0.38530993 + 12 O -0.09573394 -0.22009684 2.10741765 + 13 I -3.13504636 -0.06415657 0.32191801 + 14 I -1.20185808 -0.22856959 -1.59468965 + 15 H 4.66393170 -2.56101888 1.21203017 + 16 C 4.57092839 -1.61490046 1.73115310 + 17 H 3.92561386 -1.54410098 2.59851608 + 18 H 5.32135839 -0.84842478 1.57308904 + +Total System Charge 0.00000 + + *** GOStep58 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002227 -0.001053 -0.000427 + 2 C -0.002990 0.002572 0.001509 + 3 C 0.000103 0.000233 -0.002218 + 4 C 0.000190 0.000095 0.000085 + 5 F -0.000064 -0.000067 -0.000063 + 6 F -0.000244 0.000182 -0.000184 + 7 F 0.000013 -0.000076 0.000322 + 8 C 0.004937 -0.007093 -0.010097 + 9 N -0.004931 0.007550 0.009697 + 10 H 0.000044 -0.000166 0.000150 + 11 H 0.000285 -0.000062 -0.000355 + 12 O -0.000791 -0.000536 -0.000665 + 13 I 0.000261 -0.000257 0.000218 + 14 I 0.000819 -0.000595 0.001706 + 15 H 0.000025 0.000067 -0.000003 + 16 C -0.000379 -0.000263 -0.000559 + 17 H 0.000505 -0.000554 0.000401 + 18 H -0.000011 0.000021 0.000483 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.34629E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.82266E-02 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34629 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36908106 0.02219517 + 2 bnd 2 3 0 0 1.45926298 -0.01319954 + 3 bnd 3 4 0 0 1.57337330 -0.00209924 + 4 bnd 4 6 0 0 1.37147323 0.00155286 + 5 bnd 4 5 0 0 1.34420975 0.00013453 + 6 bnd 4 7 0 0 1.37795222 0.00434885 + 7 bnd 1 8 0 0 1.42499819 0.00003298 + 8 bnd 8 9 0 0 1.16110737 -0.01674411 + 9 bnd 1 10 0 0 1.08581795 -0.00098457 + 10 bnd 2 11 0 0 1.08674439 -0.00037399 + 11 bnd 3 12 0 0 1.22386288 0.00880963 + 12 bnd 13 14 0 0 2.72720250 -0.00276358 + 13 bnd 15 16 0 0 1.08317971 -0.00032926 + 14 bnd 16 18 0 0 1.08425753 -0.00000323 + 15 bnd 16 17 0 0 1.08340295 -0.00067288 + 16 bnd 2 14 0 0 3.61941209 -0.18420607 + 17 bnd 12 13 0 0 3.52841980 -0.43030331 + 18 bnd 3 14 0 0 3.80749768 -0.25152300 + 19 bnd 1 16 0 0 2.60385265 -0.48826027 + 20 bnd 8 16 0 0 2.96784314 -0.24073591 + 21 bnd 2 16 0 0 3.26340083 -0.34032194 + 22 ang 2 1 8 0 121.01182350 -0.00072296 + 23 ang 2 1 10 0 121.74070085 -0.00716715 + 24 ang 2 1 16 0 106.25198137 0.04299906 + 25 ang 8 1 10 0 115.99714081 -0.00532180 + 26 ang 8 1 16 0 89.98011471 0.07707734 + 27 ang 10 1 16 0 84.18037645 0.03014542 + 28 ang 1 2 3 0 126.43255871 0.00715721 + 29 ang 1 2 11 0 119.74880605 -0.01128204 + 30 ang 1 2 14 0 115.96414934 0.00346918 + 31 ang 1 2 16 0 49.99707989 -0.06909884 + 32 ang 3 2 11 0 113.74636470 0.00229654 + 33 ang 3 2 14 0 86.02342425 -0.02977523 + 34 ang 3 2 16 0 110.31397937 0.02962558 + 35 ang 11 2 14 0 67.70531722 0.04620449 + 36 ang 11 2 16 0 108.54704940 0.02099672 + 37 ang 2 3 4 0 118.68234532 0.00617024 + 38 ang 2 3 12 0 122.84835091 -0.00704639 + 39 ang 2 3 14 0 71.49801723 0.01801414 + 40 ang 4 3 12 0 118.46907141 0.00067573 + 41 ang 4 3 14 0 116.99279787 -0.03474888 + 42 ang 12 3 14 0 83.43393156 0.01831860 + 43 ang 3 4 6 0 111.29704004 0.00926522 + 44 ang 3 4 5 0 111.68856804 0.00047987 + 45 ang 3 4 7 0 110.33344823 -0.00336579 + 46 ang 6 4 5 0 108.15196691 -0.00383667 + 47 ang 6 4 7 0 107.21251620 -0.00165784 + 48 ang 5 4 7 0 107.98570925 -0.00132524 + 49 ang 1 8 16 0 61.32494542 -0.10325206 + 50 ang 9 8 16 0 120.00142897 0.09766587 + 51 ang 3 12 13 0 118.92559107 0.01046111 + 52 ang 14 13 12 0 75.07052320 0.02445975 + 53 ang 13 14 2 0 97.84442463 -0.05110972 + 54 ang 13 14 3 0 79.42931356 -0.04547136 + 55 ang 15 16 18 0 119.22039522 -0.00873154 + 56 ang 15 16 17 0 119.46635614 -0.00687336 + 57 ang 15 16 1 0 94.66779897 0.06000735 + 58 ang 15 16 8 0 68.72163649 0.02140762 + 59 ang 15 16 2 0 97.33391070 0.06494216 + 60 ang 18 16 17 0 118.86603607 -0.00525482 + 61 ang 18 16 1 0 95.14753809 0.00363174 + 62 ang 18 16 8 0 96.96385374 0.00893261 + 63 ang 18 16 2 0 113.58678193 0.03119774 + 64 ang 17 16 1 0 95.82302946 0.03091739 + 65 ang 17 16 8 0 118.74509020 0.05907647 + 66 ang 17 16 2 0 73.92903516 -0.00642521 + 67 ang 8 16 2 0 45.64252243 0.04717693 + 68 dih 8 1 2 3 186.85014424 0.10508936 + 69 dih 8 1 2 11 10.14439399 0.12671180 + 70 dih 8 1 2 14 -67.86770369 0.07120968 + 71 dih 8 1 2 16 100.06803945 0.11889077 + 72 dih 10 1 2 3 -6.43589046 -0.07582397 + 73 dih 10 1 2 11 176.85835929 -0.05420152 + 74 dih 10 1 2 14 98.84626161 -0.10970365 + 75 dih 10 1 2 16 266.78200475 -0.06202256 + 76 dih 16 1 2 3 86.78210479 -0.01380141 + 77 dih 16 1 2 11 -89.92364546 0.00782103 + 78 dih 16 1 2 14 192.06425686 -0.04768109 + 79 dih 1 2 3 4 8.36146140 0.01538441 + 80 dih 1 2 3 12 188.53966751 0.02093843 + 81 dih 1 2 3 14 119.61451751 -0.01544229 + 82 dih 11 2 3 4 185.23699532 -0.00576067 + 83 dih 11 2 3 12 5.41520142 -0.00020664 + 84 dih 11 2 3 14 -63.50994858 -0.03658737 + 85 dih 14 2 3 4 248.74694390 0.03082669 + 86 dih 14 2 3 12 68.92515000 0.03638072 + 87 dih 16 2 3 4 63.00088105 -0.05099093 + 88 dih 16 2 3 12 243.17908715 -0.04543690 + 89 dih 16 2 3 14 174.25393715 -0.08181762 + 90 dih 2 3 4 6 55.55900506 -0.04204025 + 91 dih 2 3 4 5 176.54893843 -0.04001308 + 92 dih 2 3 4 7 -63.33374530 -0.04356541 + 93 dih 12 3 4 6 235.38869805 -0.04753863 + 94 dih 12 3 4 5 -3.62136858 -0.04551147 + 95 dih 12 3 4 7 116.49594769 -0.04906380 + 96 dih 14 3 4 6 -27.12861917 -0.04563690 + 97 dih 14 3 4 5 93.86131420 -0.04360973 + 98 dih 14 3 4 7 213.97863048 -0.04716206 + 99 dih 2 1 8 16 250.95391966 -0.09864905 + 100 dih 10 1 8 16 83.51281122 0.07186412 + 101 dih 2 3 12 13 -77.32675447 -0.00618033 + 102 dih 4 3 12 13 102.85109070 -0.00077587 + 103 dih 14 3 12 13 -14.36238971 0.02870862 + 104 dih 12 13 14 2 7.10173763 0.03526769 + 105 dih 12 13 14 3 -5.84869542 0.01179561 + 106 dih 1 2 14 13 195.89195122 -0.03068621 + 107 dih 1 2 14 3 231.07599535 0.00640599 + 108 dih 3 2 14 13 -35.18404413 -0.03709220 + 109 dih 11 2 14 13 82.51175885 -0.04179634 + 110 dih 11 2 14 3 117.69580298 -0.00470413 + 111 dih 3 12 13 14 20.85845533 -0.04626527 + 112 dih 2 3 14 13 144.50252351 -0.05458529 + 113 dih 4 3 14 13 257.92674692 -0.04231316 + 114 dih 4 3 14 2 113.42422341 0.01227213 + 115 dih 12 3 14 13 16.60320720 -0.04095326 + 116 dih 12 3 14 2 232.10068369 0.01363202 + 117 dih 2 1 16 15 97.61072628 0.06252658 + 118 dih 2 1 16 18 217.55341634 0.06325572 + 119 dih 2 1 16 17 -22.68319825 0.06329664 + 120 dih 2 1 16 8 122.44967623 0.01202934 + 121 dih 8 1 16 15 -24.83894995 0.05049724 + 122 dih 8 1 16 18 95.10374011 0.05122637 + 123 dih 8 1 16 17 214.86712552 0.05126730 + 124 dih 8 1 16 2 237.55032377 -0.01202934 + 125 dih 10 1 16 15 219.01680502 0.06372528 + 126 dih 10 1 16 18 -21.04050492 0.06445442 + 127 dih 10 1 16 17 98.72288049 0.06449534 + 128 dih 10 1 16 8 243.85575497 0.01322804 + 129 dih 10 1 16 2 121.40607874 0.00119870 + 130 dih 1 8 16 15 153.30084855 0.06846004 + 131 dih 1 8 16 18 271.99990275 0.04959099 + 132 dih 1 8 16 17 40.44073806 0.05678061 + 133 dih 1 8 16 2 28.38253951 0.00231076 + 134 dih 9 8 16 15 -26.77200911 0.10436724 + 135 dih 9 8 16 18 91.92704510 0.08549819 + 136 dih 9 8 16 17 220.36788041 0.09268780 + 137 dih 9 8 16 1 179.92714235 0.03590720 + 138 dih 9 8 16 2 208.30968186 0.03821796 + 139 dih 1 2 16 15 275.09301407 0.04209598 + 140 dih 1 2 16 18 41.48173532 0.07235420 + 141 dih 1 2 16 17 156.46879783 0.06741992 + 142 dih 1 2 16 8 -34.51961536 0.00332161 + 143 dih 3 2 16 15 154.02579021 0.04927488 + 144 dih 3 2 16 18 280.41451146 0.07953310 + 145 dih 3 2 16 17 35.40157397 0.07459882 + 146 dih 3 2 16 1 238.93277615 0.00717890 + 147 dih 3 2 16 8 204.41316078 0.01050051 + 148 dih 11 2 16 15 28.77755829 0.02240373 + 149 dih 11 2 16 18 155.16627954 0.05266195 + 150 dih 11 2 16 17 270.15334205 0.04772767 + 151 dih 11 2 16 1 113.68454423 -0.01969225 + 152 dih 11 2 16 8 79.16492886 -0.01637064 + +---------------------------------------------------------------------- +Geometry Convergence after Step 58 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48414375 Hartree +energy change 0.00000314 0.00018000 T +constrained gradient max 0.01009940 0.00100000 F +constrained gradient rms 0.00268248 0.00066667 F +gradient max 0.01009940 +gradient rms 0.00268248 +cart. step max 0.03950085 0.01000000 F +cart. step rms 0.01375183 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85936488 -0.62768148 0.05514112 + 2 C 1.61921056 -0.81541939 0.60894578 + 3 C 0.94180956 0.07877823 1.54072356 + 4 C 1.58015579 1.48622534 1.83505426 + 5 F 0.80728600 2.22153088 2.65292435 + 6 F 1.77538694 2.19735596 0.67851178 + 7 F 2.81236267 1.33739406 2.43419870 + 8 C 3.34224770 -1.49486878 -0.96799445 + 9 N 3.71946062 -2.19042972 -1.81861016 + 10 H 3.41071603 0.29741279 0.19322169 + 11 H 1.06888917 -1.72907049 0.40078420 + 12 O -0.10205386 -0.21789306 2.10766698 + 13 I -3.10954178 -0.03329732 0.31351285 + 14 I -1.17731924 -0.24690683 -1.59916211 + 15 H 4.68457106 -2.53453772 1.19174471 + 16 C 4.55762685 -1.59509986 1.71587280 + 17 H 3.90776424 -1.55293043 2.58164987 + 18 H 5.29096336 -0.80892393 1.57525662 + +Total System Charge 0.00000 + + *** GOStep59 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001005 -0.000717 -0.000646 + 2 C -0.002331 0.002494 0.000704 + 3 C -0.000308 0.000202 -0.002029 + 4 C 0.000103 0.000092 0.000075 + 5 F -0.000060 -0.000045 -0.000073 + 6 F -0.000173 0.000150 -0.000131 + 7 F 0.000022 -0.000065 0.000291 + 8 C 0.003815 -0.005472 -0.008168 + 9 N -0.003860 0.005903 0.007742 + 10 H 0.000186 -0.000248 0.000331 + 11 H 0.000203 -0.000034 -0.000301 + 12 O -0.000798 -0.000345 -0.000781 + 13 I 0.000347 -0.000259 0.000399 + 14 I 0.000969 -0.000624 0.001755 + 15 H -0.000028 0.000099 -0.000165 + 16 C 0.000584 -0.000760 0.000414 + 17 H 0.000382 -0.000463 0.000269 + 18 H -0.000058 0.000093 0.000314 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.35519E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.24204E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35519 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37110461 -0.02337785 + 2 bnd 2 3 0 0 1.45831112 0.01402109 + 3 bnd 3 4 0 0 1.57322086 0.00210271 + 4 bnd 4 6 0 0 1.37164590 -0.00183308 + 5 bnd 4 5 0 0 1.34421479 -0.00014841 + 6 bnd 4 7 0 0 1.37820847 -0.00436211 + 7 bnd 1 8 0 0 1.42548098 0.00073015 + 8 bnd 8 9 0 0 1.16174080 0.01511071 + 9 bnd 1 10 0 0 1.08575032 0.00096144 + 10 bnd 2 11 0 0 1.08671211 0.00036334 + 11 bnd 3 12 0 0 1.22437312 -0.00900140 + 12 bnd 13 14 0 0 2.72716675 0.00230054 + 13 bnd 15 16 0 0 1.08322139 0.00035015 + 14 bnd 16 18 0 0 1.08426378 0.00011633 + 15 bnd 16 17 0 0 1.08336033 0.00053645 + 16 bnd 2 14 0 0 3.60825802 0.17243806 + 17 bnd 12 13 0 0 3.50685732 0.39189601 + 18 bnd 3 14 0 0 3.80205992 0.21299108 + 19 bnd 1 16 0 0 2.56476545 0.50009926 + 20 bnd 8 16 0 0 2.94793762 0.24134105 + 21 bnd 2 16 0 0 3.23534842 0.34377435 + 22 ang 2 1 8 0 120.86429187 0.00144078 + 23 ang 2 1 10 0 121.64159166 0.00757190 + 24 ang 2 1 16 0 106.60210985 -0.04612785 + 25 ang 8 1 10 0 115.95029294 0.00488824 + 26 ang 8 1 16 0 90.62937157 -0.08121582 + 27 ang 10 1 16 0 84.42146599 -0.03073975 + 28 ang 1 2 3 0 126.46020758 -0.00712928 + 29 ang 1 2 11 0 119.72205368 0.01151178 + 30 ang 1 2 14 0 115.61129143 0.00288135 + 31 ang 1 2 16 0 49.43643548 0.07245684 + 32 ang 3 2 11 0 113.74597556 -0.00296710 + 33 ang 3 2 14 0 86.23777878 0.01952457 + 34 ang 3 2 16 0 110.55103121 -0.03209054 + 35 ang 11 2 14 0 67.83715329 -0.03840083 + 36 ang 11 2 16 0 108.83590708 -0.02531285 + 37 ang 2 3 4 0 118.66070830 -0.00375051 + 38 ang 2 3 12 0 122.90953489 0.00389409 + 39 ang 2 3 14 0 71.25923539 -0.00938884 + 40 ang 4 3 12 0 118.42958512 0.00002694 + 41 ang 4 3 14 0 117.21254821 0.02247288 + 42 ang 12 3 14 0 83.48032682 -0.01514267 + 43 ang 3 4 6 0 111.33526519 -0.00841299 + 44 ang 3 4 5 0 111.71016708 -0.00081890 + 45 ang 3 4 7 0 110.33421005 0.00300308 + 46 ang 6 4 5 0 108.13499794 0.00356053 + 47 ang 6 4 7 0 107.17457807 0.00190968 + 48 ang 5 4 7 0 107.97600945 0.00119107 + 49 ang 1 8 16 0 60.45489444 0.10745213 + 50 ang 9 8 16 0 120.82245442 -0.10173354 + 51 ang 3 12 13 0 118.78404016 -0.00808576 + 52 ang 14 13 12 0 75.34925037 -0.02507450 + 53 ang 13 14 2 0 97.60070236 0.04446585 + 54 ang 13 14 3 0 78.98845108 0.04443606 + 55 ang 15 16 18 0 119.13182397 0.00939891 + 56 ang 15 16 17 0 119.38907329 0.00755429 + 57 ang 15 16 1 0 95.24517930 -0.06522284 + 58 ang 15 16 8 0 68.73302218 -0.01970686 + 59 ang 15 16 2 0 98.62055913 -0.07488393 + 60 ang 18 16 17 0 118.75917971 0.00522559 + 61 ang 18 16 1 0 95.18494237 -0.00488508 + 62 ang 18 16 8 0 97.82341412 -0.01591353 + 63 ang 18 16 2 0 113.27631245 -0.03303336 + 64 ang 17 16 1 0 96.06120703 -0.03042662 + 65 ang 17 16 8 0 118.61607394 -0.05926182 + 66 ang 17 16 2 0 73.69415457 0.01252954 + 67 ang 8 16 2 0 46.04252616 -0.04741402 + 68 dih 8 1 2 3 187.72096277 -0.11290227 + 69 dih 8 1 2 11 11.00378134 -0.12958638 + 70 dih 8 1 2 14 -66.98809896 -0.08825197 + 71 dih 8 1 2 16 101.04278028 -0.12566750 + 72 dih 10 1 2 3 -7.02412026 0.07740988 + 73 dih 10 1 2 11 176.25869831 0.06072577 + 74 dih 10 1 2 14 98.26681801 0.10206017 + 75 dih 10 1 2 16 266.29769725 0.06464465 + 76 dih 16 1 2 3 86.67818249 0.01276523 + 77 dih 16 1 2 11 -90.03899894 -0.00391888 + 78 dih 16 1 2 14 191.96912076 0.03741553 + 79 dih 1 2 3 4 7.94274790 -0.00478414 + 80 dih 1 2 3 12 188.09600293 -0.00952811 + 81 dih 1 2 3 14 119.34282003 0.01631834 + 82 dih 11 2 3 4 184.82830059 0.01175663 + 83 dih 11 2 3 12 4.98155562 0.00701266 + 84 dih 11 2 3 14 -63.77162727 0.03285911 + 85 dih 14 2 3 4 248.59992786 -0.02110248 + 86 dih 14 2 3 12 68.75318290 -0.02584645 + 87 dih 16 2 3 4 62.03420007 0.06415105 + 88 dih 16 2 3 12 242.18745510 0.05940709 + 89 dih 16 2 3 14 173.43427220 0.08525353 + 90 dih 2 3 4 6 55.62661212 0.03237432 + 91 dih 2 3 4 5 176.63651663 0.03035381 + 92 dih 2 3 4 7 -63.24365569 0.03328802 + 93 dih 12 3 4 6 235.48030591 0.03700117 + 94 dih 12 3 4 5 -3.50978958 0.03498067 + 95 dih 12 3 4 7 116.61003810 0.03791488 + 96 dih 14 3 4 6 -26.86577931 0.03203676 + 97 dih 14 3 4 5 94.14412519 0.03001626 + 98 dih 14 3 4 7 214.26395288 0.03295047 + 99 dih 2 1 8 16 250.15680325 0.10489628 + 100 dih 10 1 8 16 84.10124565 -0.07450676 + 101 dih 2 3 12 13 -77.61123975 0.00914862 + 102 dih 4 3 12 13 102.54167936 0.00451073 + 103 dih 14 3 12 13 -14.94351175 -0.01278902 + 104 dih 12 13 14 2 6.61625446 -0.02069414 + 105 dih 12 13 14 3 -6.09354033 -0.00502598 + 106 dih 1 2 14 13 196.67851783 0.01415668 + 107 dih 1 2 14 3 231.02982346 -0.00175172 + 108 dih 3 2 14 13 -34.35130563 0.01590839 + 109 dih 11 2 14 13 83.19934416 0.02060167 + 110 dih 11 2 14 3 117.55064979 0.00469327 + 111 dih 3 12 13 14 21.66515925 0.02417537 + 112 dih 2 3 14 13 145.26381708 0.03139503 + 113 dih 4 3 14 13 258.53305032 0.02410135 + 114 dih 4 3 14 2 113.26923324 -0.00729368 + 115 dih 12 3 14 13 17.22171693 0.02282155 + 116 dih 12 3 14 2 231.95789986 -0.00857348 + 117 dih 2 1 16 15 99.44283463 -0.07708820 + 118 dih 2 1 16 18 219.39035826 -0.07807225 + 119 dih 2 1 16 17 -20.90973063 -0.07821220 + 120 dih 2 1 16 8 122.59045426 -0.01200421 + 121 dih 8 1 16 15 -23.14761962 -0.06508399 + 122 dih 8 1 16 18 96.79990400 -0.06606805 + 123 dih 8 1 16 17 216.49981511 -0.06620799 + 124 dih 8 1 16 2 237.40954574 0.01200421 + 125 dih 10 1 16 15 220.83605889 -0.07820539 + 126 dih 10 1 16 18 -19.21641749 -0.07918945 + 127 dih 10 1 16 17 100.48349363 -0.07932939 + 128 dih 10 1 16 8 243.98367851 -0.01312140 + 129 dih 10 1 16 2 121.39322426 -0.00111719 + 130 dih 1 8 16 15 155.16153612 -0.08408640 + 131 dih 1 8 16 18 273.44440816 -0.06281476 + 132 dih 1 8 16 17 42.36107928 -0.07417326 + 133 dih 1 8 16 2 28.38139102 -0.00247335 + 134 dih 9 8 16 15 -24.92628001 -0.11497574 + 135 dih 9 8 16 18 93.35659203 -0.09370410 + 136 dih 9 8 16 17 222.27326315 -0.10506261 + 137 dih 9 8 16 1 179.91218387 -0.03088935 + 138 dih 9 8 16 2 208.29357489 -0.03336269 + 139 dih 1 2 16 15 276.51431380 -0.05409683 + 140 dih 1 2 16 18 43.47201954 -0.08949486 + 141 dih 1 2 16 17 158.29825404 -0.08119857 + 142 dih 1 2 16 8 -34.46696171 -0.00339008 + 143 dih 3 2 16 15 155.55013755 -0.06268211 + 144 dih 3 2 16 18 282.50784329 -0.09808014 + 145 dih 3 2 16 17 37.33407779 -0.08978385 + 146 dih 3 2 16 1 239.03582375 -0.00858528 + 147 dih 3 2 16 8 204.56886204 -0.01197536 + 148 dih 11 2 16 15 29.93955456 -0.03170319 + 149 dih 11 2 16 18 156.89726030 -0.06710123 + 150 dih 11 2 16 17 271.72349480 -0.05880494 + 151 dih 11 2 16 1 113.42524077 0.02239363 + 152 dih 11 2 16 8 78.95827905 0.01900355 + +---------------------------------------------------------------------- +Geometry Convergence after Step 59 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48416107 Hartree +energy change -0.00001732 0.00018000 T +constrained gradient max 0.00817017 0.00100000 F +constrained gradient rms 0.00214110 0.00066667 F +gradient max 0.00817017 +gradient rms 0.00214110 +cart. step max 0.04425322 0.01000000 F +cart. step rms 0.01506579 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.85744344 -0.63774736 0.06340707 + 2 C 1.61741580 -0.82414880 0.62164372 + 3 C 0.94042269 0.07446034 1.54828622 + 4 C 1.58600834 1.47828905 1.84349377 + 5 F 0.81809392 2.21715538 2.66283551 + 6 F 1.78418616 2.18944964 0.68727315 + 7 F 2.81847103 1.32301263 2.44079621 + 8 C 3.33132164 -1.50432930 -0.96506345 + 9 N 3.70587243 -2.19707531 -1.82208298 + 10 H 3.40345384 0.29216035 0.18963561 + 11 H 1.06720545 -1.73895046 0.41840053 + 12 O -0.10903302 -0.21390585 2.10991975 + 13 I -3.09395562 0.01095589 0.29098324 + 14 I -1.16022151 -0.28240847 -1.60974454 + 15 H 4.71175662 -2.50606051 1.17125781 + 16 C 4.55053913 -1.57586868 1.70251889 + 17 H 3.89559234 -1.56446548 2.56541802 + 18 H 5.26432789 -0.76888482 1.58046401 + +Total System Charge 0.00000 + + *** GOStep60 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000242 0.000139 -0.000899 + 2 C -0.001369 0.002363 0.000002 + 3 C -0.000610 0.000012 -0.001757 + 4 C -0.000002 0.000106 0.000089 + 5 F -0.000106 0.000003 -0.000003 + 6 F -0.000011 0.000023 -0.000078 + 7 F 0.000004 -0.000088 0.000089 + 8 C 0.000442 -0.000872 -0.001615 + 9 N -0.000686 0.000841 0.001191 + 10 H 0.000233 -0.000246 0.000589 + 11 H 0.000096 0.000003 -0.000309 + 12 O -0.000700 -0.000110 -0.000841 + 13 I 0.000285 -0.000224 0.000464 + 14 I 0.001007 -0.000646 0.001724 + 15 H -0.000031 0.000040 -0.000295 + 16 C 0.001604 -0.001071 0.001313 + 17 H 0.000216 -0.000396 0.000157 + 18 H -0.000128 0.000123 0.000179 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.35516E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35516 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37260417 -0.02370321 + 2 bnd 2 3 0 0 1.45756110 0.01385199 + 3 bnd 3 4 0 0 1.57310629 0.00180728 + 4 bnd 4 6 0 0 1.37181265 -0.00209515 + 5 bnd 4 5 0 0 1.34422353 0.00009822 + 6 bnd 4 7 0 0 1.37834874 -0.00423366 + 7 bnd 1 8 0 0 1.42593002 0.00238667 + 8 bnd 8 9 0 0 1.16390197 0.02266390 + 9 bnd 1 10 0 0 1.08572066 0.00099413 + 10 bnd 2 11 0 0 1.08669283 0.00039883 + 11 bnd 3 12 0 0 1.22472224 -0.00895136 + 12 bnd 13 14 0 0 2.72729837 0.00218844 + 13 bnd 15 16 0 0 1.08327570 0.00066675 + 14 bnd 16 18 0 0 1.08425769 0.00009916 + 15 bnd 16 17 0 0 1.08336524 0.00053405 + 16 bnd 2 14 0 0 3.60386531 0.15452031 + 17 bnd 12 13 0 0 3.50269264 0.33316945 + 18 bnd 3 14 0 0 3.80962198 0.15290689 + 19 bnd 1 16 0 0 2.53640143 0.49921802 + 20 bnd 8 16 0 0 2.93387197 0.23733569 + 21 bnd 2 16 0 0 3.21505620 0.34039537 + 22 ang 2 1 8 0 120.73289788 0.00068168 + 23 ang 2 1 10 0 121.55762539 0.00730530 + 24 ang 2 1 16 0 106.85758107 -0.04725352 + 25 ang 8 1 10 0 115.92803409 0.00604411 + 26 ang 8 1 16 0 91.11689187 -0.08281801 + 27 ang 10 1 16 0 84.60362344 -0.02932621 + 28 ang 1 2 3 0 126.47289578 -0.00783098 + 29 ang 1 2 11 0 119.71383749 0.01138204 + 30 ang 1 2 14 0 115.09161117 0.01513292 + 31 ang 1 2 16 0 49.02648760 0.07330174 + 32 ang 3 2 11 0 113.74902277 -0.00262590 + 33 ang 3 2 14 0 86.73081505 0.00348976 + 34 ang 3 2 16 0 110.74168558 -0.03420585 + 35 ang 11 2 14 0 67.69759294 -0.02956337 + 36 ang 11 2 16 0 109.14536965 -0.02863667 + 37 ang 2 3 4 0 118.61127888 -0.00273920 + 38 ang 2 3 12 0 122.98239964 0.00045907 + 39 ang 2 3 14 0 70.81296996 0.00435245 + 40 ang 4 3 12 0 118.40627300 0.00239120 + 41 ang 4 3 14 0 117.73922935 0.00586141 + 42 ang 12 3 14 0 83.43065180 -0.01245686 + 43 ang 3 4 6 0 111.33034142 -0.00764919 + 44 ang 3 4 5 0 111.74358047 -0.00023712 + 45 ang 3 4 7 0 110.34931687 0.00080231 + 46 ang 6 4 5 0 108.13845813 0.00430185 + 47 ang 6 4 7 0 107.12571333 0.00109865 + 48 ang 5 4 7 0 107.97432029 0.00210581 + 49 ang 1 8 16 0 59.80962634 0.10839402 + 50 ang 9 8 16 0 121.41652477 -0.10241104 + 51 ang 3 12 13 0 118.48781133 -0.00187340 + 52 ang 14 13 12 0 75.56901592 -0.02742983 + 53 ang 13 14 2 0 97.53504269 0.03557530 + 54 ang 13 14 3 0 78.64777306 0.04399983 + 55 ang 15 16 18 0 119.07244263 0.01017291 + 56 ang 15 16 17 0 119.31622054 0.00763226 + 57 ang 15 16 1 0 95.73981792 -0.06991195 + 58 ang 15 16 8 0 68.70781854 -0.01700072 + 59 ang 15 16 2 0 99.88487367 -0.08564588 + 60 ang 18 16 17 0 118.67327705 0.00503021 + 61 ang 18 16 1 0 95.24503181 -0.00601649 + 62 ang 18 16 8 0 98.80513985 -0.02385127 + 63 ang 18 16 2 0 112.87523971 -0.03430354 + 64 ang 17 16 1 0 96.15883090 -0.02760653 + 65 ang 17 16 8 0 118.21093963 -0.05646085 + 66 ang 17 16 2 0 73.36824158 0.02151018 + 67 ang 8 16 2 0 46.33003478 -0.04685016 + 68 dih 8 1 2 3 188.39800609 -0.11754286 + 69 dih 8 1 2 11 11.50417414 -0.12843300 + 70 dih 8 1 2 14 -66.06612724 -0.10602749 + 71 dih 8 1 2 16 101.76204573 -0.12842462 + 72 dih 10 1 2 3 -7.42308521 0.07460768 + 73 dih 10 1 2 11 175.68308284 0.06371754 + 74 dih 10 1 2 14 98.11278146 0.08612305 + 75 dih 10 1 2 16 265.94095443 0.06372591 + 76 dih 16 1 2 3 86.63596036 0.01088177 + 77 dih 16 1 2 11 -90.25787160 -0.00000837 + 78 dih 16 1 2 14 192.17182703 0.02239714 + 79 dih 1 2 3 4 7.26559712 0.01126680 + 80 dih 1 2 3 12 187.34705470 0.00811717 + 81 dih 1 2 3 14 119.07738662 0.02049687 + 82 dih 11 2 3 4 184.31841282 0.02232995 + 83 dih 11 2 3 12 4.39987040 0.01918031 + 84 dih 11 2 3 14 -63.86979768 0.03156002 + 85 dih 14 2 3 4 248.18821050 -0.00923007 + 86 dih 14 2 3 12 68.26966808 -0.01237971 + 87 dih 16 2 3 4 60.96750707 0.07990560 + 88 dih 16 2 3 12 241.04896465 0.07675596 + 89 dih 16 2 3 14 172.77929657 0.08913567 + 90 dih 2 3 4 6 55.98053553 0.01702808 + 91 dih 2 3 4 5 177.01466318 0.01694461 + 92 dih 2 3 4 7 -62.83537732 0.01994466 + 93 dih 12 3 4 6 235.90285253 0.01999130 + 94 dih 12 3 4 5 -3.06301983 0.01990783 + 95 dih 12 3 4 7 117.08693967 0.02290788 + 96 dih 14 3 4 6 -26.19598001 0.00941632 + 97 dih 14 3 4 5 94.83814763 0.00933285 + 98 dih 14 3 4 7 214.98810713 0.01233290 + 99 dih 2 1 8 16 249.57199636 0.10723972 + 100 dih 10 1 8 16 84.54220866 -0.07383179 + 101 dih 2 3 12 13 -77.91102878 0.01515242 + 102 dih 4 3 12 13 102.17027065 0.01213374 + 103 dih 14 3 12 13 -15.88832459 0.01202709 + 104 dih 12 13 14 2 5.71844196 0.00144271 + 105 dih 12 13 14 3 -6.49118876 0.00560307 + 106 dih 1 2 14 13 198.02064033 -0.00961815 + 107 dih 1 2 14 3 230.89762025 0.00622942 + 108 dih 3 2 14 13 -32.87697992 -0.01584756 + 109 dih 11 2 14 13 84.47352930 -0.00831325 + 110 dih 11 2 14 3 117.35050922 0.00753431 + 111 dih 3 12 13 14 23.09591966 -0.01022520 + 112 dih 2 3 14 13 146.70922561 -0.00300857 + 113 dih 4 3 14 13 259.65545870 -0.00553658 + 114 dih 4 3 14 2 112.94623309 -0.00252800 + 115 dih 12 3 14 13 18.37235601 -0.00567556 + 116 dih 12 3 14 2 231.66313040 -0.00266699 + 117 dih 2 1 16 15 101.40458990 -0.09459864 + 118 dih 2 1 16 18 221.38105839 -0.09563625 + 119 dih 2 1 16 17 -18.97985801 -0.09565714 + 120 dih 2 1 16 8 122.68306481 -0.01304431 + 121 dih 8 1 16 15 -21.27847491 -0.08155432 + 122 dih 8 1 16 18 98.69799357 -0.08259194 + 123 dih 8 1 16 17 218.33707718 -0.08261283 + 124 dih 8 1 16 2 237.31693519 0.01304431 + 125 dih 10 1 16 15 222.78149305 -0.09581303 + 126 dih 10 1 16 18 -17.24203846 -0.09685065 + 127 dih 10 1 16 17 102.39704514 -0.09687154 + 128 dih 10 1 16 8 244.05996796 -0.01425871 + 129 dih 10 1 16 2 121.37690315 -0.00121440 + 130 dih 1 8 16 15 157.19882393 -0.10131768 + 131 dih 1 8 16 18 275.06214797 -0.07754091 + 132 dih 1 8 16 17 44.41402192 -0.09341720 + 133 dih 1 8 16 2 28.38743049 -0.00207052 + 134 dih 9 8 16 15 -23.20747865 -0.14112973 + 135 dih 9 8 16 18 94.65584538 -0.11735296 + 136 dih 9 8 16 17 224.00771933 -0.13322925 + 137 dih 9 8 16 1 179.59369741 -0.03981205 + 138 dih 9 8 16 2 207.98112791 -0.04188258 + 139 dih 1 2 16 15 278.09413806 -0.06900905 + 140 dih 1 2 16 18 45.60124347 -0.10984308 + 141 dih 1 2 16 17 160.27675078 -0.09654384 + 142 dih 1 2 16 8 -34.43231498 -0.00428911 + 143 dih 3 2 16 15 157.23015002 -0.07797378 + 144 dih 3 2 16 18 284.73725544 -0.11880780 + 145 dih 3 2 16 17 39.41276274 -0.10550857 + 146 dih 3 2 16 1 239.13601196 -0.00896472 + 147 dih 3 2 16 8 204.70369699 -0.01325383 + 148 dih 11 2 16 15 31.26247584 -0.04471645 + 149 dih 11 2 16 18 158.76958126 -0.08555047 + 150 dih 11 2 16 17 273.44508857 -0.07225124 + 151 dih 11 2 16 1 113.16833779 0.02429260 + 152 dih 11 2 16 8 78.73602281 0.02000349 + +---------------------------------------------------------------------- +Geometry Convergence after Step 60 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48423750 Hartree +energy change -0.00007643 0.00018000 T +constrained gradient max 0.00236385 0.00100000 F +constrained gradient rms 0.00074980 0.00066667 F +gradient max 0.00236385 +gradient rms 0.00074980 +cart. step max 0.04390890 0.01000000 F +cart. step rms 0.01410817 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.84384581 -0.63002893 0.05272724 + 2 C 1.61291153 -0.82234728 0.62287437 + 3 C 0.94003385 0.07571674 1.55465071 + 4 C 1.59012589 1.47717589 1.85221140 + 5 F 0.83479004 2.20899195 2.68930853 + 6 F 1.76919878 2.19645213 0.69799461 + 7 F 2.83179573 1.31881612 2.42829791 + 8 C 3.32418867 -1.50437107 -0.96529989 + 9 N 3.71005819 -2.19972204 -1.81874206 + 10 H 3.39208909 0.29853506 0.17996513 + 11 H 1.06244897 -1.73768271 0.42260421 + 12 O -0.10947263 -0.21101220 2.11571544 + 13 I -3.12251313 0.05013404 0.25391235 + 14 I -1.18312622 -0.32631738 -1.62676882 + 15 H 4.73285433 -2.50427992 1.17055390 + 16 C 4.57082081 -1.57894093 1.71001419 + 17 H 3.90984545 -1.57291915 2.56844869 + 18 H 5.27900541 -0.76656208 1.59097465 + +Total System Charge 0.00000 + + *** GOStep61 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000963 0.000367 -0.000554 + 2 C -0.001262 0.002258 0.000736 + 3 C 0.000009 -0.000282 -0.001534 + 4 C -0.000075 -0.000044 0.000092 + 5 F -0.000039 0.000033 0.000087 + 6 F 0.000118 -0.000060 0.000013 + 7 F -0.000069 -0.000017 -0.000172 + 8 C -0.003199 0.004329 0.006042 + 9 N 0.002939 -0.004901 -0.006285 + 10 H -0.000058 -0.000003 0.000458 + 11 H 0.000112 0.000022 -0.000428 + 12 O -0.000639 -0.000089 -0.000638 + 13 I -0.000031 -0.000168 0.000090 + 14 I 0.000716 -0.000582 0.001547 + 15 H 0.000034 -0.000107 -0.000133 + 16 C 0.000153 -0.000303 0.000017 + 17 H 0.000285 -0.000485 0.000322 + 18 H 0.000044 0.000033 0.000340 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34671E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.11375E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34671 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37012894 -0.02396727 + 2 bnd 2 3 0 0 1.45859196 0.01463163 + 3 bnd 3 4 0 0 1.57329265 0.00183273 + 4 bnd 4 6 0 0 1.37172950 -0.00219905 + 5 bnd 4 5 0 0 1.34417952 0.00000615 + 6 bnd 4 7 0 0 1.37793231 -0.00391171 + 7 bnd 1 8 0 0 1.42533599 0.00337745 + 8 bnd 8 9 0 0 1.16652124 0.00751787 + 9 bnd 1 10 0 0 1.08581364 0.00084518 + 10 bnd 2 11 0 0 1.08671805 0.00037249 + 11 bnd 3 12 0 0 1.22412049 -0.00872669 + 12 bnd 13 14 0 0 2.72761781 0.00071044 + 13 bnd 15 16 0 0 1.08329337 0.00011320 + 14 bnd 16 18 0 0 1.08427637 -0.00001220 + 15 bnd 16 17 0 0 1.08343642 0.00024443 + 16 bnd 2 14 0 0 3.62281207 0.13470627 + 17 bnd 12 13 0 0 3.55146746 0.28024103 + 18 bnd 3 14 0 0 3.84589006 0.12082028 + 19 bnd 1 16 0 0 2.57477700 0.48665168 + 20 bnd 8 16 0 0 2.95244945 0.22310632 + 21 bnd 2 16 0 0 3.24091564 0.32112740 + 22 ang 2 1 8 0 120.92229647 0.00237896 + 23 ang 2 1 10 0 121.66109697 0.00836231 + 24 ang 2 1 16 0 106.44003714 -0.05086629 + 25 ang 8 1 10 0 115.98454357 0.00348601 + 26 ang 8 1 16 0 90.43635473 -0.08428807 + 27 ang 10 1 16 0 84.32315770 -0.02661452 + 28 ang 1 2 3 0 126.43136124 -0.00635443 + 29 ang 1 2 11 0 119.77646742 0.01170264 + 30 ang 1 2 14 0 114.56717879 0.01163985 + 31 ang 1 2 16 0 49.63900980 0.07524507 + 32 ang 3 2 11 0 113.74438595 -0.00489587 + 33 ang 3 2 14 0 87.49782979 -0.00170157 + 34 ang 3 2 16 0 110.51706184 -0.03423033 + 35 ang 11 2 14 0 67.04239603 -0.01679517 + 36 ang 11 2 16 0 109.11642786 -0.03385617 + 37 ang 2 3 4 0 118.59799150 0.00137580 + 38 ang 2 3 12 0 122.96276200 -0.00211169 + 39 ang 2 3 14 0 70.23671121 0.00779987 + 40 ang 4 3 12 0 118.43921711 0.00082062 + 41 ang 4 3 14 0 118.53448253 -0.00787760 + 42 ang 12 3 14 0 83.18606774 -0.00260336 + 43 ang 3 4 6 0 111.21614787 -0.00644904 + 44 ang 3 4 5 0 111.75027253 -0.00193814 + 45 ang 3 4 7 0 110.42875034 0.00162460 + 46 ang 6 4 5 0 108.17301187 0.00308373 + 47 ang 6 4 7 0 107.12230631 0.00284902 + 48 ang 5 4 7 0 107.97300283 0.00129873 + 49 ang 1 8 16 0 60.69848890 0.10834628 + 50 ang 9 8 16 0 120.54491882 -0.10199800 + 51 ang 3 12 13 0 118.02602465 -0.00830726 + 52 ang 14 13 12 0 75.40920015 -0.02071282 + 53 ang 13 14 2 0 98.01879079 0.02482722 + 54 ang 13 14 3 0 78.91460994 0.03568373 + 55 ang 15 16 18 0 119.18459485 0.01070954 + 56 ang 15 16 17 0 119.37758971 0.00894786 + 57 ang 15 16 1 0 95.42810443 -0.07073647 + 58 ang 15 16 8 0 68.49959599 -0.00983076 + 59 ang 15 16 2 0 99.72275361 -0.09372120 + 60 ang 18 16 17 0 118.76943555 0.00424271 + 61 ang 18 16 1 0 95.23777684 -0.00715888 + 62 ang 18 16 8 0 99.05453729 -0.03334667 + 63 ang 18 16 2 0 112.60459516 -0.03420417 + 64 ang 17 16 1 0 95.66712280 -0.03040545 + 65 ang 17 16 8 0 117.40114367 -0.05859255 + 66 ang 17 16 2 0 73.00323388 0.02530767 + 67 ang 8 16 2 0 45.95546005 -0.04381710 + 68 dih 8 1 2 3 187.53172876 -0.12088957 + 69 dih 8 1 2 11 10.21079578 -0.12602912 + 70 dih 8 1 2 14 -66.34179213 -0.11823251 + 71 dih 8 1 2 16 100.72008181 -0.13214474 + 72 dih 10 1 2 3 -6.67396846 0.07381347 + 73 dih 10 1 2 11 176.00509856 0.06867392 + 74 dih 10 1 2 14 99.45251066 0.07647053 + 75 dih 10 1 2 16 266.51438460 0.06255830 + 76 dih 16 1 2 3 86.81164694 0.01125517 + 77 dih 16 1 2 11 -90.50928604 0.00611563 + 78 dih 16 1 2 14 192.93812606 0.01391223 + 79 dih 1 2 3 4 6.53936737 0.01779717 + 80 dih 1 2 3 12 186.47595370 0.01541233 + 81 dih 1 2 3 14 119.01163854 0.01276186 + 82 dih 11 2 3 4 183.99907070 0.02356961 + 83 dih 11 2 3 12 3.93565703 0.02118476 + 84 dih 11 2 3 14 -63.52865813 0.01853429 + 85 dih 14 2 3 4 247.52772884 0.00503531 + 86 dih 14 2 3 12 67.46431516 0.00265047 + 87 dih 16 2 3 4 60.86333955 0.08878004 + 88 dih 16 2 3 12 240.79992588 0.08639520 + 89 dih 16 2 3 14 173.33561072 0.08374473 + 90 dih 2 3 4 6 56.80485747 0.00683358 + 91 dih 2 3 4 5 177.80800759 0.00478926 + 92 dih 2 3 4 7 -61.98544653 0.00625054 + 93 dih 12 3 4 6 236.86536496 0.00903399 + 94 dih 12 3 4 5 -2.13148491 0.00698967 + 95 dih 12 3 4 7 118.07506097 0.00845094 + 96 dih 14 3 4 6 -25.03507527 0.00172303 + 97 dih 14 3 4 5 95.96807486 -0.00032128 + 98 dih 14 3 4 7 216.17462074 0.00113999 + 99 dih 2 1 8 16 250.45943991 0.11237379 + 100 dih 10 1 8 16 83.89605281 -0.07126479 + 101 dih 2 3 12 13 -78.00755941 0.01157105 + 102 dih 4 3 12 13 101.92912233 0.00918174 + 103 dih 14 3 12 13 -16.91287145 0.01952969 + 104 dih 12 13 14 2 4.57285904 0.00943965 + 105 dih 12 13 14 3 -6.92081836 0.00850517 + 106 dih 1 2 14 13 199.61287325 -0.01878724 + 107 dih 1 2 14 3 230.68256315 0.00735437 + 108 dih 3 2 14 13 -31.06968990 -0.02614160 + 109 dih 11 2 14 13 86.07387440 -0.02422027 + 110 dih 11 2 14 3 117.14356431 0.00192133 + 111 dih 3 12 13 14 24.88911139 -0.02129547 + 112 dih 2 3 14 13 148.61738971 -0.01680128 + 113 dih 4 3 14 13 261.17308119 -0.01339275 + 114 dih 4 3 14 2 112.55569148 0.00340853 + 115 dih 12 3 14 13 19.92101963 -0.01419880 + 116 dih 12 3 14 2 231.30362993 0.00260248 + 117 dih 2 1 16 15 101.78014851 -0.11270299 + 118 dih 2 1 16 18 221.81894122 -0.11344410 + 119 dih 2 1 16 17 -18.52614623 -0.11484503 + 120 dih 2 1 16 8 122.55048456 -0.01162633 + 121 dih 8 1 16 15 -20.77033605 -0.10107665 + 122 dih 8 1 16 18 99.26845666 -0.10181777 + 123 dih 8 1 16 17 218.92336921 -0.10321870 + 124 dih 8 1 16 2 237.44951544 0.01162633 + 125 dih 10 1 16 15 223.15489266 -0.11261325 + 126 dih 10 1 16 18 -16.80631463 -0.11335437 + 127 dih 10 1 16 17 102.84859792 -0.11475530 + 128 dih 10 1 16 8 243.92522871 -0.01153660 + 129 dih 10 1 16 2 121.37474415 0.00008973 + 130 dih 1 8 16 15 157.70126553 -0.11976200 + 131 dih 1 8 16 18 275.60141887 -0.09463936 + 132 dih 1 8 16 17 44.76645077 -0.11732067 + 133 dih 1 8 16 2 28.39133122 -0.00215775 + 134 dih 9 8 16 15 -23.16152757 -0.13698520 + 135 dih 9 8 16 18 94.73862577 -0.11186257 + 136 dih 9 8 16 17 223.90365767 -0.13454388 + 137 dih 9 8 16 1 179.13720690 -0.01722321 + 138 dih 9 8 16 2 207.52853812 -0.01938096 + 139 dih 1 2 16 15 278.60234971 -0.08565629 + 140 dih 1 2 16 18 45.99240742 -0.13052201 + 141 dih 1 2 16 17 160.69324138 -0.11583347 + 142 dih 1 2 16 8 -34.47929086 -0.00359487 + 143 dih 3 2 16 15 157.66513717 -0.09637129 + 144 dih 3 2 16 18 285.05519487 -0.14123700 + 145 dih 3 2 16 17 39.75602883 -0.12654847 + 146 dih 3 2 16 1 239.06278746 -0.01071500 + 147 dih 3 2 16 8 204.58349660 -0.01430987 + 148 dih 11 2 16 15 31.88141377 -0.05781379 + 149 dih 11 2 16 18 159.27147148 -0.10267951 + 150 dih 11 2 16 17 273.97230544 -0.08799098 + 151 dih 11 2 16 1 113.27906406 0.02784250 + 152 dih 11 2 16 8 78.79977320 0.02424763 + +---------------------------------------------------------------------- +Geometry Convergence after Step 61 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48424499 Hartree +energy change -0.00000748 0.00018000 T +constrained gradient max 0.00629271 0.00100000 F +constrained gradient rms 0.00168838 0.00066667 F +gradient max 0.00629271 +gradient rms 0.00168838 +cart. step max 0.04123869 0.01000000 F +cart. step rms 0.01362511 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.82958518 -0.62041057 0.03783135 + 2 C 1.61049888 -0.82011222 0.62225020 + 3 C 0.94105808 0.07576680 1.56104394 + 4 C 1.58941035 1.47763812 1.86198588 + 5 F 0.84083396 2.19793138 2.71487074 + 6 F 1.74688525 2.20651327 0.71076146 + 7 F 2.83898054 1.32279131 2.42067965 + 8 C 3.31970566 -1.50298805 -0.96684732 + 9 N 3.70402021 -2.21037971 -1.80565284 + 10 H 3.38160232 0.30568528 0.16702020 + 11 H 1.06133269 -1.73750228 0.42779296 + 12 O -0.10625189 -0.21379512 2.12310453 + 13 I -3.13954261 0.09137273 0.21787556 + 14 I -1.19966044 -0.36270314 -1.64508026 + 15 H 4.75036810 -2.50746972 1.17113499 + 16 C 4.59398073 -1.58467588 1.71632035 + 17 H 3.92689851 -1.57582048 2.56992795 + 18 H 5.29919503 -0.77020349 1.59442320 + +Total System Charge 0.00000 + + *** GOStep62 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000310 -0.000964 -0.001064 + 2 C 0.000011 0.002175 0.000970 + 3 C 0.000230 -0.000379 -0.001017 + 4 C 0.000092 -0.000146 0.000015 + 5 F 0.000112 -0.000147 -0.000034 + 6 F -0.000276 0.000152 0.000056 + 7 F -0.000061 0.000152 0.000230 + 8 C 0.003296 -0.003605 -0.004546 + 9 N -0.002756 0.004060 0.005313 + 10 H 0.000121 -0.000292 0.000169 + 11 H 0.000184 0.000041 -0.000391 + 12 O -0.000215 0.000086 -0.000599 + 13 I -0.000257 -0.000145 -0.000327 + 14 I 0.000411 -0.000485 0.001451 + 15 H 0.000068 -0.000048 0.000014 + 16 C -0.001047 0.000036 -0.000991 + 17 H 0.000320 -0.000452 0.000335 + 18 H 0.000075 -0.000038 0.000416 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.35650E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35650 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36660073 -0.02518256 + 2 bnd 2 3 0 0 1.46016571 0.01573835 + 3 bnd 3 4 0 0 1.57358505 0.00181983 + 4 bnd 4 6 0 0 1.37163224 -0.00200270 + 5 bnd 4 5 0 0 1.34409879 0.00047115 + 6 bnd 4 7 0 0 1.37751295 -0.00365669 + 7 bnd 1 8 0 0 1.42426834 0.00441735 + 8 bnd 8 9 0 0 1.16262433 0.02375040 + 9 bnd 1 10 0 0 1.08584815 0.00146393 + 10 bnd 2 11 0 0 1.08673900 0.00056842 + 11 bnd 3 12 0 0 1.22336274 -0.00942786 + 12 bnd 13 14 0 0 2.72762390 0.00238420 + 13 bnd 15 16 0 0 1.08315860 -0.00003390 + 14 bnd 16 18 0 0 1.08422848 0.00012629 + 15 bnd 16 17 0 0 1.08338499 0.00017846 + 16 bnd 2 14 0 0 3.63964365 0.13913778 + 17 bnd 12 13 0 0 3.59497948 0.28581952 + 18 bnd 3 14 0 0 3.87996960 0.14174958 + 19 bnd 1 16 0 0 2.61920305 0.50148321 + 20 bnd 8 16 0 0 2.97150444 0.22862896 + 21 bnd 2 16 0 0 3.26844168 0.32612727 + 22 ang 2 1 8 0 121.20375726 -0.00026768 + 23 ang 2 1 10 0 121.81991406 0.01003203 + 24 ang 2 1 16 0 105.84730421 -0.05453885 + 25 ang 8 1 10 0 115.94360840 0.00439363 + 26 ang 8 1 16 0 89.54747205 -0.08753794 + 27 ang 10 1 16 0 83.98922990 -0.01863646 + 28 ang 1 2 3 0 126.46068965 -0.01210160 + 29 ang 1 2 11 0 119.84294458 0.01779376 + 30 ang 1 2 14 0 113.82770993 0.00195650 + 31 ang 1 2 16 0 50.43513356 0.07922677 + 32 ang 3 2 11 0 113.65951344 -0.00522627 + 33 ang 3 2 14 0 88.24820475 0.00442145 + 34 ang 3 2 16 0 110.29201322 -0.03561004 + 35 ang 11 2 14 0 66.69995630 -0.01329059 + 36 ang 11 2 16 0 108.88700684 -0.03595991 + 37 ang 2 3 4 0 118.72811878 -0.00456584 + 38 ang 2 3 12 0 122.86483597 0.00257756 + 39 ang 2 3 14 0 69.65586628 0.00224549 + 40 ang 4 3 12 0 118.40673563 0.00204729 + 41 ang 4 3 14 0 119.08038084 -0.01190880 + 42 ang 12 3 14 0 83.14035094 0.00779999 + 43 ang 3 4 6 0 111.11214319 -0.00750254 + 44 ang 3 4 5 0 111.67235772 0.00053273 + 45 ang 3 4 7 0 110.55925494 -0.00147655 + 46 ang 6 4 5 0 108.16455648 0.00471225 + 47 ang 6 4 7 0 107.21736476 0.00054714 + 48 ang 5 4 7 0 107.94415010 0.00365114 + 49 ang 1 8 16 0 61.81323291 0.11204277 + 50 ang 9 8 16 0 119.53718468 -0.10829418 + 51 ang 3 12 13 0 117.30663141 -0.02410198 + 52 ang 14 13 12 0 75.38968117 -0.01196611 + 53 ang 13 14 2 0 98.31185346 0.02426481 + 54 ang 13 14 3 0 79.00069252 0.02725836 + 55 ang 15 16 18 0 119.30673648 0.01079173 + 56 ang 15 16 17 0 119.50118967 0.01110602 + 57 ang 15 16 1 0 95.06888548 -0.07015536 + 58 ang 15 16 8 0 68.33656346 -0.01499676 + 59 ang 15 16 2 0 99.35783105 -0.08939347 + 60 ang 18 16 17 0 118.87740801 0.00560771 + 61 ang 18 16 1 0 95.13774154 -0.01357487 + 62 ang 18 16 8 0 99.01863768 -0.03386979 + 63 ang 18 16 2 0 112.35629884 -0.04069587 + 64 ang 17 16 1 0 94.99840902 -0.04080853 + 65 ang 17 16 8 0 116.56297015 -0.06894230 + 66 ang 17 16 2 0 72.52887028 0.01257559 + 67 ang 8 16 2 0 45.56247508 -0.04522483 + 68 dih 8 1 2 3 186.41050642 -0.12262045 + 69 dih 8 1 2 11 8.76521070 -0.12794494 + 70 dih 8 1 2 14 -67.04443376 -0.12230048 + 71 dih 8 1 2 16 99.34277524 -0.13881132 + 72 dih 10 1 2 3 -5.68545924 0.07118131 + 73 dih 10 1 2 11 176.66924503 0.06585682 + 74 dih 10 1 2 14 100.85960058 0.07150128 + 75 dih 10 1 2 16 267.24680958 0.05499044 + 76 dih 16 1 2 3 87.06773119 0.01619087 + 77 dih 16 1 2 11 -90.57756454 0.01086638 + 78 dih 16 1 2 14 193.61279100 0.01651084 + 79 dih 1 2 3 4 5.85796683 0.01659909 + 80 dih 1 2 3 12 185.65212982 0.01491255 + 81 dih 1 2 3 14 118.68169045 0.00456041 + 82 dih 11 2 3 4 183.62814860 0.02293109 + 83 dih 11 2 3 12 3.42231159 0.02124454 + 84 dih 11 2 3 14 -63.54812778 0.01089241 + 85 dih 14 2 3 4 247.17627638 0.01203868 + 86 dih 14 2 3 12 66.97043937 0.01035214 + 87 dih 16 2 3 4 61.02674184 0.09174566 + 88 dih 16 2 3 12 240.82090483 0.09005912 + 89 dih 16 2 3 14 173.85046546 0.07970698 + 90 dih 2 3 4 6 57.51525776 -0.00129695 + 91 dih 2 3 4 5 178.38142533 -0.00018003 + 92 dih 2 3 4 7 -61.41175610 0.00373902 + 93 dih 12 3 4 6 237.71181851 0.00033459 + 94 dih 12 3 4 5 -1.42201392 0.00145152 + 95 dih 12 3 4 7 118.78480465 0.00537057 + 96 dih 14 3 4 6 -23.92677979 0.00332722 + 97 dih 14 3 4 5 96.93938778 0.00444414 + 98 dih 14 3 4 7 217.14620634 0.00836319 + 99 dih 2 1 8 16 251.67009083 0.11879377 + 100 dih 10 1 8 16 83.09075783 -0.06404827 + 101 dih 2 3 12 13 -78.34600723 -0.00854238 + 102 dih 4 3 12 13 101.44878346 -0.01006853 + 103 dih 14 3 12 13 -17.98977737 -0.00105403 + 104 dih 12 13 14 2 3.40097719 -0.00794589 + 105 dih 12 13 14 3 -7.39161373 -0.00065547 + 106 dih 1 2 14 13 201.22039468 0.01277905 + 107 dih 1 2 14 3 230.47307185 0.01152138 + 108 dih 3 2 14 13 -29.25267717 0.00125767 + 109 dih 11 2 14 13 87.51091668 -0.00085013 + 110 dih 11 2 14 3 116.76359385 -0.00210780 + 111 dih 3 12 13 14 26.79230964 0.00604376 + 112 dih 2 3 14 13 150.48983502 0.01005081 + 113 dih 4 3 14 13 262.84608966 0.00668192 + 114 dih 4 3 14 2 112.35625464 -0.00336889 + 115 dih 12 3 14 13 21.62101694 0.00943412 + 116 dih 12 3 14 2 231.13118192 -0.00061669 + 117 dih 2 1 16 15 101.76733135 -0.10252200 + 118 dih 2 1 16 18 221.85763092 -0.10376773 + 119 dih 2 1 16 17 -18.49899138 -0.10620352 + 120 dih 2 1 16 8 122.43392860 -0.01488843 + 121 dih 8 1 16 15 -20.66659725 -0.08763357 + 122 dih 8 1 16 18 99.42370232 -0.08887930 + 123 dih 8 1 16 17 219.06708002 -0.09131509 + 124 dih 8 1 16 2 237.56607140 0.01488843 + 125 dih 10 1 16 15 223.18164714 -0.09956316 + 126 dih 10 1 16 18 -16.72805329 -0.10080889 + 127 dih 10 1 16 17 102.91532442 -0.10324468 + 128 dih 10 1 16 8 243.84824440 -0.01192959 + 129 dih 10 1 16 2 121.41431580 0.00295884 + 130 dih 1 8 16 15 157.77363414 -0.10715332 + 131 dih 1 8 16 18 275.82313038 -0.08015159 + 132 dih 1 8 16 17 44.58173449 -0.10295802 + 133 dih 1 8 16 2 28.38928383 -0.00063236 + 134 dih 9 8 16 15 -22.46189922 -0.15372994 + 135 dih 9 8 16 18 95.58759702 -0.12672820 + 136 dih 9 8 16 17 224.34620113 -0.14953463 + 137 dih 9 8 16 1 179.76446664 -0.04657661 + 138 dih 9 8 16 2 208.15375047 -0.04720898 + 139 dih 1 2 16 15 278.77031593 -0.07623146 + 140 dih 1 2 16 18 45.94022394 -0.11910876 + 141 dih 1 2 16 17 160.64817740 -0.11160082 + 142 dih 1 2 16 8 -34.51041108 -0.00534454 + 143 dih 3 2 16 15 157.68059815 -0.08072916 + 144 dih 3 2 16 18 284.85050616 -0.12360646 + 145 dih 3 2 16 17 39.55845962 -0.11609851 + 146 dih 3 2 16 1 238.91028222 -0.00449770 + 147 dih 3 2 16 8 204.39987113 -0.00984224 + 148 dih 11 2 16 15 32.32126094 -0.04008458 + 149 dih 11 2 16 18 159.49116896 -0.08296188 + 150 dih 11 2 16 17 274.19912242 -0.07545394 + 151 dih 11 2 16 1 113.55094502 0.03614688 + 152 dih 11 2 16 8 79.04053393 0.03080234 + +---------------------------------------------------------------------- +Geometry Convergence after Step 62 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48428467 Hartree +energy change -0.00003968 0.00018000 T +constrained gradient max 0.00529979 0.00100000 F +constrained gradient rms 0.00144177 0.00066667 F +gradient max 0.00529979 +gradient rms 0.00144177 +cart. step max 0.06668253 0.01000000 F +cart. step rms 0.01711871 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.82329870 -0.62739452 0.04441869 + 2 C 1.60770381 -0.83005028 0.63731004 + 3 C 0.93893258 0.06929568 1.57293385 + 4 C 1.59169889 1.46973916 1.87102675 + 5 F 0.84821675 2.19336208 2.72563171 + 6 F 1.74788733 2.19665423 0.71813660 + 7 F 2.84317823 1.31166674 2.42490258 + 8 C 3.30653241 -1.51008771 -0.96426193 + 9 N 3.69229851 -2.21288014 -1.80887313 + 10 H 3.36888080 0.30423567 0.16136142 + 11 H 1.06001524 -1.75001778 0.45089867 + 12 O -0.11112773 -0.21526558 2.13262871 + 13 I -3.11941999 0.15805526 0.18366388 + 14 I -1.18818340 -0.41090340 -1.65770844 + 15 H 4.78065120 -2.48100646 1.14973803 + 16 C 4.59586285 -1.56966953 1.70508625 + 17 H 3.92233716 -1.58877184 2.55340834 + 18 H 5.28013720 -0.73532335 1.59914053 + +Total System Charge 0.00000 + + *** GOStep63 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000156 0.000241 -0.000558 + 2 C 0.000062 0.001619 0.000500 + 3 C 0.000019 -0.000419 -0.000595 + 4 C 0.000001 0.000000 0.000106 + 5 F -0.000095 0.000006 0.000121 + 6 F -0.000063 -0.000029 -0.000077 + 7 F 0.000122 -0.000025 -0.000030 + 8 C 0.000009 -0.000073 0.000655 + 9 N 0.000219 -0.000221 -0.000248 + 10 H 0.000084 -0.000002 0.000188 + 11 H -0.000094 0.000060 -0.000189 + 12 O -0.000073 0.000036 -0.000708 + 13 I -0.000521 -0.000147 -0.000234 + 14 I 0.000515 -0.000423 0.001249 + 15 H 0.000036 0.000074 -0.000062 + 16 C -0.000462 -0.000467 -0.000631 + 17 H 0.000078 -0.000291 0.000221 + 18 H 0.000008 0.000060 0.000292 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.35826E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35826 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36757466 -0.02485120 + 2 bnd 2 3 0 0 1.45995548 0.01549930 + 3 bnd 3 4 0 0 1.57359625 0.00191330 + 4 bnd 4 6 0 0 1.37184403 -0.00184607 + 5 bnd 4 5 0 0 1.34415232 0.00071844 + 6 bnd 4 7 0 0 1.37766682 -0.00348317 + 7 bnd 1 8 0 0 1.42481532 0.00422919 + 8 bnd 8 9 0 0 1.16451739 0.02411402 + 9 bnd 1 10 0 0 1.08594210 0.00164367 + 10 bnd 2 11 0 0 1.08676224 0.00065054 + 11 bnd 3 12 0 0 1.22346234 -0.00970308 + 12 bnd 13 14 0 0 2.72837694 0.00284194 + 13 bnd 15 16 0 0 1.08309435 -0.00005632 + 14 bnd 16 18 0 0 1.08424602 0.00019311 + 15 bnd 16 17 0 0 1.08335226 0.00047130 + 16 bnd 2 14 0 0 3.64139798 0.14744419 + 17 bnd 12 13 0 0 3.60383887 0.31065669 + 18 bnd 3 14 0 0 3.89772539 0.15221913 + 19 bnd 1 16 0 0 2.60531814 0.50396828 + 20 bnd 8 16 0 0 2.96501985 0.23268961 + 21 bnd 2 16 0 0 3.25826290 0.33183671 + 22 ang 2 1 8 0 121.10292048 -0.00050319 + 23 ang 2 1 10 0 121.80395052 0.00975963 + 24 ang 2 1 16 0 105.95116085 -0.05300527 + 25 ang 8 1 10 0 115.93330161 0.00480559 + 26 ang 8 1 16 0 89.79596121 -0.08673859 + 27 ang 10 1 16 0 84.25049081 -0.01989323 + 28 ang 1 2 3 0 126.42144677 -0.01134986 + 29 ang 1 2 11 0 119.93628427 0.01758172 + 30 ang 1 2 14 0 113.09041757 0.00545393 + 31 ang 1 2 16 0 50.24766081 0.07817828 + 32 ang 3 2 11 0 113.61174527 -0.00565258 + 33 ang 3 2 14 0 88.92765891 0.00549823 + 34 ang 3 2 16 0 110.48229991 -0.03571606 + 35 ang 11 2 14 0 66.57089480 -0.01937799 + 36 ang 11 2 16 0 109.04069431 -0.03356660 + 37 ang 2 3 4 0 118.65959317 -0.00532273 + 38 ang 2 3 12 0 122.89145927 0.00229762 + 39 ang 2 3 14 0 69.07890200 0.00180442 + 40 ang 4 3 12 0 118.44826084 0.00319874 + 41 ang 4 3 14 0 119.54057345 -0.00583371 + 42 ang 12 3 14 0 83.23101325 -0.00021626 + 43 ang 3 4 6 0 111.07594115 -0.00897778 + 44 ang 3 4 5 0 111.72197230 0.00081503 + 45 ang 3 4 7 0 110.54083331 -0.00126571 + 46 ang 6 4 5 0 108.18172211 0.00528795 + 47 ang 6 4 7 0 107.17223209 0.00035695 + 48 ang 5 4 7 0 107.97581313 0.00430905 + 49 ang 1 8 16 0 61.48345852 0.11164302 + 50 ang 9 8 16 0 119.78752383 -0.10983036 + 51 ang 3 12 13 0 116.41975985 -0.01564363 + 52 ang 14 13 12 0 75.67168603 -0.01784168 + 53 ang 13 14 2 0 98.17075032 0.02896668 + 54 ang 13 14 3 0 78.53357287 0.03394806 + 55 ang 15 16 18 0 119.32160002 0.01075271 + 56 ang 15 16 17 0 119.52069601 0.01066730 + 57 ang 15 16 1 0 95.36889994 -0.07016559 + 58 ang 15 16 8 0 68.25271502 -0.01788177 + 59 ang 15 16 2 0 100.33692550 -0.08670620 + 60 ang 18 16 17 0 118.84524806 0.00562279 + 61 ang 18 16 1 0 95.09362355 -0.01274464 + 62 ang 18 16 8 0 99.84606009 -0.03011711 + 63 ang 18 16 2 0 111.84442456 -0.04018493 + 64 ang 17 16 1 0 94.73347638 -0.03955219 + 65 ang 17 16 8 0 115.78366884 -0.06778429 + 66 ang 17 16 2 0 71.96803423 0.01126682 + 67 ang 8 16 2 0 45.70166997 -0.04599310 + 68 dih 8 1 2 3 186.92195289 -0.12218182 + 69 dih 8 1 2 11 9.06580717 -0.12882239 + 70 dih 8 1 2 14 -66.26276916 -0.11730524 + 71 dih 8 1 2 16 99.67816989 -0.13693532 + 72 dih 10 1 2 3 -5.88878681 0.07032884 + 73 dih 10 1 2 11 176.25506747 0.06368828 + 74 dih 10 1 2 14 100.92649113 0.07520543 + 75 dih 10 1 2 16 266.86743019 0.05557535 + 76 dih 16 1 2 3 87.24378299 0.01475350 + 77 dih 16 1 2 11 -90.61236272 0.00811293 + 78 dih 16 1 2 14 194.05906094 0.01963008 + 79 dih 1 2 3 4 5.15613039 0.01491874 + 80 dih 1 2 3 12 184.84969353 0.01001082 + 81 dih 1 2 3 14 118.27197061 0.00966309 + 82 dih 11 2 3 4 183.12861033 0.02249612 + 83 dih 11 2 3 12 2.82217346 0.01758820 + 84 dih 11 2 3 14 -63.75554946 0.01724048 + 85 dih 14 2 3 4 246.88415978 0.00525565 + 86 dih 14 2 3 12 66.57772292 0.00034772 + 87 dih 16 2 3 4 60.21597675 0.08868673 + 88 dih 16 2 3 12 239.90953988 0.08377881 + 89 dih 16 2 3 14 173.33181696 0.08343109 + 90 dih 2 3 4 6 57.76096868 0.00394694 + 91 dih 2 3 4 5 178.65802863 0.00495706 + 92 dih 2 3 4 7 -61.07455521 0.01001177 + 93 dih 12 3 4 6 238.05362250 0.00861791 + 94 dih 12 3 4 5 -1.04931755 0.00962804 + 95 dih 12 3 4 7 119.21809861 0.01468275 + 96 dih 14 3 4 6 -23.14837280 0.00600304 + 97 dih 14 3 4 5 97.74868714 0.00701316 + 98 dih 14 3 4 7 218.01610331 0.01206787 + 99 dih 2 1 8 16 251.40889294 0.11649328 + 100 dih 10 1 8 16 83.50426524 -0.06510121 + 101 dih 2 3 12 13 -79.11443126 0.00239354 + 102 dih 4 3 12 13 100.57974634 -0.00229777 + 103 dih 14 3 12 13 -19.44548266 0.00406543 + 104 dih 12 13 14 2 1.92033906 -0.00464090 + 105 dih 12 13 14 3 -8.03704019 0.00181000 + 106 dih 1 2 14 13 203.48518324 0.00526453 + 107 dih 1 2 14 3 230.38988568 0.00989442 + 108 dih 3 2 14 13 -26.90470243 -0.00462989 + 109 dih 11 2 14 13 89.50041217 -0.00519428 + 110 dih 11 2 14 3 116.40511460 -0.00056439 + 111 dih 3 12 13 14 29.17233467 -0.00017054 + 112 dih 2 3 14 13 152.80397136 0.00585133 + 113 dih 4 3 14 13 264.73746296 0.00114257 + 114 dih 4 3 14 2 111.93349160 -0.00470877 + 115 dih 12 3 14 13 23.69232258 0.00368502 + 116 dih 12 3 14 2 230.88835121 -0.00216631 + 117 dih 2 1 16 15 103.50429910 -0.09564916 + 118 dih 2 1 16 18 223.64970136 -0.09684838 + 119 dih 2 1 16 17 -16.78621907 -0.09897029 + 120 dih 2 1 16 8 122.42866567 -0.01497159 + 121 dih 8 1 16 15 -18.92436657 -0.08067757 + 122 dih 8 1 16 18 101.22103569 -0.08187679 + 123 dih 8 1 16 17 220.78511525 -0.08399870 + 124 dih 8 1 16 2 237.57133433 0.01497159 + 125 dih 10 1 16 15 224.97832115 -0.09308372 + 126 dih 10 1 16 18 -14.87627659 -0.09428294 + 127 dih 10 1 16 17 104.68780298 -0.09640484 + 128 dih 10 1 16 8 243.90268772 -0.01240615 + 129 dih 10 1 16 2 121.47402205 0.00256544 + 130 dih 1 8 16 15 159.65700098 -0.10073945 + 131 dih 1 8 16 18 277.42450715 -0.07406941 + 132 dih 1 8 16 17 46.30050165 -0.09449053 + 133 dih 1 8 16 2 28.42018256 -0.00078354 + 134 dih 9 8 16 15 -21.08386581 -0.15460573 + 135 dih 9 8 16 18 96.68364036 -0.12793570 + 136 dih 9 8 16 17 225.55963486 -0.14835681 + 137 dih 9 8 16 1 179.25913320 -0.05386628 + 138 dih 9 8 16 2 207.67931577 -0.05464982 + 139 dih 1 2 16 15 280.24434603 -0.06976938 + 140 dih 1 2 16 18 47.79160106 -0.11109036 + 141 dih 1 2 16 17 162.38117078 -0.10427342 + 142 dih 1 2 16 8 -34.52126336 -0.00538442 + 143 dih 3 2 16 15 159.33510782 -0.07526163 + 144 dih 3 2 16 18 286.88236285 -0.11658260 + 145 dih 3 2 16 17 41.47193257 -0.10976567 + 146 dih 3 2 16 1 239.09076179 -0.00549224 + 147 dih 3 2 16 8 204.56949843 -0.01087667 + 148 dih 11 2 16 15 33.79804657 -0.03531184 + 149 dih 11 2 16 18 161.34530161 -0.07663282 + 150 dih 11 2 16 17 275.93487132 -0.06981588 + 151 dih 11 2 16 1 113.55370054 0.03445754 + 152 dih 11 2 16 8 79.03243718 0.02907312 + +---------------------------------------------------------------------- +Geometry Convergence after Step 63 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48432435 Hartree +energy change -0.00003968 0.00018000 T +constrained gradient max 0.00161983 0.00100000 F +constrained gradient rms 0.00039581 0.00066667 T +gradient max 0.00161983 +gradient rms 0.00039581 +cart. step max 0.08649836 0.01000000 F +cart. step rms 0.01803533 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.81005545 -0.62689189 0.04019619 + 2 C 1.60469461 -0.83878251 0.64697884 + 3 C 0.93692245 0.06044640 1.58472786 + 4 C 1.58793487 1.46245412 1.87993244 + 5 F 0.84887193 2.18247715 2.74121467 + 6 F 1.73248992 2.19145346 0.72681570 + 7 F 2.84394002 1.30810608 2.42402034 + 8 C 3.29679971 -1.51286720 -0.96335207 + 9 N 3.68323236 -2.21938941 -1.80512741 + 10 H 3.35120511 0.30814176 0.15054985 + 11 H 1.06131899 -1.76314621 0.46996717 + 12 O -0.11077385 -0.22599658 2.14724790 + 13 I -3.09753250 0.24455362 0.14538121 + 14 I -1.18862760 -0.46312656 -1.67202177 + 15 H 4.80917753 -2.46466854 1.13713573 + 16 C 4.61026925 -1.56163028 1.70100891 + 17 H 3.92998294 -1.59551210 2.54327531 + 18 H 5.27893937 -0.71398309 1.60149167 + +Total System Charge 0.00000 + + *** GOStep64 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000869 0.000355 -0.000444 + 2 C 0.001363 0.001049 0.000068 + 3 C -0.000115 -0.000207 -0.000145 + 4 C -0.000017 -0.000163 -0.000008 + 5 F 0.000120 -0.000058 0.000019 + 6 F -0.000072 0.000053 -0.000005 + 7 F 0.000070 0.000108 0.000033 + 8 C -0.000115 0.001110 0.002227 + 9 N 0.000661 -0.001233 -0.001386 + 10 H 0.000143 -0.000081 0.000084 + 11 H -0.000218 0.000121 -0.000036 + 12 O 0.000082 -0.000036 -0.000665 + 13 I -0.000782 -0.000097 -0.000276 + 14 I 0.000547 -0.000381 0.001053 + 15 H 0.000019 0.000120 -0.000100 + 16 C -0.000787 -0.000613 -0.000743 + 17 H -0.000012 -0.000152 0.000089 + 18 H -0.000019 0.000105 0.000236 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.34543E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34543 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36600790 -0.02280200 + 2 bnd 2 3 0 0 1.46078934 0.01446873 + 3 bnd 3 4 0 0 1.57371808 0.00176251 + 4 bnd 4 6 0 0 1.37186531 -0.00191126 + 5 bnd 4 5 0 0 1.34404400 0.00076379 + 6 bnd 4 7 0 0 1.37746284 -0.00330199 + 7 bnd 1 8 0 0 1.42442316 0.00539505 + 8 bnd 8 9 0 0 1.16494187 0.02386130 + 9 bnd 1 10 0 0 1.08595986 0.00158228 + 10 bnd 2 11 0 0 1.08675593 0.00064076 + 11 bnd 3 12 0 0 1.22317043 -0.00914854 + 12 bnd 13 14 0 0 2.72904429 0.00253111 + 13 bnd 15 16 0 0 1.08304920 -0.00000317 + 14 bnd 16 18 0 0 1.08421822 0.00021861 + 15 bnd 16 17 0 0 1.08321288 0.00057596 + 16 bnd 2 14 0 0 3.64986714 0.13700362 + 17 bnd 12 13 0 0 3.62623979 0.28153207 + 18 bnd 3 14 0 0 3.92409350 0.11681462 + 19 bnd 1 16 0 0 2.62160342 0.48519929 + 20 bnd 8 16 0 0 2.97092569 0.22517133 + 21 bnd 2 16 0 0 3.26603234 0.32233730 + 22 ang 2 1 8 0 121.19811281 -0.00052052 + 23 ang 2 1 10 0 121.87924053 0.00883893 + 24 ang 2 1 16 0 105.61753384 -0.04998306 + 25 ang 8 1 10 0 115.90355980 0.00518930 + 26 ang 8 1 16 0 89.42165537 -0.08326302 + 27 ang 10 1 16 0 84.28602312 -0.02007578 + 28 ang 1 2 3 0 126.37291041 -0.00955209 + 29 ang 1 2 11 0 120.05177699 0.01547326 + 30 ang 1 2 14 0 112.15551258 0.01537118 + 31 ang 1 2 16 0 50.62879623 0.07431272 + 32 ang 3 2 11 0 113.55248141 -0.00558780 + 33 ang 3 2 14 0 89.69412803 -0.00392912 + 34 ang 3 2 16 0 110.47172883 -0.03475433 + 35 ang 11 2 14 0 66.50903228 -0.01751174 + 36 ang 11 2 16 0 108.93159144 -0.03301445 + 37 ang 2 3 4 0 118.66744335 -0.00371472 + 38 ang 2 3 12 0 122.86205345 -0.00095492 + 39 ang 2 3 14 0 68.45103536 0.01002900 + 40 ang 4 3 12 0 118.46969284 0.00484685 + 41 ang 4 3 14 0 119.90910444 -0.01189035 + 42 ang 12 3 14 0 83.48124520 -0.00333901 + 43 ang 3 4 6 0 111.05895348 -0.00849179 + 44 ang 3 4 5 0 111.71529656 0.00085308 + 45 ang 3 4 7 0 110.57725647 -0.00160072 + 46 ang 6 4 5 0 108.17383464 0.00523021 + 47 ang 6 4 7 0 107.18594063 0.00022848 + 48 ang 5 4 7 0 107.95714195 0.00428567 + 49 ang 1 8 16 0 61.93017053 0.10707415 + 50 ang 9 8 16 0 119.43378204 -0.10596853 + 51 ang 3 12 13 0 114.91184629 -0.00515488 + 52 ang 14 13 12 0 75.98723738 -0.02244429 + 53 ang 13 14 2 0 97.98383859 0.02351846 + 54 ang 13 14 3 0 77.97076649 0.03753254 + 55 ang 15 16 18 0 119.39379790 0.01103423 + 56 ang 15 16 17 0 119.60956319 0.00990611 + 57 ang 15 16 1 0 95.36939545 -0.07177606 + 58 ang 15 16 8 0 68.15910884 -0.01450103 + 59 ang 15 16 2 0 100.69175682 -0.09273589 + 60 ang 18 16 17 0 118.89115309 0.00480804 + 61 ang 18 16 1 0 94.96784164 -0.01060969 + 62 ang 18 16 8 0 100.22495653 -0.03343621 + 63 ang 18 16 2 0 111.40107264 -0.03747671 + 64 ang 17 16 1 0 94.15707317 -0.03425412 + 65 ang 17 16 8 0 114.84631335 -0.06187578 + 66 ang 17 16 2 0 71.33216680 0.01988355 + 67 ang 8 16 2 0 45.58045330 -0.04420799 + 68 dih 8 1 2 3 186.59947620 -0.11885437 + 69 dih 8 1 2 11 8.45452843 -0.12256664 + 70 dih 8 1 2 14 -66.37795868 -0.11833906 + 71 dih 8 1 2 16 99.03437506 -0.13089004 + 72 dih 10 1 2 3 -5.42206088 0.06609683 + 73 dih 10 1 2 11 176.43299136 0.06238457 + 74 dih 10 1 2 14 101.60050425 0.06661214 + 75 dih 10 1 2 16 267.01283798 0.05406116 + 76 dih 16 1 2 3 87.56510114 0.01203568 + 77 dih 16 1 2 11 -90.57984663 0.00832341 + 78 dih 16 1 2 14 194.58766626 0.01255098 + 79 dih 1 2 3 4 4.40326996 0.02363324 + 80 dih 1 2 3 12 184.07046414 0.01858032 + 81 dih 1 2 3 14 117.67447298 0.01562741 + 82 dih 11 2 3 4 182.65170149 0.02832286 + 83 dih 11 2 3 12 2.31889567 0.02326994 + 84 dih 11 2 3 14 -64.07709549 0.02031703 + 85 dih 14 2 3 4 246.72879698 0.00800583 + 86 dih 14 2 3 12 66.39599117 0.00295291 + 87 dih 16 2 3 4 59.93309640 0.09320865 + 88 dih 16 2 3 12 239.60029059 0.08815573 + 89 dih 16 2 3 14 173.20429942 0.08520281 + 90 dih 2 3 4 6 58.07315372 -0.00025928 + 91 dih 2 3 4 5 178.94375584 0.00105305 + 92 dih 2 3 4 7 -60.79214956 0.00588332 + 93 dih 12 3 4 6 238.39116036 0.00442749 + 94 dih 12 3 4 5 -0.73823752 0.00573983 + 95 dih 12 3 4 7 119.52585708 0.01057009 + 96 dih 14 3 4 6 -22.23093695 -0.00481801 + 97 dih 14 3 4 5 98.63966517 -0.00350568 + 98 dih 14 3 4 7 218.90375977 0.00132459 + 99 dih 2 1 8 16 252.02309656 0.11076662 + 100 dih 10 1 8 16 83.36230450 -0.06364424 + 101 dih 2 3 12 13 -80.43767317 0.02005309 + 102 dih 4 3 12 13 99.23014589 0.01521763 + 103 dih 14 3 12 13 -21.36356982 0.03002272 + 104 dih 12 13 14 2 -0.08718544 0.01703841 + 105 dih 12 13 14 3 -8.91924232 0.01307317 + 106 dih 1 2 14 13 206.55508502 -0.02451380 + 107 dih 1 2 14 3 230.34582459 0.01187805 + 108 dih 3 2 14 13 -23.79073957 -0.03639185 + 109 dih 11 2 14 13 92.18718191 -0.03411583 + 110 dih 11 2 14 3 115.97792148 0.00227602 + 111 dih 3 12 13 14 32.43756620 -0.03524826 + 112 dih 2 3 14 13 155.89208665 -0.02728049 + 113 dih 4 3 14 13 267.47592342 -0.02841160 + 114 dih 4 3 14 2 111.58383677 -0.00113112 + 115 dih 12 3 14 13 26.67092540 -0.02573554 + 116 dih 12 3 14 2 230.77883874 0.00154495 + 117 dih 2 1 16 15 104.42093743 -0.10713855 + 118 dih 2 1 16 18 224.61969664 -0.10807411 + 119 dih 2 1 16 17 -15.87092247 -0.10992374 + 120 dih 2 1 16 8 122.34811937 -0.01439044 + 121 dih 8 1 16 15 -17.92718194 -0.09274812 + 122 dih 8 1 16 18 102.27157727 -0.09368367 + 123 dih 8 1 16 17 221.78095816 -0.09553330 + 124 dih 8 1 16 2 237.65188063 0.01439044 + 125 dih 10 1 16 15 225.96437284 -0.10532626 + 126 dih 10 1 16 18 -13.83686795 -0.10626181 + 127 dih 10 1 16 17 105.67251294 -0.10811144 + 128 dih 10 1 16 8 243.89155478 -0.01257814 + 129 dih 10 1 16 2 121.54343541 0.00181230 + 130 dih 1 8 16 15 160.72176775 -0.11265722 + 131 dih 1 8 16 18 278.43208681 -0.08569186 + 132 dih 1 8 16 17 47.08093043 -0.10821270 + 133 dih 1 8 16 2 28.45364725 -0.00091821 + 134 dih 9 8 16 15 -19.93086664 -0.16618896 + 135 dih 9 8 16 18 97.77945242 -0.13922360 + 136 dih 9 8 16 17 226.42829604 -0.16174445 + 137 dih 9 8 16 1 179.34736561 -0.05353175 + 138 dih 9 8 16 2 207.80101285 -0.05444996 + 139 dih 1 2 16 15 281.10435095 -0.07997559 + 140 dih 1 2 16 18 48.72755928 -0.12419886 + 141 dih 1 2 16 17 163.26785252 -0.11267231 + 142 dih 1 2 16 8 -34.54692422 -0.00533486 + 143 dih 3 2 16 15 160.27273053 -0.08716244 + 144 dih 3 2 16 18 287.89593886 -0.13138570 + 145 dih 3 2 16 17 42.43623211 -0.11985915 + 146 dih 3 2 16 1 239.16837959 -0.00718685 + 147 dih 3 2 16 8 204.62145536 -0.01252170 + 148 dih 11 2 16 15 34.89497046 -0.04800714 + 149 dih 11 2 16 18 162.51817879 -0.09223041 + 150 dih 11 2 16 17 277.05847204 -0.08070386 + 151 dih 11 2 16 1 113.79061952 0.03196845 + 152 dih 11 2 16 8 79.24369529 0.02663359 + +---------------------------------------------------------------------- +Geometry Convergence after Step 64 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48436685 Hartree +energy change -0.00004249 0.00018000 T +constrained gradient max 0.00221983 0.00100000 F +constrained gradient rms 0.00058896 0.00066667 T +gradient max 0.00221983 +gradient rms 0.00058896 +cart. step max 0.08930583 0.01000000 F +cart. step rms 0.01780348 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.79607556 -0.62428346 0.03547814 + 2 C 1.60131304 -0.84653536 0.65561074 + 3 C 0.93380874 0.05108352 1.59657454 + 4 C 1.57909624 1.45707200 1.88601939 + 5 F 0.84079337 2.17437822 2.75030756 + 6 F 1.71293316 2.18430570 0.73051454 + 7 F 2.83887910 1.30939115 2.42269389 + 8 C 3.28718942 -1.51301330 -0.96306940 + 9 N 3.67871558 -2.21902806 -1.80264708 + 10 H 3.33315039 0.31366637 0.14179337 + 11 H 1.06338278 -1.77567089 0.48704232 + 12 O -0.10843445 -0.24055209 2.16542910 + 13 I -3.07259396 0.33385945 0.10963418 + 14 I -1.19558349 -0.51148061 -1.68348678 + 15 H 4.83425020 -2.45696996 1.12835410 + 16 C 4.63118547 -1.55988371 1.70016969 + 17 H 3.94604938 -1.60114031 2.53801223 + 18 H 5.28869003 -0.70356043 1.60101201 + +Total System Charge 0.00000 + + *** GOStep65 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000908 0.000685 -0.000331 + 2 C 0.002078 0.000569 -0.000059 + 3 C -0.000365 -0.000166 0.000059 + 4 C 0.000062 0.000095 0.000103 + 5 F -0.000138 -0.000040 0.000122 + 6 F -0.000043 -0.000112 -0.000145 + 7 F 0.000204 -0.000082 -0.000044 + 8 C -0.000026 0.000261 0.001884 + 9 N 0.000512 -0.000540 -0.000782 + 10 H 0.000117 0.000001 0.000049 + 11 H -0.000277 0.000163 0.000076 + 12 O 0.000494 0.000005 -0.000652 + 13 I -0.001023 0.000081 -0.000245 + 14 I 0.000590 -0.000468 0.000801 + 15 H -0.000025 0.000096 -0.000135 + 16 C -0.001121 -0.000620 -0.000847 + 17 H -0.000069 -0.000066 -0.000042 + 18 H -0.000063 0.000137 0.000190 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.33042E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33042 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36433787 -0.02062385 + 2 bnd 2 3 0 0 1.46174366 0.01327302 + 3 bnd 3 4 0 0 1.57384175 0.00164883 + 4 bnd 4 6 0 0 1.37185007 -0.00198248 + 5 bnd 4 5 0 0 1.34410320 0.00069733 + 6 bnd 4 7 0 0 1.37727339 -0.00324620 + 7 bnd 1 8 0 0 1.42412455 0.00631038 + 8 bnd 8 9 0 0 1.16474901 0.02338790 + 9 bnd 1 10 0 0 1.08604889 0.00147113 + 10 bnd 2 11 0 0 1.08677372 0.00063353 + 11 bnd 3 12 0 0 1.22266827 -0.00839460 + 12 bnd 13 14 0 0 2.73002764 0.00189230 + 13 bnd 15 16 0 0 1.08303837 0.00002081 + 14 bnd 16 18 0 0 1.08417437 0.00021503 + 15 bnd 16 17 0 0 1.08309450 0.00067808 + 16 bnd 2 14 0 0 3.66145724 0.12573534 + 17 bnd 12 13 0 0 3.65273637 0.25214788 + 18 bnd 3 14 0 0 3.95089761 0.08527015 + 19 bnd 1 16 0 0 2.64842862 0.46346142 + 20 bnd 8 16 0 0 2.98351548 0.21583669 + 21 bnd 2 16 0 0 3.28330567 0.31071786 + 22 ang 2 1 8 0 121.26741027 -0.00042347 + 23 ang 2 1 10 0 121.95474111 0.00789020 + 24 ang 2 1 16 0 105.28004404 -0.04672164 + 25 ang 8 1 10 0 115.91615126 0.00542467 + 26 ang 8 1 16 0 88.92942621 -0.07942051 + 27 ang 10 1 16 0 84.31297926 -0.02017517 + 28 ang 1 2 3 0 126.33119190 -0.00759033 + 29 ang 1 2 11 0 120.14749042 0.01309981 + 30 ang 1 2 14 0 111.32463805 0.02312730 + 31 ang 1 2 16 0 51.08873497 0.07004483 + 32 ang 3 2 11 0 113.50428645 -0.00539194 + 33 ang 3 2 14 0 90.35663894 -0.01165279 + 34 ang 3 2 16 0 110.48862446 -0.03344394 + 35 ang 11 2 14 0 66.48697592 -0.01539920 + 36 ang 11 2 16 0 108.68521576 -0.03220937 + 37 ang 2 3 4 0 118.66840372 -0.00210385 + 38 ang 2 3 12 0 122.83966841 -0.00386924 + 39 ang 2 3 14 0 67.92956653 0.01665029 + 40 ang 4 3 12 0 118.49121487 0.00615272 + 41 ang 4 3 14 0 120.05727912 -0.01716566 + 42 ang 12 3 14 0 83.84981135 -0.00550975 + 43 ang 3 4 6 0 111.01840150 -0.00768229 + 44 ang 3 4 5 0 111.70309026 0.00097841 + 45 ang 3 4 7 0 110.54259215 -0.00155590 + 46 ang 6 4 5 0 108.19788081 0.00482041 + 47 ang 6 4 7 0 107.20661898 0.00005139 + 48 ang 5 4 7 0 108.00458060 0.00382963 + 49 ang 1 8 16 0 62.56477397 0.10199966 + 50 ang 9 8 16 0 118.84853053 -0.10135966 + 51 ang 3 12 13 0 113.10274808 0.00364486 + 52 ang 14 13 12 0 76.29245548 -0.02561244 + 53 ang 13 14 2 0 97.69678837 0.01766062 + 54 ang 13 14 3 0 77.36022323 0.03986689 + 55 ang 15 16 18 0 119.48738668 0.01103710 + 56 ang 15 16 17 0 119.70103190 0.00905578 + 57 ang 15 16 1 0 95.20195968 -0.07190859 + 58 ang 15 16 8 0 68.04847793 -0.01118851 + 59 ang 15 16 2 0 100.66195427 -0.09631032 + 60 ang 18 16 17 0 118.97732373 0.00400933 + 61 ang 18 16 1 0 94.80161896 -0.00840849 + 62 ang 18 16 8 0 100.31987519 -0.03557659 + 63 ang 18 16 2 0 111.03532027 -0.03446293 + 64 ang 17 16 1 0 93.51863939 -0.02890205 + 65 ang 17 16 8 0 113.96405733 -0.05564940 + 66 ang 17 16 2 0 70.76969668 0.02727481 + 67 ang 8 16 2 0 45.32326164 -0.04212579 + 68 dih 8 1 2 3 186.21388722 -0.11483384 + 69 dih 8 1 2 11 7.81672048 -0.11598103 + 70 dih 8 1 2 14 -66.60556708 -0.11787850 + 71 dih 8 1 2 16 98.23493039 -0.12423577 + 72 dih 10 1 2 3 -4.84909668 0.06170261 + 73 dih 10 1 2 11 176.75373658 0.06055542 + 74 dih 10 1 2 14 102.33144902 0.05865795 + 75 dih 10 1 2 16 267.17194649 0.05230068 + 76 dih 16 1 2 3 87.97895683 0.00940193 + 77 dih 16 1 2 11 -90.41820991 0.00825474 + 78 dih 16 1 2 14 195.15950253 0.00635727 + 79 dih 1 2 3 4 3.90671127 0.03079764 + 80 dih 1 2 3 12 183.59460743 0.02564041 + 81 dih 1 2 3 14 117.12852606 0.02009316 + 82 dih 11 2 3 4 182.39530344 0.03291934 + 83 dih 11 2 3 12 2.08319960 0.02776211 + 84 dih 11 2 3 14 -64.38288177 0.02221487 + 85 dih 14 2 3 4 246.77818521 0.01070447 + 86 dih 14 2 3 12 66.46608137 0.00554725 + 87 dih 16 2 3 4 60.02080720 0.09590385 + 88 dih 16 2 3 12 239.70870336 0.09074662 + 89 dih 16 2 3 14 173.24262199 0.08519938 + 90 dih 2 3 4 6 58.05955649 -0.00292289 + 91 dih 2 3 4 5 178.92434425 -0.00146952 + 92 dih 2 3 4 7 -60.78320835 0.00290069 + 93 dih 12 3 4 6 238.35791778 0.00175737 + 94 dih 12 3 4 5 -0.77729446 0.00321074 + 95 dih 12 3 4 7 119.51515294 0.00758095 + 96 dih 14 3 4 6 -21.66537735 -0.01265696 + 97 dih 14 3 4 5 99.19941041 -0.01120359 + 98 dih 14 3 4 7 219.49185781 -0.00683338 + 99 dih 2 1 8 16 252.72096351 0.10452668 + 100 dih 10 1 8 16 83.14980665 -0.06189987 + 101 dih 2 3 12 13 -81.97057813 0.03682666 + 102 dih 4 3 12 13 97.71784339 0.03187965 + 103 dih 14 3 12 13 -23.25943272 0.05374992 + 104 dih 12 13 14 2 -2.16574666 0.03679066 + 105 dih 12 13 14 3 -9.82353072 0.02333262 + 106 dih 1 2 14 13 209.74848865 -0.05211421 + 107 dih 1 2 14 3 230.32458827 0.01296791 + 108 dih 3 2 14 13 -20.57609962 -0.06508212 + 109 dih 11 2 14 13 95.03309040 -0.06055370 + 110 dih 11 2 14 3 115.60919002 0.00452842 + 111 dih 3 12 13 14 35.79318982 -0.06731930 + 112 dih 2 3 14 13 159.08791011 -0.05750318 + 113 dih 4 3 14 13 270.40148192 -0.05539624 + 114 dih 4 3 14 2 111.31357181 0.00210694 + 115 dih 12 3 14 13 29.87179232 -0.05259124 + 116 dih 12 3 14 2 230.78388221 0.00491194 + 117 dih 2 1 16 15 104.79659918 -0.11537645 + 118 dih 2 1 16 18 225.03877434 -0.11609721 + 119 dih 2 1 16 17 -15.47245309 -0.11764188 + 120 dih 2 1 16 8 122.21124182 -0.01363179 + 121 dih 8 1 16 15 -17.41464263 -0.10174465 + 122 dih 8 1 16 18 102.82753252 -0.10246542 + 123 dih 8 1 16 17 222.31630509 -0.10401008 + 124 dih 8 1 16 2 237.78875818 0.01363179 + 125 dih 10 1 16 15 226.40777239 -0.11431379 + 126 dih 10 1 16 18 -13.35005245 -0.11503455 + 127 dih 10 1 16 17 106.13872012 -0.11657921 + 128 dih 10 1 16 8 243.82241502 -0.01256913 + 129 dih 10 1 16 2 121.61117321 0.00106266 + 130 dih 1 8 16 15 161.25543225 -0.12113438 + 131 dih 1 8 16 18 279.03329515 -0.09452476 + 132 dih 1 8 16 17 47.33594026 -0.11838912 + 133 dih 1 8 16 2 28.48650014 -0.00107541 + 134 dih 9 8 16 15 -19.60238395 -0.17123865 + 135 dih 9 8 16 18 98.17547895 -0.14462903 + 136 dih 9 8 16 17 226.47812406 -0.16849339 + 137 dih 9 8 16 1 179.14218380 -0.05010427 + 138 dih 9 8 16 2 207.62868393 -0.05117968 + 139 dih 1 2 16 15 281.54399431 -0.08759707 + 140 dih 1 2 16 18 49.06428987 -0.13360057 + 141 dih 1 2 16 17 163.61994391 -0.11803776 + 142 dih 1 2 16 8 -34.60085045 -0.00518838 + 143 dih 3 2 16 15 160.80152124 -0.09648055 + 144 dih 3 2 16 18 288.32181680 -0.14248405 + 145 dih 3 2 16 17 42.87747084 -0.12692124 + 146 dih 3 2 16 1 239.25752693 -0.00888348 + 147 dih 3 2 16 8 204.65667648 -0.01407185 + 148 dih 11 2 16 15 35.64532736 -0.05855828 + 149 dih 11 2 16 18 163.16562292 -0.10456179 + 150 dih 11 2 16 17 277.72127696 -0.08899897 + 151 dih 11 2 16 1 114.10133305 0.02903879 + 152 dih 11 2 16 8 79.50048260 0.02385041 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 65 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48441425 Hartree +energy change -0.00004741 0.00018000 T +constrained gradient max 0.00207487 0.00100000 F +constrained gradient rms 0.00055620 0.00066667 T +gradient max 0.00207487 +gradient rms 0.00055620 +cart. step max 0.09192796 0.01000000 F +cart. step rms 0.01894022 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.78203166 -0.62188837 0.03115403 + 2 C 1.59782654 -0.85423663 0.66483315 + 3 C 0.92982433 0.04052239 1.60933555 + 4 C 1.56589571 1.45225902 1.89214765 + 5 F 0.82640554 2.16637420 2.75788437 + 6 F 1.68897946 2.17824709 0.73477259 + 7 F 2.82867412 1.31560367 2.42370031 + 8 C 3.27705148 -1.51247389 -0.96334581 + 9 N 3.66689197 -2.22386142 -1.79872473 + 10 H 3.31495451 0.31887931 0.13359710 + 11 H 1.06660920 -1.78867451 0.50422907 + 12 O -0.10569664 -0.25926660 2.18576990 + 13 I -3.03362283 0.42578741 0.07296531 + 14 I -1.19885185 -0.55563111 -1.69532777 + 15 H 4.85917932 -2.45100518 1.11943753 + 16 C 4.65398944 -1.55847071 1.69750754 + 17 H 3.96667169 -1.60518016 2.53316779 + 18 H 5.30208691 -0.69534628 1.59633896 + +Total System Charge 0.00000 + + *** GOStep66 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001170 0.000373 -0.000493 + 2 C 0.002320 0.000457 0.000228 + 3 C -0.000219 0.000048 0.000024 + 4 C -0.000007 -0.000286 -0.000012 + 5 F 0.000251 0.000021 -0.000116 + 6 F -0.000021 0.000115 0.000126 + 7 F -0.000045 0.000247 0.000045 + 8 C 0.001026 0.000001 0.000868 + 9 N -0.000158 0.000041 0.000302 + 10 H 0.000142 -0.000130 -0.000049 + 11 H -0.000217 0.000153 0.000115 + 12 O 0.000241 -0.000310 -0.000412 + 13 I -0.001115 0.000204 -0.000261 + 14 I 0.000554 -0.000500 0.000661 + 15 H -0.000009 0.000125 -0.000104 + 16 C -0.001391 -0.000600 -0.000941 + 17 H -0.000084 -0.000030 -0.000125 + 18 H -0.000099 0.000072 0.000145 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Rebuilding optimization coordinates +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.27493E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27493 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36303951 -0.02598136 + 2 bnd 2 3 0 0 1.46249973 0.00825822 + 3 bnd 3 4 0 0 1.57402979 0.00109777 + 4 bnd 4 6 0 0 1.37175993 -0.00158347 + 5 bnd 4 5 0 0 1.34398895 0.00070162 + 6 bnd 4 7 0 0 1.37689223 -0.00268157 + 7 bnd 1 8 0 0 1.42380375 -0.00374732 + 8 bnd 8 9 0 0 1.16443367 0.01850364 + 9 bnd 1 10 0 0 1.08606868 0.00117497 + 10 bnd 2 11 0 0 1.08681171 0.00055573 + 11 bnd 3 12 0 0 1.22247850 -0.00591179 + 12 bnd 13 14 0 0 2.73064594 -0.00114368 + 13 bnd 15 16 0 0 1.08299843 0.00006243 + 14 bnd 16 18 0 0 1.08408911 0.00013832 + 15 bnd 16 17 0 0 1.08301224 0.00052151 + 16 bnd 1 16 0 0 2.67547125 0.38880782 + 17 bnd 8 16 0 0 2.99636686 0.17176716 + 18 bnd 2 14 0 0 3.67163926 0.08768570 + 19 bnd 2 16 0 0 3.30189244 0.25150655 + 20 bnd 14 16 0 0 6.83906206 0.37850900 + 21 bnd 13 16 0 0 8.10406072 0.34728226 + 22 ang 2 1 8 0 121.34291146 0.01139139 + 23 ang 2 1 10 0 122.01329530 0.00800059 + 24 ang 2 1 16 0 104.98993161 -0.04408623 + 25 ang 8 1 10 0 115.91888471 0.00332940 + 26 ang 8 1 16 0 88.44195897 -0.07024110 + 27 ang 10 1 16 0 84.32752154 -0.01800510 + 28 ang 1 2 3 0 126.35428868 -0.00592824 + 29 ang 1 2 11 0 120.16673566 0.00712965 + 30 ang 1 2 14 0 110.42951059 -0.00610139 + 31 ang 1 2 16 0 51.50949133 0.06086607 + 32 ang 3 2 11 0 113.46607747 -0.00098534 + 33 ang 3 2 14 0 91.00101266 0.00134502 + 34 ang 3 2 16 0 110.56490216 -0.02339471 + 35 ang 11 2 14 0 66.58598078 -0.00255539 + 36 ang 11 2 16 0 108.37573316 -0.02432366 + 37 ang 14 2 16 0 157.42784374 0.03595645 + 38 ang 2 3 4 0 118.69717674 -0.00284883 + 39 ang 2 3 12 0 122.77822316 -0.00021096 + 40 ang 4 3 12 0 118.52400723 0.00305209 + 41 ang 3 4 6 0 111.05940264 -0.00603840 + 42 ang 3 4 5 0 111.71234461 0.00028681 + 43 ang 3 4 7 0 110.54605874 -0.00200719 + 44 ang 6 4 5 0 108.15852715 0.00403147 + 45 ang 6 4 7 0 107.21477484 0.00049671 + 46 ang 5 4 7 0 107.97951194 0.00360547 + 47 ang 1 8 16 0 63.19862361 0.08839855 + 48 ang 9 8 16 0 118.28481742 -0.08592819 + 49 ang 13 14 2 0 97.16705755 0.01186193 + 50 ang 13 14 16 0 107.84648517 -0.00254482 + 51 ang 15 16 18 0 119.54287998 0.00860266 + 52 ang 15 16 17 0 119.77241688 0.00560887 + 53 ang 15 16 1 0 95.08403542 -0.04289794 + 54 ang 15 16 8 0 68.01997602 -0.01381474 + 55 ang 15 16 2 0 100.61449175 -0.07839834 + 56 ang 15 16 14 0 91.04217963 -0.06532051 + 57 ang 18 16 17 0 119.06147100 0.00819810 + 58 ang 18 16 1 0 94.67191253 -0.01311334 + 59 ang 18 16 8 0 100.34815513 -0.04986807 + 60 ang 18 16 2 0 110.75298961 0.00386762 + 61 ang 18 16 14 0 110.40017773 0.00636190 + 62 ang 17 16 1 0 92.95992027 -0.03209484 + 63 ang 17 16 8 0 113.21810204 -0.01700164 + 64 ang 17 16 2 0 70.31282409 -0.00605399 + 65 ang 17 16 14 0 81.14106535 -0.02688710 + 66 ang 1 16 14 0 16.44514459 0.01364375 + 67 ang 8 16 2 0 45.06183867 -0.03318436 + 68 ang 8 16 14 0 33.27291674 -0.00858186 + 69 ang 2 16 14 0 11.89232139 -0.02172224 + 70 dih 8 1 2 3 185.87046762 -0.09423021 + 71 dih 8 1 2 11 7.26587023 -0.10591529 + 72 dih 8 1 2 14 -66.83355743 -0.10144658 + 73 dih 8 1 2 16 97.47647652 -0.11048102 + 74 dih 10 1 2 3 -4.28421781 0.06391555 + 75 dih 10 1 2 11 177.11118480 0.05223048 + 76 dih 10 1 2 14 103.01175713 0.05669919 + 77 dih 10 1 2 16 267.32179109 0.04766474 + 78 dih 16 1 2 3 88.39399110 0.01625081 + 79 dih 16 1 2 11 269.78939371 0.00456574 + 80 dih 16 1 2 14 195.68996605 0.00903444 + 81 dih 1 2 3 4 3.55970753 0.01124114 + 82 dih 1 2 3 12 183.27521133 0.00940142 + 83 dih 11 2 3 4 182.24453194 0.02235911 + 84 dih 11 2 3 12 1.96003575 0.02051939 + 85 dih 14 2 3 4 247.05076548 0.02034995 + 86 dih 14 2 3 12 66.76626929 0.01851023 + 87 dih 16 2 3 4 60.24392337 0.07221606 + 88 dih 16 2 3 12 239.95942718 0.07037634 + 89 dih 2 3 4 6 57.93057517 -0.00363271 + 90 dih 2 3 4 5 178.77991987 -0.00247888 + 91 dih 2 3 4 7 -60.95084421 0.00091206 + 92 dih 12 3 4 6 238.20281716 -0.00186371 + 93 dih 12 3 4 5 -0.94783814 -0.00070988 + 94 dih 12 3 4 7 119.32139778 0.00268106 + 95 dih 2 1 8 16 253.35805649 0.09438974 + 96 dih 10 1 8 16 82.92578165 -0.05500778 + 97 dih 2 1 16 15 105.01989466 -0.09093742 + 98 dih 2 1 16 18 225.28110835 -0.09047069 + 99 dih 2 1 16 17 -15.23073861 -0.08753640 + 100 dih 2 1 16 8 122.10002402 -0.01509921 + 101 dih 2 1 16 14 28.72379561 -0.01558432 + 102 dih 8 1 16 15 -17.08012936 -0.07583820 + 103 dih 8 1 16 18 103.18108433 -0.07537147 + 104 dih 8 1 16 17 222.66923737 -0.07243718 + 105 dih 8 1 16 2 237.89997598 0.01509921 + 106 dih 8 1 16 14 266.62377159 -0.00048511 + 107 dih 10 1 16 15 226.68107246 -0.08934201 + 108 dih 10 1 16 18 -13.05771385 -0.08887528 + 109 dih 10 1 16 17 106.43043919 -0.08594099 + 110 dih 10 1 16 8 243.76120182 -0.01350381 + 111 dih 10 1 16 2 121.66117780 0.00159541 + 112 dih 10 1 16 14 150.38497341 -0.01398892 + 113 dih 1 8 16 15 161.60993496 -0.08518134 + 114 dih 1 8 16 18 -80.56235337 -0.05786012 + 115 dih 1 8 16 17 47.43497434 -0.09169845 + 116 dih 1 8 16 2 28.50282390 0.00216916 + 117 dih 1 8 16 14 31.00508469 0.03562166 + 118 dih 9 8 16 15 -18.91629896 -0.12661779 + 119 dih 9 8 16 18 98.91141270 -0.09929657 + 120 dih 9 8 16 17 226.90874042 -0.13313490 + 121 dih 9 8 16 1 179.47376608 -0.04143645 + 122 dih 9 8 16 2 207.97658997 -0.03926729 + 123 dih 9 8 16 14 210.47885077 -0.00581478 + 124 dih 1 2 14 13 212.97463995 0.00597811 + 125 dih 1 2 14 16 33.46615817 0.11043246 + 126 dih 3 2 14 13 -17.29554126 -0.00200409 + 127 dih 3 2 14 16 163.19597696 0.10245026 + 128 dih 11 2 14 13 97.94615215 -0.00325369 + 129 dih 11 2 14 16 -81.56232963 0.10120066 + 130 dih 16 2 14 13 179.50848178 -0.10445435 + 131 dih 1 2 16 15 -78.17673875 -0.06460742 + 132 dih 1 2 16 18 49.23075384 -0.10095800 + 133 dih 1 2 16 17 163.82069311 -0.09439007 + 134 dih 1 2 16 8 -34.64174210 -0.00618112 + 135 dih 1 2 16 14 -41.31647357 -0.10630441 + 136 dih 3 2 16 15 161.12236532 -0.07127343 + 137 dih 3 2 16 18 -71.47014209 -0.10762401 + 138 dih 3 2 16 17 43.11979717 -0.10105608 + 139 dih 3 2 16 1 239.29910407 -0.00666601 + 140 dih 3 2 16 8 204.65736197 -0.01284714 + 141 dih 3 2 16 14 197.98263050 -0.11297042 + 142 dih 11 2 16 15 36.17743211 -0.03763949 + 143 dih 11 2 16 18 163.58492470 -0.07399007 + 144 dih 11 2 16 17 -81.82513604 -0.06742214 + 145 dih 11 2 16 1 114.35417086 0.02696793 + 146 dih 11 2 16 8 79.71242876 0.02078680 + 147 dih 11 2 16 14 73.03769729 -0.07933648 + 148 dih 14 2 16 15 -36.86026518 0.04169699 + 149 dih 14 2 16 18 90.54722741 0.00534641 + 150 dih 14 2 16 17 205.13716667 0.01191434 + 151 dih 14 2 16 1 41.31647357 0.10630441 + 152 dih 14 2 16 8 6.67473147 0.10012328 + 153 dih 13 14 16 15 143.35204435 -0.07810869 + 154 dih 13 14 16 18 265.55512946 -0.09650111 + 155 dih 13 14 16 17 23.36533289 -0.09672061 + 156 dih 13 14 16 1 247.91523930 -0.01749803 + 157 dih 13 14 16 8 188.11284721 0.01788072 + 158 dih 13 14 16 2 -0.51233114 -0.10885695 + 159 dih 2 14 16 15 143.86437549 0.03074826 + 160 dih 2 14 16 18 266.06746060 0.01235583 + 161 dih 2 14 16 17 23.87766403 0.01213634 + 162 dih 2 14 16 1 248.42757044 0.09135892 + 163 dih 2 14 16 8 188.62517835 0.12673767 + Increase Hessian eigenvalue threshold to 4.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 66 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48447038 Hartree +energy change -0.00005613 0.00018000 T +constrained gradient max 0.00231765 0.00100000 F +constrained gradient rms 0.00053872 0.00066667 T +gradient max 0.00231765 +gradient rms 0.00053872 +cart. step max 0.07950276 0.01000000 F +cart. step rms 0.01720730 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.77533687 -0.62648438 0.03516105 + 2 C 1.59528171 -0.86369873 0.67626649 + 3 C 0.92601675 0.03001615 1.62068174 + 4 C 1.55505932 1.44611663 1.89657009 + 5 F 0.81249145 2.15955598 2.76037414 + 6 F 1.67317514 2.16783564 0.73588801 + 7 F 2.81908081 1.31626112 2.42701742 + 8 C 3.26592813 -1.51602974 -0.96256749 + 9 N 3.65062307 -2.22727605 -1.79950058 + 10 H 3.30203149 0.31860369 0.13001866 + 11 H 1.06995042 -1.80258873 0.52216185 + 12 O -0.10457072 -0.27406312 2.20355825 + 13 I -2.98129061 0.50529017 0.04510990 + 14 I -1.19069627 -0.59030615 -1.70196237 + 15 H 4.88135308 -2.43584313 1.10618442 + 16 C 4.66337096 -1.54925180 1.68873050 + 17 H 3.97663839 -1.60996628 2.52395584 + 18 H 5.29912057 -0.67653303 1.59179462 + +Total System Charge 0.00000 + + *** GOStep67 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000027 0.000299 -0.000549 + 2 C 0.001448 0.000503 0.000495 + 3 C -0.000631 0.000027 -0.000212 + 4 C 0.000252 0.000201 0.000210 + 5 F -0.000201 -0.000085 0.000024 + 6 F -0.000106 0.000005 -0.000218 + 7 F 0.000089 -0.000170 0.000059 + 8 C 0.001753 -0.001552 -0.001412 + 9 N -0.001064 0.001667 0.002309 + 10 H 0.000056 -0.000002 -0.000109 + 11 H -0.000112 0.000070 0.000190 + 12 O 0.000525 -0.000157 -0.000247 + 13 I -0.001175 0.000201 -0.000201 + 14 I 0.000599 -0.000446 0.000593 + 15 H 0.000035 0.000139 -0.000079 + 16 C -0.001207 -0.000727 -0.000777 + 17 H -0.000151 -0.000010 -0.000159 + 18 H -0.000084 0.000038 0.000084 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.27521E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27521 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36375108 -0.02598136 + 2 bnd 2 3 0 0 1.46238231 0.00825822 + 3 bnd 3 4 0 0 1.57389629 0.00109777 + 4 bnd 4 6 0 0 1.37186463 -0.00158347 + 5 bnd 4 5 0 0 1.34408340 0.00070162 + 6 bnd 4 7 0 0 1.37694848 -0.00268157 + 7 bnd 1 8 0 0 1.42387956 -0.00374732 + 8 bnd 8 9 0 0 1.16375191 0.01850364 + 9 bnd 1 10 0 0 1.08609237 0.00117497 + 10 bnd 2 11 0 0 1.08684664 0.00055573 + 11 bnd 3 12 0 0 1.22242372 -0.00591179 + 12 bnd 13 14 0 0 2.73108420 -0.00114368 + 13 bnd 15 16 0 0 1.08301447 0.00006243 + 14 bnd 16 18 0 0 1.08407204 0.00013832 + 15 bnd 16 17 0 0 1.08300011 0.00052151 + 16 bnd 1 16 0 0 2.67403522 0.38880782 + 17 bnd 8 16 0 0 2.99722059 0.17176716 + 18 bnd 2 14 0 0 3.67319879 0.08768570 + 19 bnd 2 16 0 0 3.30276218 0.25150655 + 20 bnd 14 16 0 0 6.83275040 0.37850900 + 21 bnd 13 16 0 0 8.08476852 0.34728226 + 22 ang 2 1 8 0 121.25683870 0.01139139 + 23 ang 2 1 10 0 122.00038347 0.00800059 + 24 ang 2 1 16 0 105.08359273 -0.04408623 + 25 ang 8 1 10 0 115.95975632 0.00332940 + 26 ang 8 1 16 0 88.53591341 -0.07024110 + 27 ang 10 1 16 0 84.48385450 -0.01800510 + 28 ang 1 2 3 0 126.39168111 -0.00592824 + 29 ang 1 2 11 0 120.12267498 0.00712965 + 30 ang 1 2 14 0 109.81470968 -0.00610139 + 31 ang 1 2 16 0 51.42032910 0.06086607 + 32 ang 3 2 11 0 113.47197520 -0.00098534 + 33 ang 3 2 14 0 91.46298064 0.00134502 + 34 ang 3 2 16 0 110.73321163 -0.02339471 + 35 ang 11 2 14 0 66.78945106 -0.00255539 + 36 ang 11 2 16 0 108.24997003 -0.02432366 + 37 ang 14 2 16 0 156.70725481 0.03595645 + 38 ang 2 3 4 0 118.69564091 -0.00284883 + 39 ang 2 3 12 0 122.80260226 -0.00021096 + 40 ang 4 3 12 0 118.50145994 0.00305209 + 41 ang 3 4 6 0 111.06623006 -0.00603840 + 42 ang 3 4 5 0 111.68042687 0.00028681 + 43 ang 3 4 7 0 110.46101822 -0.00200719 + 44 ang 6 4 5 0 108.18343808 0.00403147 + 45 ang 6 4 7 0 107.24796134 0.00049671 + 46 ang 5 4 7 0 108.03760419 0.00360547 + 47 ang 1 8 16 0 63.11049447 0.08839855 + 48 ang 9 8 16 0 118.37672493 -0.08592819 + 49 ang 13 14 2 0 96.48570347 0.01186193 + 50 ang 13 14 16 0 107.49251730 -0.00254482 + 51 ang 15 16 18 0 119.53115843 0.00860266 + 52 ang 15 16 17 0 119.77301635 0.00560887 + 53 ang 15 16 1 0 95.27790398 -0.04289794 + 54 ang 15 16 8 0 68.10569609 -0.01381474 + 55 ang 15 16 2 0 101.06976545 -0.07839834 + 56 ang 15 16 14 0 91.16954000 -0.06532051 + 57 ang 18 16 17 0 119.07530640 0.00819810 + 58 ang 18 16 1 0 94.64413849 -0.01311334 + 59 ang 18 16 8 0 100.68485044 -0.04986807 + 60 ang 18 16 2 0 110.50347992 0.00386762 + 61 ang 18 16 14 0 110.18731350 0.00636190 + 62 ang 17 16 1 0 92.78189514 -0.03209484 + 63 ang 17 16 8 0 112.77907422 -0.01700164 + 64 ang 17 16 2 0 70.06256214 -0.00605399 + 65 ang 17 16 14 0 81.21654031 -0.02688710 + 66 ang 1 16 14 0 16.21384322 0.01364375 + 67 ang 8 16 2 0 45.04195082 -0.03318436 + 68 ang 8 16 14 0 32.86121530 -0.00858186 + 69 ang 2 16 14 0 12.27345250 -0.02172224 + 70 dih 8 1 2 3 186.16783268 -0.09423021 + 71 dih 8 1 2 11 7.60430188 -0.10591529 + 72 dih 8 1 2 14 -66.41800314 -0.10144658 + 73 dih 8 1 2 16 97.62180735 -0.11048102 + 74 dih 10 1 2 3 -4.37837145 0.06391555 + 75 dih 10 1 2 11 177.05809774 0.05223048 + 76 dih 10 1 2 14 103.03579273 0.05669919 + 77 dih 10 1 2 16 267.07560322 0.04766474 + 78 dih 16 1 2 3 88.54602533 0.01625081 + 79 dih 16 1 2 11 269.98249452 0.00456574 + 80 dih 16 1 2 14 195.96018951 0.00903444 + 81 dih 1 2 3 4 3.47858401 0.01124114 + 82 dih 1 2 3 12 183.27721358 0.00940142 + 83 dih 11 2 3 4 182.12403839 0.02235911 + 84 dih 11 2 3 12 1.92266796 0.02051939 + 85 dih 14 2 3 4 247.37062994 0.02034995 + 86 dih 14 2 3 12 67.16925951 0.01851023 + 87 dih 16 2 3 4 60.15743988 0.07221606 + 88 dih 16 2 3 12 239.95606945 0.07037634 + 89 dih 2 3 4 6 57.74322229 -0.00363271 + 90 dih 2 3 4 5 178.60719389 -0.00247888 + 91 dih 2 3 4 7 -61.12903580 0.00091206 + 92 dih 12 3 4 6 237.93582506 -0.00186371 + 93 dih 12 3 4 5 -1.20020334 -0.00070988 + 94 dih 12 3 4 7 119.06356698 0.00268106 + 95 dih 2 1 8 16 253.20193121 0.09438974 + 96 dih 10 1 8 16 83.14297665 -0.05500778 + 97 dih 2 1 16 15 105.73254983 -0.09093742 + 98 dih 2 1 16 18 226.00617922 -0.09047069 + 99 dih 2 1 16 17 -14.51630239 -0.08753640 + 100 dih 2 1 16 8 122.05120628 -0.01509921 + 101 dih 2 1 16 14 29.87132543 -0.01558432 + 102 dih 8 1 16 15 -16.31865645 -0.07583820 + 103 dih 8 1 16 18 103.95497294 -0.07537147 + 104 dih 8 1 16 17 223.43249133 -0.07243718 + 105 dih 8 1 16 2 237.94879372 0.01509921 + 106 dih 8 1 16 14 267.82011915 -0.00048511 + 107 dih 10 1 16 15 227.42498715 -0.08934201 + 108 dih 10 1 16 18 -12.30138347 -0.08887528 + 109 dih 10 1 16 17 107.17613493 -0.08594099 + 110 dih 10 1 16 8 243.74364360 -0.01350381 + 111 dih 10 1 16 2 121.69243732 0.00159541 + 112 dih 10 1 16 14 151.56376275 -0.01398892 + 113 dih 1 8 16 15 162.45007067 -0.08518134 + 114 dih 1 8 16 18 -79.85538762 -0.05786012 + 115 dih 1 8 16 17 48.14007793 -0.09169845 + 116 dih 1 8 16 2 28.52460813 0.00216916 + 117 dih 1 8 16 14 30.94560485 0.03562166 + 118 dih 9 8 16 15 -17.99079101 -0.12661779 + 119 dih 9 8 16 18 99.70375070 -0.09929657 + 120 dih 9 8 16 17 227.69921625 -0.13313490 + 121 dih 9 8 16 1 179.55913832 -0.04143645 + 122 dih 9 8 16 2 208.08374645 -0.03926729 + 123 dih 9 8 16 14 210.50474317 -0.00581478 + 124 dih 1 2 14 13 215.60899185 0.00597811 + 125 dih 1 2 14 16 32.92899916 0.11043246 + 126 dih 3 2 14 13 -14.59563859 -0.00200409 + 127 dih 3 2 14 16 162.72436872 0.10245026 + 128 dih 11 2 14 13 100.40107806 -0.00325369 + 129 dih 11 2 14 16 -82.27891462 0.10120066 + 130 dih 16 2 14 13 182.67999268 -0.10445435 + 131 dih 1 2 16 15 -77.58818113 -0.06460742 + 132 dih 1 2 16 18 49.95591132 -0.10095800 + 133 dih 1 2 16 17 164.55448267 -0.09439007 + 134 dih 1 2 16 8 -34.66915354 -0.00618112 + 135 dih 1 2 16 14 -40.85895922 -0.10630441 + 136 dih 3 2 16 15 161.77829059 -0.07127343 + 137 dih 3 2 16 18 -70.67761696 -0.10762401 + 138 dih 3 2 16 17 43.92095439 -0.10105608 + 139 dih 3 2 16 1 239.36647172 -0.00666601 + 140 dih 3 2 16 8 204.69731818 -0.01284714 + 141 dih 3 2 16 14 198.50751249 -0.11297042 + 142 dih 11 2 16 15 36.80054027 -0.03763949 + 143 dih 11 2 16 18 164.34463272 -0.07399007 + 144 dih 11 2 16 17 -81.05679593 -0.06742214 + 145 dih 11 2 16 1 114.38872140 0.02696793 + 146 dih 11 2 16 8 79.71956787 0.02078680 + 147 dih 11 2 16 14 73.52976218 -0.07933648 + 148 dih 14 2 16 15 -36.72922191 0.04169699 + 149 dih 14 2 16 18 90.81487054 0.00534641 + 150 dih 14 2 16 17 205.41344189 0.01191434 + 151 dih 14 2 16 1 40.85895922 0.10630441 + 152 dih 14 2 16 8 6.18980569 0.10012328 + 153 dih 13 14 16 15 146.84555539 -0.07810869 + 154 dih 13 14 16 18 269.03857118 -0.09650111 + 155 dih 13 14 16 17 26.88470766 -0.09672061 + 156 dih 13 14 16 1 251.87409091 -0.01749803 + 157 dih 13 14 16 8 190.87539494 0.01788072 + 158 dih 13 14 16 2 2.79203824 -0.10885695 + 159 dih 2 14 16 15 144.05351715 0.03074826 + 160 dih 2 14 16 18 266.24653294 0.01235583 + 161 dih 2 14 16 17 24.09266942 0.01213634 + 162 dih 2 14 16 1 249.08205267 0.09135892 + 163 dih 2 14 16 8 188.08335670 0.12673767 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 67 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48451468 Hartree +energy change -0.00004430 0.00018000 T +constrained gradient max 0.00229426 0.00100000 F +constrained gradient rms 0.00069278 0.00066667 F +gradient max 0.00229426 +gradient rms 0.00069278 +cart. step max 0.06912560 0.01000000 F +cart. step rms 0.01611779 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.77004298 -0.63291832 0.04019722 + 2 C 1.59317249 -0.87349054 0.68786915 + 3 C 0.92310050 0.02012025 1.63133011 + 4 C 1.54753555 1.43919319 1.90199948 + 5 F 0.80378186 2.15301869 2.76438506 + 6 F 1.66247611 2.15857219 0.73951387 + 7 F 2.81244626 1.31519052 2.43179371 + 8 C 3.25529785 -1.52100982 -0.96145643 + 9 N 3.63293369 -2.23312662 -1.80045146 + 10 H 3.29077095 0.31618314 0.12711824 + 11 H 1.07247944 -1.81589319 0.53951270 + 12 O -0.10485748 -0.28645000 2.21792089 + 13 I -2.92981716 0.57441578 0.01631552 + 14 I -1.17954512 -0.62166468 -1.70600346 + 15 H 4.90117723 -2.41661531 1.09157281 + 16 C 4.66694473 -1.53658747 1.67778667 + 17 H 3.98165727 -1.61368909 2.51280139 + 18 H 5.28930339 -0.65361045 1.58723711 + +Total System Charge 0.00000 + + *** GOStep68 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000594 0.000125 -0.000728 + 2 C 0.000726 0.000446 0.000680 + 3 C -0.000715 0.000213 -0.000362 + 4 C 0.000179 -0.000074 0.000162 + 5 F -0.000015 -0.000040 -0.000100 + 6 F -0.000077 0.000159 -0.000087 + 7 F -0.000013 -0.000019 0.000116 + 8 C 0.002178 -0.001926 -0.002452 + 9 N -0.001502 0.002274 0.003206 + 10 H 0.000023 -0.000001 -0.000171 + 11 H -0.000030 0.000012 0.000235 + 12 O 0.000407 -0.000305 -0.000104 + 13 I -0.001248 0.000208 -0.000139 + 14 I 0.000673 -0.000428 0.000569 + 15 H 0.000094 0.000172 -0.000060 + 16 C -0.000986 -0.000838 -0.000580 + 17 H -0.000193 0.000028 -0.000220 + 18 H -0.000095 -0.000007 0.000034 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.27681E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.96181E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27681 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36468974 0.02434142 + 2 bnd 2 3 0 0 1.46207226 -0.00838039 + 3 bnd 3 4 0 0 1.57383260 -0.00089219 + 4 bnd 4 6 0 0 1.37189296 0.00111905 + 5 bnd 4 5 0 0 1.34403321 -0.00074035 + 6 bnd 4 7 0 0 1.37697411 0.00283049 + 7 bnd 1 8 0 0 1.42389917 0.00358648 + 8 bnd 8 9 0 0 1.16345684 -0.01417992 + 9 bnd 1 10 0 0 1.08605086 -0.00117364 + 10 bnd 2 11 0 0 1.08685493 -0.00066148 + 11 bnd 3 12 0 0 1.22260855 0.00601128 + 12 bnd 13 14 0 0 2.73138121 -0.00284309 + 13 bnd 15 16 0 0 1.08303304 -0.00003503 + 14 bnd 16 18 0 0 1.08405624 0.00007558 + 15 bnd 16 17 0 0 1.08296498 -0.00013322 + 16 bnd 1 16 0 0 2.66393570 -0.39086979 + 17 bnd 8 16 0 0 2.99309100 -0.17745473 + 18 bnd 2 14 0 0 3.67178502 -0.10801078 + 19 bnd 2 16 0 0 3.29662101 -0.25819338 + 20 bnd 14 16 0 0 6.81678538 -0.34060326 + 21 bnd 13 16 0 0 8.05776721 -0.25082268 + 22 ang 2 1 8 0 121.18465864 -0.00877305 + 23 ang 2 1 10 0 121.97517242 -0.00798285 + 24 ang 2 1 16 0 105.21984018 0.04221368 + 25 ang 8 1 10 0 115.97357865 -0.00408654 + 26 ang 8 1 16 0 88.75035440 0.06865857 + 27 ang 10 1 16 0 84.59670345 0.01014988 + 28 ang 1 2 3 0 126.42245517 0.00462472 + 29 ang 1 2 11 0 120.08067902 -0.00654902 + 30 ang 1 2 14 0 109.25089228 0.05076753 + 31 ang 1 2 16 0 51.23657107 -0.05940068 + 32 ang 3 2 11 0 113.48315325 0.00158996 + 33 ang 3 2 14 0 91.87415664 -0.03521730 + 34 ang 3 2 16 0 110.88485720 0.01215506 + 35 ang 11 2 14 0 66.96458865 -0.00407026 + 36 ang 11 2 16 0 108.25670683 0.02985046 + 37 ang 14 2 16 0 156.01662144 0.01414516 + 38 ang 2 3 4 0 118.70076114 0.00266842 + 39 ang 2 3 12 0 122.79811850 0.00152312 + 40 ang 4 3 12 0 118.50089673 -0.00418815 + 41 ang 3 4 6 0 111.11977175 0.00491901 + 42 ang 3 4 5 0 111.69553402 0.00063318 + 43 ang 3 4 7 0 110.45318124 0.00417477 + 44 ang 6 4 5 0 108.15363358 -0.00384365 + 45 ang 6 4 7 0 107.23438819 -0.00166923 + 46 ang 5 4 7 0 108.01673121 -0.00471280 + 47 ang 1 8 16 0 62.85021211 -0.08730271 + 48 ang 9 8 16 0 118.65935110 0.08270133 + 49 ang 13 14 2 0 95.90167107 0.02714391 + 50 ang 13 14 16 0 107.17888251 0.01772660 + 51 ang 15 16 18 0 119.50264815 -0.00873903 + 52 ang 15 16 17 0 119.75880105 -0.00652548 + 53 ang 15 16 1 0 95.56115082 0.03210784 + 54 ang 15 16 8 0 68.21967333 0.01079881 + 55 ang 15 16 2 0 101.68682785 0.04820672 + 56 ang 15 16 14 0 91.48223351 0.05979189 + 57 ang 18 16 17 0 119.05691628 -0.00898561 + 58 ang 18 16 1 0 94.65470285 0.01548470 + 59 ang 18 16 8 0 101.12054511 0.02603407 + 60 ang 18 16 2 0 110.26583326 0.01481381 + 61 ang 18 16 14 0 109.97445618 0.00685732 + 62 ang 17 16 1 0 92.72511077 0.04785049 + 63 ang 17 16 8 0 112.44622962 0.05101685 + 64 ang 17 16 2 0 69.86944225 0.02710972 + 65 ang 17 16 14 0 81.34859146 0.02626326 + 66 ang 1 16 14 0 15.97419236 0.00037600 + 67 ang 8 16 2 0 45.12337886 0.03440179 + 68 ang 8 16 14 0 32.55148501 0.03677241 + 69 ang 2 16 14 0 12.64686244 -0.00489437 + 70 dih 8 1 2 3 186.55390260 0.07747154 + 71 dih 8 1 2 11 7.99259357 0.09554388 + 72 dih 8 1 2 14 -65.94409836 0.07649453 + 73 dih 8 1 2 16 97.94662333 0.10824744 + 74 dih 10 1 2 3 -4.53402786 -0.06769659 + 75 dih 10 1 2 11 176.90466312 -0.04962425 + 76 dih 10 1 2 14 102.96797118 -0.06867360 + 77 dih 10 1 2 16 266.85869287 -0.03692070 + 78 dih 16 1 2 3 88.60727927 -0.03077589 + 79 dih 16 1 2 11 270.04597025 -0.01270356 + 80 dih 16 1 2 14 196.10927831 -0.03175291 + 81 dih 1 2 3 4 3.32027350 0.00796338 + 82 dih 1 2 3 12 183.14550149 0.00876357 + 83 dih 11 2 3 4 181.96294114 -0.00917277 + 84 dih 11 2 3 12 1.78816914 -0.00837258 + 85 dih 14 2 3 4 247.59172047 -0.03057323 + 86 dih 14 2 3 12 67.41694846 -0.02977304 + 87 dih 16 2 3 4 59.86573889 -0.05827401 + 88 dih 16 2 3 12 239.69096688 -0.05747382 + 89 dih 2 3 4 6 57.65713834 0.00855854 + 90 dih 2 3 4 5 178.53058793 0.00749927 + 91 dih 2 3 4 7 -61.22731947 0.00479309 + 92 dih 12 3 4 6 237.82430833 0.00777734 + 93 dih 12 3 4 5 -1.30224208 0.00671807 + 94 dih 12 3 4 7 118.93985052 0.00401189 + 95 dih 2 1 8 16 252.91834156 -0.09158769 + 96 dih 10 1 8 16 83.37347099 0.04553301 + 97 dih 2 1 16 15 106.62119491 0.03880348 + 98 dih 2 1 16 18 226.90989835 0.03697474 + 99 dih 2 1 16 17 -13.63690580 0.03543628 + 100 dih 2 1 16 8 122.06036110 0.01710543 + 101 dih 2 1 16 14 30.84431628 -0.06709848 + 102 dih 8 1 16 15 -15.43916619 0.02169806 + 103 dih 8 1 16 18 104.84953725 0.01986931 + 104 dih 8 1 16 17 224.30273309 0.01833086 + 105 dih 8 1 16 2 237.93963890 -0.01710543 + 106 dih 8 1 16 14 268.78395518 -0.08420390 + 107 dih 10 1 16 15 228.32421010 0.03514584 + 108 dih 10 1 16 18 -11.38708646 0.03331709 + 109 dih 10 1 16 17 108.06610938 0.03177864 + 110 dih 10 1 16 8 243.76337629 0.01344778 + 111 dih 10 1 16 2 121.70301519 -0.00365764 + 112 dih 10 1 16 14 152.54733147 -0.07075612 + 113 dih 1 8 16 15 163.42136827 0.02587658 + 114 dih 1 8 16 18 -79.06705335 0.00700871 + 115 dih 1 8 16 17 49.01210594 0.04278770 + 116 dih 1 8 16 2 28.53669731 -0.00300374 + 117 dih 1 8 16 14 30.75463618 -0.03589788 + 118 dih 9 8 16 15 -16.83879072 0.05907976 + 119 dih 9 8 16 18 100.67278765 0.04021189 + 120 dih 9 8 16 17 228.75194695 0.07599088 + 121 dih 9 8 16 1 179.73984101 0.03320318 + 122 dih 9 8 16 2 208.27653832 0.03019945 + 123 dih 9 8 16 14 210.49447718 -0.00269470 + 124 dih 1 2 14 13 217.92357424 -0.18413641 + 125 dih 1 2 14 16 32.15918752 -0.08345305 + 126 dih 3 2 14 13 -12.23506868 -0.17966634 + 127 dih 3 2 14 16 162.00054459 -0.07898298 + 128 dih 11 2 14 13 102.55685915 -0.16058679 + 129 dih 11 2 14 16 -83.20752757 -0.05990342 + 130 dih 16 2 14 13 185.76438672 -0.10068337 + 131 dih 1 2 16 15 -76.87986886 0.02022633 + 132 dih 1 2 16 18 50.88702244 0.04750599 + 133 dih 1 2 16 17 165.47371367 0.04129356 + 134 dih 1 2 16 8 -34.66772781 0.00726703 + 135 dih 1 2 16 14 -40.12528976 0.08607685 + 136 dih 3 2 16 15 162.54824617 0.02072057 + 137 dih 3 2 16 18 -69.68486252 0.04800023 + 138 dih 3 2 16 17 44.90182871 0.04178780 + 139 dih 3 2 16 1 239.42811504 0.00049424 + 140 dih 3 2 16 8 204.76038722 0.00776127 + 141 dih 3 2 16 14 199.30282527 0.08657109 + 142 dih 11 2 16 15 37.45020859 -0.00998584 + 143 dih 11 2 16 18 165.21709990 0.01729381 + 144 dih 11 2 16 17 -80.19620887 0.01108138 + 145 dih 11 2 16 1 114.33007745 -0.03021218 + 146 dih 11 2 16 8 79.66234964 -0.02294514 + 147 dih 11 2 16 14 74.20478769 0.05586467 + 148 dih 14 2 16 15 -36.75457910 -0.06585051 + 149 dih 14 2 16 18 91.01231221 -0.03857086 + 150 dih 14 2 16 17 205.59900343 -0.04478329 + 151 dih 14 2 16 1 40.12528976 -0.08607685 + 152 dih 14 2 16 8 5.45756195 -0.07880981 + 153 dih 13 14 16 15 150.11605257 -0.16329663 + 154 dih 13 14 16 18 272.36265237 -0.14416658 + 155 dih 13 14 16 17 30.22889642 -0.14473472 + 156 dih 13 14 16 1 255.29630073 -0.25588870 + 157 dih 13 14 16 8 193.19814627 -0.21041145 + 158 dih 13 14 16 2 6.00243540 -0.10496745 + 159 dih 2 14 16 15 144.11361717 -0.05832917 + 160 dih 2 14 16 18 266.36021697 -0.03919913 + 161 dih 2 14 16 17 24.22646102 -0.03976727 + 162 dih 2 14 16 1 249.29386533 -0.15092125 + 163 dih 2 14 16 8 187.19571088 -0.10544399 + +---------------------------------------------------------------------- +Geometry Convergence after Step 68 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48454723 Hartree +energy change -0.00003255 0.00018000 T +constrained gradient max 0.00319488 0.00100000 F +constrained gradient rms 0.00086220 0.00066667 F +gradient max 0.00319488 +gradient rms 0.00086220 +cart. step max 0.02525082 0.01000000 F +cart. step rms 0.00916138 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.77734718 -0.64321952 0.04941490 + 2 C 1.59474460 -0.87899414 0.69298324 + 3 C 0.92342032 0.01699334 1.63172962 + 4 C 1.55021319 1.43460636 1.90350012 + 5 F 0.80530696 2.15105967 2.76266437 + 6 F 1.67163917 2.15365440 0.74137099 + 7 F 2.81305443 1.30837418 2.43845202 + 8 C 3.25314892 -1.52784416 -0.96023365 + 9 N 3.62044853 -2.23972293 -1.80337321 + 10 H 3.29461101 0.30819786 0.12997915 + 11 H 1.07365798 -1.82110890 0.54452663 + 12 O -0.10839364 -0.28548220 2.21476320 + 13 I -2.90549765 0.57975810 0.01990406 + 14 I -1.16002757 -0.62134265 -1.70325858 + 15 H 4.90317915 -2.39732700 1.08231312 + 16 C 4.64980410 -1.52115003 1.66640784 + 17 H 3.96819129 -1.61326481 2.50290579 + 18 H 5.26405258 -0.63154931 1.58539291 + +Total System Charge 0.00000 + + *** GOStep69 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000622 -0.000178 -0.000818 + 2 C 0.000162 0.000493 0.000440 + 3 C -0.000884 0.000348 -0.000485 + 4 C 0.000074 -0.000229 0.000136 + 5 F 0.000101 -0.000043 -0.000170 + 6 F -0.000097 0.000258 0.000014 + 7 F -0.000052 0.000081 0.000196 + 8 C 0.002753 -0.002505 -0.003907 + 9 N -0.002104 0.003169 0.004515 + 10 H 0.000084 -0.000068 -0.000160 + 11 H 0.000039 -0.000023 0.000246 + 12 O 0.000317 -0.000240 -0.000078 + 13 I -0.001151 0.000177 -0.000099 + 14 I 0.000712 -0.000432 0.000693 + 15 H 0.000152 0.000219 -0.000049 + 16 C -0.000387 -0.001077 -0.000182 + 17 H -0.000260 0.000051 -0.000274 + 18 H -0.000080 -0.000000 -0.000017 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.15540E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.23798E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.23798 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36686457 0.01562966 + 2 bnd 2 3 0 0 1.46106626 -0.01042469 + 3 bnd 3 4 0 0 1.57364392 -0.00200863 + 4 bnd 4 6 0 0 1.37197612 0.00095423 + 5 bnd 4 5 0 0 1.34400663 0.00036012 + 6 bnd 4 7 0 0 1.37727125 0.00291961 + 7 bnd 1 8 0 0 1.42419740 0.00439602 + 8 bnd 8 9 0 0 1.16299816 0.00344222 + 9 bnd 1 10 0 0 1.08593162 -0.00085372 + 10 bnd 2 11 0 0 1.08680764 -0.00034463 + 11 bnd 3 12 0 0 1.22313518 0.00426097 + 12 bnd 13 14 0 0 2.73104345 -0.00244707 + 13 bnd 15 16 0 0 1.08307508 0.00063954 + 14 bnd 16 18 0 0 1.08409135 0.00030747 + 15 bnd 16 17 0 0 1.08296351 0.00008240 + 16 bnd 1 16 0 0 2.62517105 -0.33574458 + 17 bnd 8 16 0 0 2.97488420 -0.15996614 + 18 bnd 2 14 0 0 3.66020885 -0.09989320 + 19 bnd 2 16 0 0 3.27006242 -0.23741540 + 20 bnd 14 16 0 0 6.77631531 -0.36440699 + 21 bnd 13 16 0 0 8.01295041 -0.42731994 + 22 ang 2 1 8 0 121.04373073 -0.01121474 + 23 ang 2 1 10 0 121.89166383 -0.00629549 + 24 ang 2 1 16 0 105.62952422 0.03013441 + 25 ang 8 1 10 0 115.95455823 0.00108180 + 26 ang 8 1 16 0 89.46419671 0.05558966 + 27 ang 10 1 16 0 84.69552545 0.01073706 + 28 ang 1 2 3 0 126.46066693 0.00206347 + 29 ang 1 2 11 0 120.00283854 -0.00632580 + 30 ang 1 2 14 0 109.31627154 -0.00318146 + 31 ang 1 2 16 0 50.63356111 -0.04580916 + 32 ang 3 2 11 0 113.51948530 0.00409610 + 33 ang 3 2 14 0 91.81379253 0.00240237 + 34 ang 3 2 16 0 111.00382743 0.00941198 + 35 ang 11 2 14 0 67.09120172 0.00861112 + 36 ang 11 2 16 0 108.56460031 0.02494499 + 37 ang 14 2 16 0 155.76194428 -0.02638336 + 38 ang 2 3 4 0 118.71070838 -0.00236515 + 39 ang 2 3 12 0 122.83476941 0.00389134 + 40 ang 4 3 12 0 118.45429223 -0.00153811 + 41 ang 3 4 6 0 111.16756168 0.00148729 + 42 ang 3 4 5 0 111.70691700 0.00104554 + 43 ang 3 4 7 0 110.47062500 -0.00110106 + 44 ang 6 4 5 0 108.12864420 0.00026273 + 45 ang 6 4 7 0 107.21090233 -0.00190244 + 46 ang 5 4 7 0 107.98427125 0.00007990 + 47 ang 1 8 16 0 61.93399835 -0.07253716 + 48 ang 9 8 16 0 119.55177307 0.07146511 + 49 ang 13 14 2 0 95.67640865 -0.02982851 + 50 ang 13 14 16 0 107.01428512 -0.01947030 + 51 ang 15 16 18 0 119.40539050 -0.00626601 + 52 ang 15 16 17 0 119.66908320 -0.00712108 + 53 ang 15 16 1 0 96.04008055 0.03958568 + 54 ang 15 16 8 0 68.39829147 0.01162904 + 55 ang 15 16 2 0 102.52612758 0.07290124 + 56 ang 15 16 14 0 92.28214688 0.06631953 + 57 ang 18 16 17 0 118.95604654 -0.00828007 + 58 ang 18 16 1 0 94.80009564 0.01003840 + 59 ang 18 16 8 0 101.64653516 0.04780751 + 60 ang 18 16 2 0 110.24035932 -0.00622880 + 61 ang 18 16 14 0 109.85637739 -0.01214742 + 62 ang 17 16 1 0 93.16957126 0.03554065 + 63 ang 17 16 8 0 112.72536209 0.01876885 + 64 ang 17 16 2 0 70.03904278 0.01101279 + 65 ang 17 16 14 0 81.70715832 0.02826669 + 66 ang 1 16 14 0 15.79442174 -0.01511950 + 67 ang 8 16 2 0 45.49241766 0.02983099 + 68 ang 8 16 14 0 32.72416445 0.01011014 + 69 ang 2 16 14 0 12.81160667 0.01627209 + 70 dih 8 1 2 3 187.33073643 0.06112702 + 71 dih 8 1 2 11 8.93260474 0.07007044 + 72 dih 8 1 2 14 -65.16983103 0.06291680 + 73 dih 8 1 2 16 99.03594778 0.08357774 + 74 dih 10 1 2 3 -5.20321620 -0.05287580 + 75 dih 10 1 2 11 176.39865211 -0.04393238 + 76 dih 10 1 2 14 102.29621633 -0.05108602 + 77 dih 10 1 2 16 266.50199515 -0.03042508 + 78 dih 16 1 2 3 88.29478865 -0.02245072 + 79 dih 16 1 2 11 269.89665696 -0.01350730 + 80 dih 16 1 2 14 195.79422118 -0.02066093 + 81 dih 1 2 3 4 3.36638893 0.00215435 + 82 dih 1 2 3 12 183.18907252 -0.00071123 + 83 dih 11 2 3 4 181.85350583 -0.00639993 + 84 dih 11 2 3 12 1.67618942 -0.00926551 + 85 dih 14 2 3 4 247.58806853 0.00349703 + 86 dih 14 2 3 12 67.41075212 0.00063145 + 87 dih 16 2 3 4 59.23594349 -0.04885071 + 88 dih 16 2 3 12 239.05862708 -0.05171629 + 89 dih 2 3 4 6 57.70560697 0.00131451 + 90 dih 2 3 4 5 178.58817755 0.00339940 + 91 dih 2 3 4 7 -61.19139218 0.00344876 + 92 dih 12 3 4 6 237.87506596 0.00404078 + 93 dih 12 3 4 5 -1.24236346 0.00612567 + 94 dih 12 3 4 7 118.97806681 0.00617503 + 95 dih 2 1 8 16 252.01072170 -0.06874688 + 96 dih 10 1 8 16 83.83598392 0.03929045 + 97 dih 2 1 16 15 107.52834124 0.08524103 + 98 dih 2 1 16 18 227.81654005 0.08619637 + 99 dih 2 1 16 17 -12.76154128 0.08327889 + 100 dih 2 1 16 8 122.20158940 0.00900711 + 101 dih 2 1 16 14 30.64615102 -0.00402597 + 102 dih 8 1 16 15 -14.67324816 0.07623392 + 103 dih 8 1 16 18 105.61495066 0.07718926 + 104 dih 8 1 16 17 225.03686932 0.07427178 + 105 dih 8 1 16 2 237.79841060 -0.00900711 + 106 dih 8 1 16 14 268.44456162 -0.01303307 + 107 dih 10 1 16 15 229.19555910 0.08289590 + 108 dih 10 1 16 18 -10.51624209 0.08385124 + 109 dih 10 1 16 17 108.90567657 0.08093376 + 110 dih 10 1 16 8 243.86880725 0.00666198 + 111 dih 10 1 16 2 121.66721786 -0.00234513 + 112 dih 10 1 16 14 152.31336888 -0.00637109 + 113 dih 1 8 16 15 164.28046842 0.08521825 + 114 dih 1 8 16 18 -78.48970295 0.06117308 + 115 dih 1 8 16 17 49.99082235 0.09449694 + 116 dih 1 8 16 2 28.53010056 0.00034300 + 117 dih 1 8 16 14 30.21914622 -0.04050529 + 118 dih 9 8 16 15 -15.74754279 0.08093447 + 119 dih 9 8 16 18 101.48228584 0.05688930 + 120 dih 9 8 16 17 229.96281115 0.09021316 + 121 dih 9 8 16 1 179.97198880 -0.00428378 + 122 dih 9 8 16 2 208.50208936 -0.00394078 + 123 dih 9 8 16 14 210.19113502 -0.04478907 + 124 dih 1 2 14 13 217.85549792 0.03458234 + 125 dih 1 2 14 16 30.83541571 -0.11465532 + 126 dih 3 2 14 13 -12.26799271 0.03702986 + 127 dih 3 2 14 16 160.71192508 -0.11220779 + 128 dih 11 2 14 13 102.57079205 0.03883530 + 129 dih 11 2 14 16 -84.44929015 -0.11040235 + 130 dih 16 2 14 13 187.02008220 0.14923766 + 131 dih 1 2 16 15 -76.26308654 0.06081947 + 132 dih 1 2 16 18 51.90575519 0.09530297 + 133 dih 1 2 16 17 166.42885218 0.09041967 + 134 dih 1 2 16 8 -34.61171078 0.00277749 + 135 dih 1 2 16 14 -38.73239421 0.11940483 + 136 dih 3 2 16 15 163.18004948 0.06314846 + 137 dih 3 2 16 18 -68.65110879 0.09763196 + 138 dih 3 2 16 17 45.87198820 0.09274866 + 139 dih 3 2 16 1 239.44313602 0.00232899 + 140 dih 3 2 16 8 204.83142524 0.00510648 + 141 dih 3 2 16 14 200.71074181 0.12173383 + 142 dih 11 2 16 15 37.73842414 0.03450037 + 143 dih 11 2 16 18 165.90726587 0.06898386 + 144 dih 11 2 16 17 -79.56963714 0.06410057 + 145 dih 11 2 16 1 114.00151068 -0.02631910 + 146 dih 11 2 16 8 79.38979990 -0.02354161 + 147 dih 11 2 16 14 75.26911647 0.09308573 + 148 dih 14 2 16 15 -37.53069233 -0.05858537 + 149 dih 14 2 16 18 90.63814940 -0.02410187 + 150 dih 14 2 16 17 205.16124639 -0.02898516 + 151 dih 14 2 16 1 38.73239421 -0.11940483 + 152 dih 14 2 16 8 4.12068343 -0.11662735 + 153 dih 13 14 16 15 150.78302929 0.10761860 + 154 dih 13 14 16 18 273.25097993 0.12754567 + 155 dih 13 14 16 17 31.12589662 0.12802892 + 156 dih 13 14 16 1 255.02447849 0.03274398 + 157 dih 13 14 16 8 192.74645104 0.00658929 + 158 dih 13 14 16 2 7.30692846 0.15557984 + 159 dih 2 14 16 15 143.47610082 -0.04796124 + 160 dih 2 14 16 18 265.94405146 -0.02803417 + 161 dih 2 14 16 17 23.81896816 -0.02755092 + 162 dih 2 14 16 1 247.71755002 -0.12283587 + 163 dih 2 14 16 8 185.43952258 -0.14899055 + +---------------------------------------------------------------------- +Geometry Convergence after Step 69 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48454000 Hartree +energy change 0.00000722 0.00018000 T +constrained gradient max 0.00450413 0.00100000 F +constrained gradient rms 0.00114879 0.00066667 F +gradient max 0.00450413 +gradient rms 0.00114879 +cart. step max 0.05623118 0.01000000 F +cart. step rms 0.01325875 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.76196521 -0.63553908 0.04008839 + 2 C 1.59049729 -0.88140513 0.69464137 + 3 C 0.92087291 0.01039172 1.64003612 + 4 C 1.53944182 1.43308455 1.90455596 + 5 F 0.79650561 2.14506780 2.76921736 + 6 F 1.64525213 2.15043371 0.74001510 + 7 F 2.80758697 1.31606737 2.42813228 + 8 C 3.24782465 -1.52444572 -0.96033526 + 9 N 3.62643766 -2.23688006 -1.79985996 + 10 H 3.27890936 0.31593594 0.12353105 + 11 H 1.07428212 -1.82696716 0.55063707 + 12 O -0.10218821 -0.30010801 2.23285584 + 13 I -2.88466072 0.63598928 -0.00465405 + 14 I -1.17534935 -0.64380729 -1.70775498 + 15 H 4.91581754 -2.40434430 1.08401329 + 16 C 4.67241410 -1.52835242 1.67260809 + 17 H 3.98786296 -1.61489514 2.50731794 + 18 H 5.28542851 -0.63858783 1.58439695 + +Total System Charge 0.00000 + + *** GOStep70 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000146 0.000290 -0.000825 + 2 C 0.001159 0.000535 0.000599 + 3 C -0.000705 0.000069 -0.000434 + 4 C 0.000132 -0.000051 0.000180 + 5 F -0.000087 -0.000025 -0.000039 + 6 F -0.000022 0.000100 -0.000097 + 7 F -0.000040 -0.000087 0.000018 + 8 C 0.000929 0.000036 0.000360 + 9 N -0.000295 0.000177 0.000607 + 10 H 0.000027 0.000001 -0.000035 + 11 H 0.000019 -0.000017 0.000178 + 12 O 0.000548 -0.000194 -0.000088 + 13 I -0.001209 0.000232 -0.000193 + 14 I 0.000655 -0.000434 0.000647 + 15 H 0.000135 0.000134 -0.000036 + 16 C -0.001139 -0.000800 -0.000658 + 17 H -0.000193 0.000019 -0.000210 + 18 H -0.000062 0.000016 0.000026 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.25155E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.25155 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36426786 -0.01593226 + 2 bnd 2 3 0 0 1.46200878 0.01127744 + 3 bnd 3 4 0 0 1.57373858 0.00242993 + 4 bnd 4 6 0 0 1.37183857 -0.00117702 + 5 bnd 4 5 0 0 1.34406611 -0.00074368 + 6 bnd 4 7 0 0 1.37695943 -0.00299301 + 7 bnd 1 8 0 0 1.42374924 -0.00455490 + 8 bnd 8 9 0 0 1.16435056 -0.01070327 + 9 bnd 1 10 0 0 1.08604725 0.00079180 + 10 bnd 2 11 0 0 1.08687759 0.00038057 + 11 bnd 3 12 0 0 1.22249718 -0.00417655 + 12 bnd 13 14 0 0 2.73133253 0.00224775 + 13 bnd 15 16 0 0 1.08307472 -0.00074269 + 14 bnd 16 18 0 0 1.08408896 -0.00031719 + 15 bnd 16 17 0 0 1.08297759 -0.00008913 + 16 bnd 1 16 0 0 2.66684292 0.35483408 + 17 bnd 8 16 0 0 2.99363676 0.17206104 + 18 bnd 2 14 0 0 3.67122168 0.10506075 + 19 bnd 2 16 0 0 3.29744916 0.25682076 + 20 bnd 14 16 0 0 6.81216647 0.37786249 + 21 bnd 13 16 0 0 8.03784568 0.42528856 + 22 ang 2 1 8 0 121.17393890 0.01192663 + 23 ang 2 1 10 0 121.98820928 0.00661812 + 24 ang 2 1 16 0 105.13517045 -0.02909896 + 25 ang 8 1 10 0 116.01042908 -0.00193060 + 26 ang 8 1 16 0 88.66250430 -0.05751838 + 27 ang 10 1 16 0 84.56502670 -0.01117109 + 28 ang 1 2 3 0 126.41339929 -0.00078805 + 29 ang 1 2 11 0 120.06947579 0.00561660 + 30 ang 1 2 14 0 108.74092240 -0.00433625 + 31 ang 1 2 16 0 51.32522200 0.04629765 + 32 ang 3 2 11 0 113.50384636 -0.00467837 + 33 ang 3 2 14 0 92.21286671 0.00381972 + 34 ang 3 2 16 0 110.85305712 -0.00775761 + 35 ang 11 2 14 0 67.15620197 -0.00689257 + 36 ang 11 2 16 0 108.21094462 -0.02744771 + 37 ang 14 2 16 0 155.63271038 0.01813078 + 38 ang 2 3 4 0 118.69182882 0.00414440 + 39 ang 2 3 12 0 122.81589232 -0.00507177 + 40 ang 4 3 12 0 118.49205520 0.00093536 + 41 ang 3 4 6 0 111.12195345 -0.00070147 + 42 ang 3 4 5 0 111.70013842 -0.00102649 + 43 ang 3 4 7 0 110.43118528 0.00287886 + 44 ang 6 4 5 0 108.16425431 -0.00165547 + 45 ang 6 4 7 0 107.22867064 0.00212148 + 46 ang 5 4 7 0 108.02746511 -0.00160260 + 47 ang 1 8 16 0 62.94804292 0.07567907 + 48 ang 9 8 16 0 118.59477400 -0.07425701 + 49 ang 13 14 2 0 95.38043864 0.02211530 + 50 ang 13 14 16 0 106.77676724 0.01593430 + 51 ang 15 16 18 0 119.50657802 0.00644401 + 52 ang 15 16 17 0 119.75462906 0.00753514 + 53 ang 15 16 1 0 95.68684813 -0.04027518 + 54 ang 15 16 8 0 68.28625400 -0.01131324 + 55 ang 15 16 2 0 101.97886150 -0.07332742 + 56 ang 15 16 14 0 91.61979231 -0.07019345 + 57 ang 18 16 17 0 119.06057057 0.00877359 + 58 ang 18 16 1 0 94.61729547 -0.01055427 + 59 ang 18 16 8 0 101.32962547 -0.04798005 + 60 ang 18 16 2 0 110.08073295 0.00433879 + 61 ang 18 16 14 0 109.78320393 0.01001741 + 62 ang 17 16 1 0 92.62249101 -0.03860960 + 63 ang 17 16 8 0 112.15995969 -0.02284653 + 64 ang 17 16 2 0 69.72577136 -0.01275474 + 65 ang 17 16 14 0 81.38637750 -0.02627718 + 66 ang 1 16 14 0 15.80575421 0.01212123 + 67 ang 8 16 2 0 45.09992904 -0.03208127 + 68 ang 8 16 14 0 32.31645736 -0.01644978 + 69 ang 2 16 14 0 12.84712984 -0.01215366 + 70 dih 8 1 2 3 186.41501512 -0.06077460 + 71 dih 8 1 2 11 7.83048159 -0.06884096 + 72 dih 8 1 2 14 -66.07176434 -0.05980832 + 73 dih 8 1 2 16 97.78052103 -0.08501316 + 74 dih 10 1 2 3 -4.41802707 0.05443459 + 75 dih 10 1 2 11 176.99743940 0.04636822 + 76 dih 10 1 2 14 103.09519347 0.05540086 + 77 dih 10 1 2 16 266.94747884 0.03019602 + 78 dih 16 1 2 3 88.63449408 0.02423857 + 79 dih 16 1 2 11 270.04996056 0.01617220 + 80 dih 16 1 2 14 196.14771463 0.02520484 + 81 dih 1 2 3 4 3.29349455 0.00091467 + 82 dih 1 2 3 12 183.11869545 0.00283388 + 83 dih 11 2 3 4 181.95771186 0.00863868 + 84 dih 11 2 3 12 1.78291276 0.01055789 + 85 dih 14 2 3 4 247.95029876 0.00368351 + 86 dih 14 2 3 12 67.77549966 0.00560272 + 87 dih 16 2 3 4 59.92932051 0.05353129 + 88 dih 16 2 3 12 239.75452141 0.05545050 + 89 dih 2 3 4 6 57.61339513 -0.00294935 + 90 dih 2 3 4 5 178.50509550 -0.00625390 + 91 dih 2 3 4 7 -61.25109729 -0.00700966 + 92 dih 12 3 4 6 237.78054360 -0.00476796 + 93 dih 12 3 4 5 -1.32775602 -0.00807251 + 94 dih 12 3 4 7 118.91605119 -0.00882827 + 95 dih 2 1 8 16 253.07496060 0.06862505 + 96 dih 10 1 8 16 83.29184564 -0.04065109 + 97 dih 2 1 16 15 107.07718220 -0.08390763 + 98 dih 2 1 16 18 227.38287788 -0.08486114 + 99 dih 2 1 16 17 -13.17622226 -0.08187809 + 100 dih 2 1 16 8 122.01016093 -0.00869988 + 101 dih 2 1 16 14 31.40600407 0.01982982 + 102 dih 8 1 16 15 -14.93297872 -0.07520776 + 103 dih 8 1 16 18 105.37271695 -0.07616126 + 104 dih 8 1 16 17 224.81361682 -0.07317822 + 105 dih 8 1 16 2 237.98983907 0.00869988 + 106 dih 8 1 16 14 269.39584315 0.02852970 + 107 dih 10 1 16 15 228.78073463 -0.08128796 + 108 dih 10 1 16 18 -10.91356969 -0.08224146 + 109 dih 10 1 16 17 108.52733017 -0.07925842 + 110 dih 10 1 16 8 243.71371336 -0.00608020 + 111 dih 10 1 16 2 121.70355243 0.00261968 + 112 dih 10 1 16 14 153.10955650 0.02244950 + 113 dih 1 8 16 15 163.97808655 -0.08408594 + 114 dih 1 8 16 18 -78.57744960 -0.05978877 + 115 dih 1 8 16 17 49.48347993 -0.09493702 + 116 dih 1 8 16 2 28.56152420 -0.00113148 + 117 dih 1 8 16 14 30.62872809 0.04075629 + 118 dih 9 8 16 15 -16.35248053 -0.07140453 + 119 dih 9 8 16 18 101.09198332 -0.04710736 + 120 dih 9 8 16 17 229.15291285 -0.08225562 + 121 dih 9 8 16 1 179.66943291 0.01268141 + 122 dih 9 8 16 2 208.23095711 0.01154993 + 123 dih 9 8 16 14 210.29816100 0.05343770 + 124 dih 1 2 14 13 220.02490270 -0.01067724 + 125 dih 1 2 14 16 31.75293813 0.11248186 + 126 dih 3 2 14 13 -10.15199508 -0.01109343 + 127 dih 3 2 14 16 161.57604035 0.11206567 + 128 dih 11 2 14 13 104.48059390 -0.01678760 + 129 dih 11 2 14 16 -83.79137067 0.10637150 + 130 dih 16 2 14 13 188.27196457 -0.12315910 + 131 dih 1 2 16 15 -76.50239636 -0.05902184 + 132 dih 1 2 16 18 51.35063355 -0.09455123 + 133 dih 1 2 16 17 165.95124105 -0.08915384 + 134 dih 1 2 16 8 -34.69284943 -0.00264286 + 135 dih 1 2 16 14 -39.66817834 -0.11863466 + 136 dih 3 2 16 15 162.91761586 -0.06180209 + 137 dih 3 2 16 18 -69.22935423 -0.09733148 + 138 dih 3 2 16 17 45.37125327 -0.09193408 + 139 dih 3 2 16 1 239.42001222 -0.00278025 + 140 dih 3 2 16 8 204.72716279 -0.00542311 + 141 dih 3 2 16 14 199.75183388 -0.12141490 + 142 dih 11 2 16 15 37.84667387 -0.03179838 + 143 dih 11 2 16 18 165.69970378 -0.06732777 + 144 dih 11 2 16 17 -79.69968873 -0.06193038 + 145 dih 11 2 16 1 114.34907022 0.02722345 + 146 dih 11 2 16 8 79.65622079 0.02458059 + 147 dih 11 2 16 14 74.68089189 -0.09141120 + 148 dih 14 2 16 15 -36.83421802 0.05961282 + 149 dih 14 2 16 18 91.01881189 0.02408343 + 150 dih 14 2 16 17 205.61941939 0.02948082 + 151 dih 14 2 16 1 39.66817834 0.11863466 + 152 dih 14 2 16 8 4.97532891 0.11599179 + 153 dih 13 14 16 15 152.68221338 -0.07944044 + 154 dih 13 14 16 18 274.94451681 -0.10146393 + 155 dih 13 14 16 17 32.82334284 -0.10079009 + 156 dih 13 14 16 1 257.99289347 0.00905145 + 157 dih 13 14 16 8 195.20269502 0.02089617 + 158 dih 13 14 16 2 8.60408475 -0.12839545 + 159 dih 2 14 16 15 144.07812863 0.04895501 + 160 dih 2 14 16 18 266.34043206 0.02693151 + 161 dih 2 14 16 17 24.21925809 0.02760536 + 162 dih 2 14 16 1 249.38880872 0.13744690 + 163 dih 2 14 16 8 186.59861027 0.14929162 + +---------------------------------------------------------------------- +Geometry Convergence after Step 70 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48459036 Hartree +energy change -0.00005036 0.00018000 T +constrained gradient max 0.00120719 0.00100000 F +constrained gradient rms 0.00044071 0.00066667 T +gradient max 0.00120719 +gradient rms 0.00044071 +cart. step max 0.07672711 0.01000000 F +cart. step rms 0.01732873 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.74604869 -0.63237153 0.03504591 + 2 C 1.58561246 -0.88758926 0.70161744 + 3 C 0.91777707 0.00017843 1.65304788 + 4 C 1.52538561 1.42944617 1.90796401 + 5 F 0.78361814 2.13702866 2.77721705 + 6 F 1.61362537 2.14386258 0.74034419 + 7 F 2.79910563 1.32583385 2.42016967 + 8 C 3.23747744 -1.52390999 -0.95982727 + 9 N 3.62127549 -2.23674765 -1.79667154 + 10 H 3.26073851 0.32046984 0.11770198 + 11 H 1.07526564 -1.83728152 0.56350651 + 12 O -0.09564496 -0.31889321 2.25687229 + 13 I -2.83879423 0.71271639 -0.04180564 + 14 I -1.18206909 -0.67383644 -1.71326487 + 15 H 4.93470801 -2.40307069 1.07846720 + 16 C 4.69431952 -1.52986029 1.67242443 + 17 H 4.00951359 -1.61819051 2.50676693 + 18 H 5.30093765 -0.63614658 1.57986640 + +Total System Charge 0.00000 + + *** GOStep71 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000534 0.000397 -0.000876 + 2 C 0.001995 0.000680 0.000566 + 3 C -0.000473 -0.000180 -0.000478 + 4 C 0.000053 -0.000113 0.000183 + 5 F -0.000045 0.000028 -0.000059 + 6 F -0.000011 0.000095 -0.000045 + 7 F -0.000066 -0.000017 -0.000010 + 8 C 0.000892 -0.000271 0.000749 + 9 N -0.000248 0.000304 0.000564 + 10 H 0.000036 -0.000034 0.000063 + 11 H 0.000046 -0.000041 0.000111 + 12 O 0.000604 -0.000144 -0.000084 + 13 I -0.001190 0.000282 -0.000300 + 14 I 0.000567 -0.000430 0.000684 + 15 H 0.000126 0.000069 -0.000008 + 16 C -0.001554 -0.000679 -0.000923 + 17 H -0.000161 -0.000001 -0.000179 + 18 H -0.000037 0.000053 0.000042 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.24092E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.24092 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36237510 0.01453484 + 2 bnd 2 3 0 0 1.46265356 -0.01083646 + 3 bnd 3 4 0 0 1.57384137 -0.00239942 + 4 bnd 4 6 0 0 1.37168258 0.00115021 + 5 bnd 4 5 0 0 1.34405834 0.00075543 + 6 bnd 4 7 0 0 1.37675445 0.00282803 + 7 bnd 1 8 0 0 1.42341691 0.00418025 + 8 bnd 8 9 0 0 1.16436541 0.01031195 + 9 bnd 1 10 0 0 1.08611432 -0.00076938 + 10 bnd 2 11 0 0 1.08694246 -0.00033674 + 11 bnd 3 12 0 0 1.22206172 0.00389227 + 12 bnd 13 14 0 0 2.73149097 -0.00171634 + 13 bnd 15 16 0 0 1.08308274 0.00076532 + 14 bnd 16 18 0 0 1.08410181 0.00033749 + 15 bnd 16 17 0 0 1.08299991 0.00004890 + 16 bnd 1 16 0 0 2.69856512 -0.33962558 + 17 bnd 8 16 0 0 3.00851678 -0.16606301 + 18 bnd 2 14 0 0 3.67932168 -0.09936684 + 19 bnd 2 16 0 0 3.31949362 -0.24846507 + 20 bnd 14 16 0 0 6.83575979 -0.36858417 + 21 bnd 13 16 0 0 8.04459680 -0.42306984 + 22 ang 2 1 8 0 121.24550539 -0.01172882 + 23 ang 2 1 10 0 122.05625141 -0.00620788 + 24 ang 2 1 16 0 104.81972329 0.02675698 + 25 ang 8 1 10 0 116.04432304 0.00232082 + 26 ang 8 1 16 0 88.08144914 0.05451354 + 27 ang 10 1 16 0 84.46050719 0.01078046 + 28 ang 1 2 3 0 126.40382805 0.00082358 + 29 ang 1 2 11 0 120.09524250 -0.00548400 + 30 ang 1 2 14 0 107.98184128 -0.00093616 + 31 ang 1 2 16 0 51.80422834 -0.04341017 + 32 ang 3 2 11 0 113.48986265 0.00453640 + 33 ang 3 2 14 0 92.76360326 -0.00040002 + 34 ang 3 2 16 0 110.78102619 0.00788900 + 35 ang 11 2 14 0 67.30496853 0.00782112 + 36 ang 11 2 16 0 107.92778711 0.02565903 + 37 ang 14 2 16 0 155.18274388 -0.02162527 + 38 ang 2 3 4 0 118.70405939 -0.00397436 + 39 ang 2 3 12 0 122.79071884 0.00478061 + 40 ang 4 3 12 0 118.50487211 -0.00081349 + 41 ang 3 4 6 0 111.09708256 0.00084484 + 42 ang 3 4 5 0 111.70201382 0.00097455 + 43 ang 3 4 7 0 110.43158346 -0.00302008 + 44 ang 6 4 5 0 108.16972784 0.00150676 + 45 ang 6 4 7 0 107.23987178 -0.00200353 + 46 ang 5 4 7 0 108.03468052 0.00168858 + 47 ang 1 8 16 0 63.69819113 -0.07198317 + 48 ang 9 8 16 0 117.90455015 0.07121489 + 49 ang 13 14 2 0 94.82474234 -0.02551356 + 50 ang 13 14 16 0 106.37317618 -0.01759549 + 51 ang 15 16 18 0 119.57911863 -0.00610545 + 52 ang 15 16 17 0 119.80633779 -0.00721698 + 53 ang 15 16 1 0 95.48760437 0.04021574 + 54 ang 15 16 8 0 68.23883508 0.01137983 + 55 ang 15 16 2 0 101.73969560 0.07414816 + 56 ang 15 16 14 0 91.15432545 0.06901640 + 57 ang 18 16 17 0 119.13267907 -0.00831739 + 58 ang 18 16 1 0 94.47391648 0.00965583 + 59 ang 18 16 8 0 101.22310417 0.04882572 + 60 ang 18 16 2 0 109.84958816 -0.00637530 + 61 ang 18 16 14 0 109.60322943 -0.01123873 + 62 ang 17 16 1 0 92.18101501 0.03517756 + 63 ang 17 16 8 0 111.59317132 0.01787649 + 64 ang 17 16 2 0 69.44649403 0.00957107 + 65 ang 17 16 14 0 81.26910818 0.02437248 + 66 ang 1 16 14 0 15.67477373 -0.01287586 + 67 ang 8 16 2 0 44.78519465 0.03079619 + 68 ang 8 16 14 0 31.80220116 0.01344234 + 69 ang 2 16 14 0 13.05672649 0.01394564 + 70 dih 8 1 2 3 185.79000860 0.05800761 + 71 dih 8 1 2 11 7.08238157 0.06466097 + 72 dih 8 1 2 14 -66.61367365 0.05713236 + 73 dih 8 1 2 16 96.89305231 0.07988946 + 74 dih 10 1 2 3 -3.84694544 -0.05022961 + 75 dih 10 1 2 11 177.44542753 -0.04357625 + 76 dih 10 1 2 14 103.74937231 -0.05110486 + 77 dih 10 1 2 16 267.25609827 -0.02834777 + 78 dih 16 1 2 3 88.89695629 -0.02188184 + 79 dih 16 1 2 11 270.18932926 -0.01522848 + 80 dih 16 1 2 14 196.49327404 -0.02275710 + 81 dih 1 2 3 4 3.33001052 -0.00410118 + 82 dih 1 2 3 12 183.11148567 -0.00584249 + 83 dih 11 2 3 4 182.11083664 -0.01049026 + 84 dih 11 2 3 12 1.89231179 -0.01223157 + 85 dih 14 2 3 4 248.52020427 -0.00286964 + 86 dih 14 2 3 12 68.30167942 -0.00461096 + 87 dih 16 2 3 4 60.51585478 -0.05304899 + 88 dih 16 2 3 12 240.29732992 -0.05479031 + 89 dih 2 3 4 6 57.48705311 0.00263301 + 90 dih 2 3 4 5 178.36975809 0.00581154 + 91 dih 2 3 4 7 -61.37579858 0.00654554 + 92 dih 12 3 4 6 237.69609810 0.00428259 + 93 dih 12 3 4 5 -1.42119693 0.00746112 + 94 dih 12 3 4 7 118.83324641 0.00819512 + 95 dih 2 1 8 16 253.79843165 -0.06400417 + 96 dih 10 1 8 16 82.88436412 0.03869956 + 97 dih 2 1 16 15 107.03240345 0.08643699 + 98 dih 2 1 16 18 227.35912633 0.08758990 + 99 dih 2 1 16 17 -13.19142502 0.08454965 + 100 dih 2 1 16 8 121.86992549 0.00768973 + 101 dih 2 1 16 14 32.54521040 -0.01252074 + 102 dih 8 1 16 15 -14.83752203 0.07874726 + 103 dih 8 1 16 18 105.48920084 0.07990018 + 104 dih 8 1 16 17 224.93864950 0.07685993 + 105 dih 8 1 16 2 238.13007451 -0.00768973 + 106 dih 8 1 16 14 270.67528492 -0.02021046 + 107 dih 10 1 16 15 228.76328348 0.08403010 + 108 dih 10 1 16 18 -10.90999364 0.08518302 + 109 dih 10 1 16 17 108.53945501 0.08214277 + 110 dih 10 1 16 8 243.60080552 0.00528284 + 111 dih 10 1 16 2 121.73088003 -0.00240689 + 112 dih 10 1 16 14 154.27609043 -0.01492763 + 113 dih 1 8 16 15 164.06990835 0.08792294 + 114 dih 1 8 16 18 -78.37151664 0.06368599 + 115 dih 1 8 16 17 49.38595231 0.09715776 + 116 dih 1 8 16 2 28.57561179 0.00149064 + 117 dih 1 8 16 14 30.84014870 -0.03924342 + 118 dih 9 8 16 15 -16.39647075 0.07458141 + 119 dih 9 8 16 18 101.16210426 0.05034446 + 120 dih 9 8 16 17 228.91957321 0.08381623 + 121 dih 9 8 16 1 179.53362089 -0.01334153 + 122 dih 9 8 16 2 208.10923269 -0.01185088 + 123 dih 9 8 16 14 210.37376960 -0.05258495 + 124 dih 1 2 14 13 222.84052198 0.03329130 + 125 dih 1 2 14 16 32.11263488 -0.11076082 + 126 dih 3 2 14 13 -7.34201705 0.03370115 + 127 dih 3 2 14 16 161.93009586 -0.11035096 + 128 dih 11 2 14 13 107.01081094 0.03745780 + 129 dih 11 2 14 16 -83.71707616 -0.10659432 + 130 dih 16 2 14 13 190.72788709 0.14405212 + 131 dih 1 2 16 15 -76.43178801 0.06150388 + 132 dih 1 2 16 18 51.23279482 0.09687523 + 133 dih 1 2 16 17 165.90427697 0.09161871 + 134 dih 1 2 16 8 -34.75440283 0.00220363 + 135 dih 1 2 16 14 -40.04296969 0.11663803 + 136 dih 3 2 16 15 162.96340621 0.06443439 + 137 dih 3 2 16 18 -69.37201096 0.09980574 + 138 dih 3 2 16 17 45.29947119 0.09454921 + 139 dih 3 2 16 1 239.39519422 0.00293051 + 140 dih 3 2 16 8 204.64079139 0.00513414 + 141 dih 3 2 16 14 199.35222454 0.11956853 + 142 dih 11 2 16 15 38.15374527 0.03575567 + 143 dih 11 2 16 18 165.81832810 0.07112702 + 144 dih 11 2 16 17 -79.51018975 0.06587049 + 145 dih 11 2 16 1 114.58553328 -0.02574822 + 146 dih 11 2 16 8 79.83113045 -0.02354458 + 147 dih 11 2 16 14 74.54256360 0.09088981 + 148 dih 14 2 16 15 -36.38881832 -0.05513414 + 149 dih 14 2 16 18 91.27576450 -0.01976279 + 150 dih 14 2 16 17 205.94724665 -0.02501932 + 151 dih 14 2 16 1 40.04296969 -0.11663803 + 152 dih 14 2 16 8 5.28856685 -0.11443440 + 153 dih 13 14 16 15 155.62812476 0.10570886 + 154 dih 13 14 16 18 277.72004456 0.12726067 + 155 dih 13 14 16 17 35.63440454 0.12640501 + 156 dih 13 14 16 1 262.02096385 0.02176534 + 157 dih 13 14 16 8 198.22434586 0.00340188 + 158 dih 13 14 16 2 11.14691353 0.15017417 + 159 dih 2 14 16 15 144.48121123 -0.04446531 + 160 dih 2 14 16 18 266.57313103 -0.02291350 + 161 dih 2 14 16 17 24.48749101 -0.02376917 + 162 dih 2 14 16 1 250.87405032 -0.12840883 + 163 dih 2 14 16 8 187.07743233 -0.14677229 + +---------------------------------------------------------------------- +Geometry Convergence after Step 71 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48465508 Hartree +energy change -0.00006472 0.00018000 T +constrained gradient max 0.00199214 0.00100000 F +constrained gradient rms 0.00053073 0.00066667 T +gradient max 0.00199214 +gradient rms 0.00053073 +cart. step max 0.08006239 0.01000000 F +cart. step rms 0.01884819 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.73324117 -0.63500902 0.03649067 + 2 C 1.58058362 -0.89714974 0.71336696 + 3 C 0.91453246 -0.01202215 1.66840831 + 4 C 1.51269419 1.42309929 1.91224571 + 5 F 0.77243531 2.12852447 2.78459023 + 6 F 1.58571384 2.13238454 0.74054384 + 7 F 2.79144805 1.33124531 2.41405083 + 8 C 3.22418369 -1.52676066 -0.95834099 + 9 N 3.60867441 -2.23862784 -1.79679373 + 10 H 3.24299403 0.32093707 0.11411985 + 11 H 1.07560051 -1.85056376 0.58103695 + 12 O -0.09060941 -0.33709417 2.28247003 + 13 I -2.77483508 0.79277878 -0.08272247 + 14 I -1.17762364 -0.70376660 -1.71688734 + 15 H 4.95526558 -2.39001540 1.06600038 + 16 C 4.70728293 -1.52269224 1.66549044 + 17 H 4.02513743 -1.62267550 2.50074114 + 18 H 5.30218147 -0.62095412 1.57463174 + +Total System Charge 0.00000 + + *** GOStep72 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000224 0.000721 -0.000995 + 2 C 0.001710 0.000799 0.000864 + 3 C -0.000289 -0.000501 -0.000601 + 4 C 0.000067 0.000129 0.000240 + 5 F -0.000210 0.000006 0.000065 + 6 F 0.000042 -0.000054 -0.000172 + 7 F -0.000021 -0.000168 -0.000103 + 8 C -0.000267 0.001293 0.003047 + 9 N 0.000872 -0.001483 -0.001729 + 10 H -0.000013 0.000043 0.000093 + 11 H 0.000027 -0.000042 0.000058 + 12 O 0.000599 -0.000031 -0.000102 + 13 I -0.001156 0.000272 -0.000394 + 14 I 0.000511 -0.000377 0.000789 + 15 H 0.000148 0.000020 0.000032 + 16 C -0.001646 -0.000690 -0.000995 + 17 H -0.000145 -0.000008 -0.000154 + 18 H -0.000004 0.000071 0.000055 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.28689E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.24232E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28689 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36216692 0.01873834 + 2 bnd 2 3 0 0 1.46259324 -0.01153197 + 3 bnd 3 4 0 0 1.57379404 -0.00239118 + 4 bnd 4 6 0 0 1.37160588 0.00150329 + 5 bnd 4 5 0 0 1.34409555 0.00072277 + 6 bnd 4 7 0 0 1.37675596 0.00308834 + 7 bnd 1 8 0 0 1.42335364 0.00406039 + 8 bnd 8 9 0 0 1.16515707 0.00948884 + 9 bnd 1 10 0 0 1.08614326 -0.00089905 + 10 bnd 2 11 0 0 1.08697629 -0.00050000 + 11 bnd 3 12 0 0 1.22190580 0.00483248 + 12 bnd 13 14 0 0 2.73152472 -0.00167679 + 13 bnd 15 16 0 0 1.08311273 0.00069877 + 14 bnd 16 18 0 0 1.08410849 0.00036621 + 15 bnd 16 17 0 0 1.08303411 -0.00002145 + 16 bnd 1 16 0 0 2.70895969 -0.40426806 + 17 bnd 8 16 0 0 3.01398262 -0.19842361 + 18 bnd 2 14 0 0 3.68120093 -0.11467430 + 19 bnd 2 16 0 0 3.32777571 -0.29698769 + 20 bnd 14 16 0 0 6.83690310 -0.39244319 + 21 bnd 13 16 0 0 8.02494514 -0.36195195 + 22 ang 2 1 8 0 121.23897631 -0.01190387 + 23 ang 2 1 10 0 122.07298013 -0.00758708 + 24 ang 2 1 16 0 104.75914677 0.03079548 + 25 ang 8 1 10 0 116.07128503 0.00139554 + 26 ang 8 1 16 0 87.91691587 0.06474766 + 27 ang 10 1 16 0 84.45802949 0.01084321 + 28 ang 1 2 3 0 126.39569834 0.00068627 + 29 ang 1 2 11 0 120.09426416 -0.00514732 + 30 ang 1 2 14 0 107.20947231 0.03378851 + 31 ang 1 2 16 0 51.92330768 -0.05106948 + 32 ang 3 2 11 0 113.49984946 0.00427626 + 33 ang 3 2 14 0 93.32970805 -0.02662694 + 34 ang 3 2 16 0 110.78160367 0.00661929 + 35 ang 11 2 14 0 67.51846850 0.00068230 + 36 ang 11 2 16 0 107.84590047 0.03207115 + 37 ang 14 2 16 0 154.52278185 0.00844441 + 38 ang 2 3 4 0 118.68143578 -0.00385118 + 39 ang 2 3 12 0 122.80326360 0.00517705 + 40 ang 4 3 12 0 118.51472613 -0.00132629 + 41 ang 3 4 6 0 111.06544081 0.00155245 + 42 ang 3 4 5 0 111.70437967 0.00103101 + 43 ang 3 4 7 0 110.40500038 -0.00233195 + 44 ang 6 4 5 0 108.20073242 0.00094260 + 45 ang 6 4 7 0 107.24248064 -0.00236975 + 46 ang 5 4 7 0 108.05941511 0.00109156 + 47 ang 1 8 16 0 63.92291172 -0.08542840 + 48 ang 9 8 16 0 117.70371795 0.08305461 + 49 ang 13 14 2 0 94.12561054 0.00966397 + 50 ang 13 14 16 0 105.84067874 0.00259503 + 51 ang 15 16 18 0 119.60632119 -0.00749905 + 52 ang 15 16 17 0 119.81084253 -0.00800440 + 53 ang 15 16 1 0 95.53227808 0.03968029 + 54 ang 15 16 8 0 68.26836301 0.01122553 + 55 ang 15 16 2 0 101.96324684 0.06682155 + 56 ang 15 16 14 0 91.09819182 0.07506321 + 57 ang 18 16 17 0 119.14673473 -0.00968237 + 58 ang 18 16 1 0 94.41133033 0.01299245 + 59 ang 18 16 8 0 101.43080645 0.04113288 + 60 ang 18 16 2 0 109.58796544 0.00532967 + 61 ang 18 16 14 0 109.34417742 -0.00039308 + 62 ang 17 16 1 0 92.00784472 0.04637505 + 63 ang 17 16 8 0 111.18172480 0.03874811 + 64 ang 17 16 2 0 69.28127880 0.01944899 + 65 ang 17 16 14 0 81.39920949 0.02100163 + 66 ang 1 16 14 0 15.42350478 -0.00201985 + 67 ang 8 16 2 0 44.67031652 0.03737361 + 68 ang 8 16 14 0 31.34216604 0.03553972 + 69 ang 2 16 14 0 13.39171810 -0.00136383 + 70 dih 8 1 2 3 185.64546171 0.06549054 + 71 dih 8 1 2 11 6.88534509 0.07543308 + 72 dih 8 1 2 14 -66.66509997 0.05893563 + 73 dih 8 1 2 16 96.65163017 0.09495741 + 74 dih 10 1 2 3 -3.71322571 -0.06005911 + 75 dih 10 1 2 11 177.52665767 -0.05011657 + 76 dih 10 1 2 14 103.97621261 -0.06661402 + 77 dih 10 1 2 16 267.29294275 -0.03059224 + 78 dih 16 1 2 3 88.99383154 -0.02946687 + 79 dih 16 1 2 11 270.23371492 -0.01952434 + 80 dih 16 1 2 14 196.68326987 -0.03602179 + 81 dih 1 2 3 4 3.45294692 -0.00553254 + 82 dih 1 2 3 12 183.17286579 -0.00563598 + 83 dih 11 2 3 4 182.28318857 -0.01501454 + 84 dih 11 2 3 12 2.00310743 -0.01511798 + 85 dih 14 2 3 4 249.18073752 -0.02760610 + 86 dih 14 2 3 12 68.90065638 -0.02770954 + 87 dih 16 2 3 4 60.78731116 -0.06479489 + 88 dih 16 2 3 12 240.50723002 -0.06489833 + 89 dih 2 3 4 6 57.35560777 0.00734570 + 90 dih 2 3 4 5 178.25755973 0.01033374 + 91 dih 2 3 4 7 -61.47318121 0.01081736 + 92 dih 12 3 4 6 237.62352585 0.00742542 + 93 dih 12 3 4 5 -1.47452219 0.01041346 + 94 dih 12 3 4 7 118.79473687 0.01089709 + 95 dih 2 1 8 16 253.97291987 -0.07516859 + 96 dih 10 1 8 16 82.79718234 0.04389699 + 97 dih 2 1 16 15 107.54250375 0.06702654 + 98 dih 2 1 16 18 227.89354699 0.06718984 + 99 dih 2 1 16 17 -12.66725283 0.06450356 + 100 dih 2 1 16 8 121.80812148 0.01111582 + 101 dih 2 1 16 14 33.72360444 -0.06584092 + 102 dih 8 1 16 15 -14.26561773 0.05591072 + 103 dih 8 1 16 18 106.08542552 0.05607402 + 104 dih 8 1 16 17 225.52462570 0.05338774 + 105 dih 8 1 16 2 238.19187852 -0.01111582 + 106 dih 8 1 16 14 271.91548296 -0.07695675 + 107 dih 10 1 16 15 229.28710226 0.06340177 + 108 dih 10 1 16 18 -10.36185449 0.06356507 + 109 dih 10 1 16 17 109.07734569 0.06087879 + 110 dih 10 1 16 8 243.55271999 0.00749106 + 111 dih 10 1 16 2 121.74459852 -0.00362477 + 112 dih 10 1 16 14 155.46820296 -0.06946569 + 113 dih 1 8 16 15 164.69037330 0.06317672 + 114 dih 1 8 16 18 -77.79297409 0.04020745 + 115 dih 1 8 16 17 49.88768774 0.07855020 + 116 dih 1 8 16 2 28.58586255 0.00128138 + 117 dih 1 8 16 14 30.73141924 -0.03939001 + 118 dih 9 8 16 15 -15.90563203 0.05134580 + 119 dih 9 8 16 18 101.61102058 0.02837653 + 120 dih 9 8 16 17 229.29168241 0.06671928 + 121 dih 9 8 16 1 179.40399467 -0.01183092 + 122 dih 9 8 16 2 207.98985721 -0.01054954 + 123 dih 9 8 16 14 210.13541391 -0.05122093 + 124 dih 1 2 14 13 225.70501614 -0.09132470 + 125 dih 1 2 14 16 31.69267704 -0.09818524 + 126 dih 3 2 14 13 -4.48533049 -0.09261307 + 127 dih 3 2 14 16 161.50233042 -0.09947362 + 128 dih 11 2 14 13 109.60619865 -0.07548459 + 129 dih 11 2 14 16 -84.40614045 -0.08234513 + 130 dih 16 2 14 13 194.01233910 0.00686054 + 131 dih 1 2 16 15 -75.95905706 0.04295551 + 132 dih 1 2 16 18 51.73364824 0.07827460 + 133 dih 1 2 16 17 166.44922620 0.07145070 + 134 dih 1 2 16 8 -34.78360074 0.00411304 + 135 dih 1 2 16 14 -39.60669844 0.10593135 + 136 dih 3 2 16 15 163.44965899 0.04489581 + 137 dih 3 2 16 18 -68.85763571 0.08021490 + 138 dih 3 2 16 17 45.85794225 0.07339099 + 139 dih 3 2 16 1 239.40871605 0.00194030 + 140 dih 3 2 16 8 204.62511531 0.00605334 + 141 dih 3 2 16 14 199.80201761 0.10787165 + 142 dih 11 2 16 15 38.68328273 0.01296892 + 143 dih 11 2 16 18 166.37598803 0.04828802 + 144 dih 11 2 16 17 -78.90843401 0.04146411 + 145 dih 11 2 16 1 114.64233979 -0.02998659 + 146 dih 11 2 16 8 79.85873905 -0.02587355 + 147 dih 11 2 16 14 75.03564135 0.07594476 + 148 dih 14 2 16 15 -36.35235862 -0.06297584 + 149 dih 14 2 16 18 91.34034668 -0.02765675 + 150 dih 14 2 16 17 206.05592463 -0.03448065 + 151 dih 14 2 16 1 39.60669844 -0.10593135 + 152 dih 14 2 16 8 4.82309770 -0.10181831 + 153 dih 13 14 16 15 159.08959775 -0.04603072 + 154 dih 13 14 16 18 281.12362725 -0.02050745 + 155 dih 13 14 16 17 39.09056304 -0.02374352 + 156 dih 13 14 16 1 266.13205443 -0.16240903 + 157 dih 13 14 16 8 201.06411534 -0.12737767 + 158 dih 13 14 16 2 14.53886617 0.00715446 + 159 dih 2 14 16 15 144.55073158 -0.05318518 + 160 dih 2 14 16 18 266.58476108 -0.02766191 + 161 dih 2 14 16 17 24.55169687 -0.03089798 + 162 dih 2 14 16 1 251.59318826 -0.16956349 + 163 dih 2 14 16 8 186.52524917 -0.13453213 + +---------------------------------------------------------------------- +Geometry Convergence after Step 72 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48471836 Hartree +energy change -0.00006328 0.00018000 T +constrained gradient max 0.00303332 0.00100000 F +constrained gradient rms 0.00075719 0.00066667 F +gradient max 0.00303332 +gradient rms 0.00075719 +cart. step max 0.05030286 0.01000000 F +cart. step rms 0.01312455 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.73223940 -0.64417962 0.04387470 + 2 C 1.57921336 -0.90631491 0.72326507 + 3 C 0.91344163 -0.02060569 1.67668712 + 4 C 1.50951867 1.41603190 1.91558206 + 5 F 0.77019332 2.12256253 2.78783765 + 6 F 1.57904745 2.12274182 0.74207184 + 7 F 2.78978512 1.32765127 2.41477722 + 8 C 3.21564232 -1.53393059 -0.95653907 + 9 N 3.59384919 -2.24445449 -1.79935845 + 10 H 3.23686297 0.31495805 0.11422926 + 11 H 1.07636433 -1.86122260 0.59380831 + 12 O -0.09053607 -0.34551728 2.29333299 + 13 I -2.72453222 0.83527912 -0.10200255 + 14 I -1.16104316 -0.71753583 -1.71599625 + 15 H 4.96583033 -2.36730554 1.05256813 + 16 C 4.69938249 -1.50648193 1.65361665 + 17 H 4.02185695 -1.62424578 2.49033657 + 18 H 5.28178450 -0.59579217 1.57135129 + +Total System Charge 0.00000 + + *** GOStep73 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000623 0.000782 -0.001225 + 2 C 0.000749 0.000802 0.001117 + 3 C -0.000265 -0.000508 -0.000769 + 4 C 0.000047 0.000079 0.000239 + 5 F -0.000229 0.000021 0.000069 + 6 F 0.000071 -0.000046 -0.000164 + 7 F 0.000005 -0.000188 -0.000130 + 8 C -0.000827 0.002023 0.003815 + 9 N 0.001264 -0.002146 -0.002570 + 10 H -0.000066 0.000098 0.000080 + 11 H 0.000051 -0.000060 0.000046 + 12 O 0.000551 -0.000045 -0.000074 + 13 I -0.001162 0.000211 -0.000398 + 14 I 0.000552 -0.000326 0.000893 + 15 H 0.000215 -0.000017 0.000064 + 16 C -0.001449 -0.000737 -0.000898 + 17 H -0.000162 -0.000000 -0.000149 + 18 H 0.000032 0.000057 0.000054 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.13269E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.24911E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.24911 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36372843 0.01141075 + 2 bnd 2 3 0 0 1.46176141 -0.00977702 + 3 bnd 3 4 0 0 1.57362835 -0.00205153 + 4 bnd 4 6 0 0 1.37164113 0.00091299 + 5 bnd 4 5 0 0 1.34410465 0.00037995 + 6 bnd 4 7 0 0 1.37698552 0.00275940 + 7 bnd 1 8 0 0 1.42343348 0.00436723 + 8 bnd 8 9 0 0 1.16543090 0.00326681 + 9 bnd 1 10 0 0 1.08606619 -0.00101718 + 10 bnd 2 11 0 0 1.08695212 -0.00044505 + 11 bnd 3 12 0 0 1.22220738 0.00411242 + 12 bnd 13 14 0 0 2.73142965 -0.00295038 + 13 bnd 15 16 0 0 1.08317638 0.00058224 + 14 bnd 16 18 0 0 1.08411970 0.00022975 + 15 bnd 16 17 0 0 1.08305559 0.00004639 + 16 bnd 1 16 0 0 2.68411743 -0.35092718 + 17 bnd 8 16 0 0 3.00252414 -0.17462730 + 18 bnd 2 14 0 0 3.67350502 -0.11040353 + 19 bnd 2 16 0 0 3.31077180 -0.26177194 + 20 bnd 14 16 0 0 6.80597648 -0.38135661 + 21 bnd 13 16 0 0 7.98000960 -0.44238274 + 22 ang 2 1 8 0 121.13896104 -0.00997618 + 23 ang 2 1 10 0 122.02767776 -0.00598306 + 24 ang 2 1 16 0 105.01784306 0.02626183 + 25 ang 8 1 10 0 116.08844329 0.00103131 + 26 ang 8 1 16 0 88.38394947 0.05505345 + 27 ang 10 1 16 0 84.51085786 0.00637805 + 28 ang 1 2 3 0 126.40978447 0.00241340 + 29 ang 1 2 11 0 120.04498221 -0.00637226 + 30 ang 1 2 14 0 106.85901311 0.00500230 + 31 ang 1 2 16 0 51.53907182 -0.04337259 + 32 ang 3 2 11 0 113.53368423 0.00376464 + 33 ang 3 2 14 0 93.56669850 -0.00527682 + 34 ang 3 2 16 0 110.84199159 0.00434155 + 35 ang 11 2 14 0 67.72623962 0.00914846 + 36 ang 11 2 16 0 108.07143206 0.02708817 + 37 ang 14 2 16 0 154.01587970 -0.01299711 + 38 ang 2 3 4 0 118.66355315 -0.00187107 + 39 ang 2 3 12 0 122.82914858 0.00332319 + 40 ang 4 3 12 0 118.50661583 -0.00145944 + 41 ang 3 4 6 0 111.08146648 0.00135129 + 42 ang 3 4 5 0 111.71900545 0.00080711 + 43 ang 3 4 7 0 110.40320681 -0.00041800 + 44 ang 6 4 5 0 108.19552632 0.00013629 + 45 ang 6 4 7 0 107.22356605 -0.00163260 + 46 ang 5 4 7 0 108.05269801 -0.00037619 + 47 ang 1 8 16 0 63.32892294 -0.07338495 + 48 ang 9 8 16 0 118.28672785 0.07264663 + 49 ang 13 14 2 0 93.66014982 -0.02289910 + 50 ang 13 14 16 0 105.44017004 -0.01915883 + 51 ang 15 16 18 0 119.55992053 -0.00622605 + 52 ang 15 16 17 0 119.74600775 -0.00752801 + 53 ang 15 16 1 0 95.90083240 0.03828993 + 54 ang 15 16 8 0 68.40224802 0.00993177 + 55 ang 15 16 2 0 102.70675452 0.06990379 + 56 ang 15 16 14 0 91.67386431 0.06980134 + 57 ang 18 16 17 0 119.07962695 -0.00882062 + 58 ang 18 16 1 0 94.49296366 0.01024096 + 59 ang 18 16 8 0 101.95740303 0.04535266 + 60 ang 18 16 2 0 109.43172138 -0.00343761 + 61 ang 18 16 14 0 109.12515721 -0.01062550 + 62 ang 17 16 1 0 92.28020498 0.04021776 + 63 ang 17 16 8 0 111.19051008 0.02620333 + 64 ang 17 16 2 0 69.34440167 0.01488686 + 65 ang 17 16 14 0 81.74578719 0.02658108 + 66 ang 1 16 14 0 15.15383932 -0.01192811 + 67 ang 8 16 2 0 44.89971558 0.03236619 + 68 ang 8 16 14 0 31.25707475 0.01930451 + 69 ang 2 16 14 0 13.67858645 0.00944765 + 70 dih 8 1 2 3 186.13510561 0.05241927 + 71 dih 8 1 2 11 7.45483538 0.06288223 + 72 dih 8 1 2 14 -66.15045391 0.05102850 + 73 dih 8 1 2 16 97.35249217 0.08084110 + 74 dih 10 1 2 3 -4.14080868 -0.05116592 + 75 dih 10 1 2 11 177.17892108 -0.04070295 + 76 dih 10 1 2 14 103.57363180 -0.05255669 + 77 dih 10 1 2 16 267.07657788 -0.02274409 + 78 dih 16 1 2 3 88.78261344 -0.02842183 + 79 dih 16 1 2 11 270.10234320 -0.01795887 + 80 dih 16 1 2 14 196.49705391 -0.02981260 + 81 dih 1 2 3 4 3.52459747 0.00180653 + 82 dih 1 2 3 12 183.21930595 0.00004488 + 83 dih 11 2 3 4 182.27856959 -0.00817721 + 84 dih 11 2 3 12 1.97327806 -0.00993886 + 85 dih 14 2 3 4 249.50597257 -0.00124574 + 86 dih 14 2 3 12 69.20068104 -0.00300739 + 87 dih 16 2 3 4 60.41932235 -0.04939972 + 88 dih 16 2 3 12 240.11403083 -0.05116137 + 89 dih 2 3 4 6 57.37045280 0.00739897 + 90 dih 2 3 4 5 178.28694558 0.00906445 + 91 dih 2 3 4 7 -61.44380529 0.00884188 + 92 dih 12 3 4 6 237.66237892 0.00907080 + 93 dih 12 3 4 5 -1.42112830 0.01073628 + 94 dih 12 3 4 7 118.84812084 0.01051371 + 95 dih 2 1 8 16 253.39242201 -0.06402756 + 96 dih 10 1 8 16 83.08681540 0.03416893 + 97 dih 2 1 16 15 108.51120821 0.07986170 + 98 dih 2 1 16 18 228.88317357 0.08069825 + 99 dih 2 1 16 17 -11.70799780 0.07783267 + 100 dih 2 1 16 8 121.87352792 0.00961383 + 101 dih 2 1 16 14 34.13307073 -0.02958777 + 102 dih 8 1 16 15 -13.36231971 0.07024787 + 103 dih 8 1 16 18 107.00964565 0.07108442 + 104 dih 8 1 16 17 226.41847428 0.06821883 + 105 dih 8 1 16 2 238.12647208 -0.00961383 + 106 dih 8 1 16 14 272.25954281 -0.03920160 + 107 dih 10 1 16 15 230.23539666 0.07654857 + 108 dih 10 1 16 18 -9.39263798 0.07738512 + 109 dih 10 1 16 17 110.01619065 0.07451954 + 110 dih 10 1 16 8 243.59771637 0.00630071 + 111 dih 10 1 16 2 121.72418845 -0.00331313 + 112 dih 10 1 16 14 155.85725918 -0.03290090 + 113 dih 1 8 16 15 165.68562102 0.07847512 + 114 dih 1 8 16 18 -77.02314546 0.05536798 + 115 dih 1 8 16 17 50.92413148 0.09055625 + 116 dih 1 8 16 2 28.59601794 0.00055596 + 117 dih 1 8 16 14 30.22580842 -0.04335596 + 118 dih 9 8 16 15 -14.90817507 0.07711357 + 119 dih 9 8 16 18 102.38305844 0.05400643 + 120 dih 9 8 16 17 230.33033539 0.08919470 + 121 dih 9 8 16 1 179.40620390 -0.00136155 + 122 dih 9 8 16 2 208.00222184 -0.00080559 + 123 dih 9 8 16 14 209.63201233 -0.04471751 + 124 dih 1 2 14 13 227.06579509 0.00159184 + 125 dih 1 2 14 16 30.49861896 -0.11362411 + 126 dih 3 2 14 13 -3.11964896 0.00331905 + 127 dih 3 2 14 16 160.31317491 -0.11189691 + 128 dih 11 2 14 13 110.88375140 0.00827188 + 129 dih 11 2 14 16 -85.68342473 -0.10694408 + 130 dih 16 2 14 13 196.56717613 0.11521596 + 131 dih 1 2 16 15 -75.22127997 0.05605711 + 132 dih 1 2 16 18 52.78962031 0.09019612 + 133 dih 1 2 16 17 167.48513946 0.08508843 + 134 dih 1 2 16 8 -34.75915551 0.00301680 + 135 dih 1 2 16 14 -38.33712121 0.12241623 + 136 dih 3 2 16 15 164.20176406 0.05446666 + 137 dih 3 2 16 18 -67.78733566 0.08860567 + 138 dih 3 2 16 17 46.90818349 0.08349798 + 139 dih 3 2 16 1 239.42304403 -0.00159045 + 140 dih 3 2 16 8 204.66388852 0.00142635 + 141 dih 3 2 16 14 201.08592282 0.12082578 + 142 dih 11 2 16 15 39.19751811 0.02814170 + 143 dih 11 2 16 18 167.20841839 0.06228071 + 144 dih 11 2 16 17 -78.09606246 0.05717302 + 145 dih 11 2 16 1 114.41879808 -0.02791541 + 146 dih 11 2 16 8 79.65964257 -0.02489861 + 147 dih 11 2 16 14 76.08167687 0.09450082 + 148 dih 14 2 16 15 -36.88415876 -0.06635912 + 149 dih 14 2 16 18 91.12674152 -0.03222011 + 150 dih 14 2 16 17 205.82226067 -0.03732780 + 151 dih 14 2 16 1 38.33712121 -0.12241623 + 152 dih 14 2 16 8 3.57796570 -0.11939943 + 153 dih 13 14 16 15 161.31431736 0.06413587 + 154 dih 13 14 16 18 283.48953900 0.08606616 + 155 dih 13 14 16 17 41.49118274 0.08543279 + 156 dih 13 14 16 1 267.90562863 -0.03036976 + 157 dih 13 14 16 8 202.04032528 -0.03420091 + 158 dih 13 14 16 2 17.17026287 0.12012434 + 159 dih 2 14 16 15 144.14405450 -0.05598848 + 160 dih 2 14 16 18 266.31927613 -0.03405818 + 161 dih 2 14 16 17 24.32091987 -0.03469156 + 162 dih 2 14 16 1 250.73536576 -0.15049410 + 163 dih 2 14 16 8 184.87006241 -0.15432526 + +---------------------------------------------------------------------- +Geometry Convergence after Step 73 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48474210 Hartree +energy change -0.00002374 0.00018000 T +constrained gradient max 0.00380319 0.00100000 F +constrained gradient rms 0.00091148 0.00066667 F +gradient max 0.00380319 +gradient rms 0.00091148 +cart. step max 0.07639645 0.01000000 F +cart. step rms 0.01945796 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.71976862 -0.64800787 0.04510489 + 2 C 1.57459363 -0.91586062 0.73486320 + 3 C 0.91108145 -0.03285291 1.69259312 + 4 C 1.49636550 1.40989970 1.92134932 + 5 F 0.75906137 2.11251877 2.79834898 + 6 F 1.54788284 2.11361200 0.74525374 + 7 F 2.78199020 1.33559195 2.40888113 + 8 C 3.20191895 -1.53788028 -0.95543397 + 9 N 3.57602370 -2.25074447 -1.79665482 + 10 H 3.22028642 0.31360354 0.11039319 + 11 H 1.07691316 -1.87430360 0.61159894 + 12 O -0.08380589 -0.36488647 2.31989346 + 13 I -2.65400490 0.91167557 -0.14787433 + 14 I -1.15389360 -0.74362583 -1.71968669 + 15 H 4.98484083 -2.35259965 1.03863852 + 16 C 4.71094098 -1.49779159 1.64489851 + 17 H 4.03751156 -1.62721375 2.48323615 + 18 H 5.28142574 -0.57949625 1.56403921 + +Total System Charge 0.00000 + + *** GOStep74 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000640 0.000346 -0.001509 + 2 C 0.000563 0.000887 0.001249 + 3 C -0.000099 -0.000533 -0.000844 + 4 C -0.000037 -0.000219 0.000246 + 5 F 0.000024 0.000045 -0.000087 + 6 F -0.000035 0.000130 -0.000028 + 7 F -0.000045 0.000046 -0.000007 + 8 C 0.000787 0.000005 0.000929 + 9 N -0.000209 0.000250 0.000506 + 10 H -0.000007 -0.000026 0.000031 + 11 H 0.000093 -0.000073 0.000026 + 12 O 0.000391 -0.000056 -0.000094 + 13 I -0.001258 0.000113 -0.000418 + 14 I 0.000576 -0.000204 0.000944 + 15 H 0.000235 -0.000017 0.000122 + 16 C -0.001530 -0.000714 -0.001026 + 17 H -0.000132 -0.000007 -0.000108 + 18 H 0.000043 0.000029 0.000066 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.89264E-01 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.26992E+00 +Hessian eigenvector 2 has the largest overlap with TSRC: 0.26992 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36342854 0.01364013 + 2 bnd 2 3 0 0 1.46191574 -0.01034648 + 3 bnd 3 4 0 0 1.57366512 -0.00225376 + 4 bnd 4 6 0 0 1.37151954 0.00115062 + 5 bnd 4 5 0 0 1.34403100 0.00059736 + 6 bnd 4 7 0 0 1.37696760 0.00297000 + 7 bnd 1 8 0 0 1.42317246 0.00447294 + 8 bnd 8 9 0 0 1.16438063 0.00626097 + 9 bnd 1 10 0 0 1.08603735 -0.00097858 + 10 bnd 2 11 0 0 1.08696498 -0.00049828 + 11 bnd 3 12 0 0 1.22210999 0.00437395 + 12 bnd 13 14 0 0 2.73147409 -0.00265689 + 13 bnd 15 16 0 0 1.08317547 0.00061432 + 14 bnd 16 18 0 0 1.08409290 0.00030181 + 15 bnd 16 17 0 0 1.08308230 0.00001759 + 16 bnd 1 16 0 0 2.69188398 -0.38021775 + 17 bnd 8 16 0 0 3.00673970 -0.18980470 + 18 bnd 2 14 0 0 3.67411520 -0.11743916 + 19 bnd 2 16 0 0 3.31714978 -0.28521199 + 20 bnd 14 16 0 0 6.80334361 -0.39272462 + 21 bnd 13 16 0 0 7.95374090 -0.41769903 + 22 ang 2 1 8 0 121.15669464 -0.01038976 + 23 ang 2 1 10 0 122.04782652 -0.00672949 + 24 ang 2 1 16 0 104.98767694 0.02727047 + 25 ang 8 1 10 0 116.08893918 0.00108748 + 26 ang 8 1 16 0 88.27103296 0.05944652 + 27 ang 10 1 16 0 84.42715530 0.00749644 + 28 ang 1 2 3 0 126.43967675 0.00171857 + 29 ang 1 2 11 0 120.02816079 -0.00574826 + 30 ang 1 2 14 0 106.05521251 0.02081689 + 31 ang 1 2 16 0 51.61895390 -0.04627361 + 32 ang 3 2 11 0 113.52031547 0.00381766 + 33 ang 3 2 14 0 94.14594799 -0.01767287 + 34 ang 3 2 16 0 110.81558164 0.00349078 + 35 ang 11 2 14 0 68.00999561 0.00621742 + 36 ang 11 2 16 0 108.01882098 0.03001825 + 37 ang 14 2 16 0 153.33554266 0.00137704 + 38 ang 2 3 4 0 118.69771364 -0.00276419 + 39 ang 2 3 12 0 122.79573729 0.00410310 + 40 ang 4 3 12 0 118.50567151 -0.00134213 + 41 ang 3 4 6 0 111.08322065 0.00123221 + 42 ang 3 4 5 0 111.72209112 0.00071152 + 43 ang 3 4 7 0 110.44113710 -0.00132855 + 44 ang 6 4 5 0 108.17482468 0.00080881 + 45 ang 6 4 7 0 107.23136264 -0.00184262 + 46 ang 5 4 7 0 108.02107686 0.00033433 + 47 ang 1 8 16 0 63.49247549 -0.07931056 + 48 ang 9 8 16 0 118.14623778 0.07769426 + 49 ang 13 14 2 0 92.97034382 -0.00723123 + 50 ang 13 14 16 0 104.83441569 -0.01064857 + 51 ang 15 16 18 0 119.58155256 -0.00677371 + 52 ang 15 16 17 0 119.74585199 -0.00785840 + 53 ang 15 16 1 0 95.94291357 0.03834137 + 54 ang 15 16 8 0 68.42824878 0.00986894 + 55 ang 15 16 2 0 102.94280476 0.06724489 + 56 ang 15 16 14 0 91.64254898 0.07341808 + 57 ang 18 16 17 0 119.08771057 -0.00939133 + 58 ang 18 16 1 0 94.44602824 0.01140319 + 59 ang 18 16 8 0 102.17473581 0.04226314 + 60 ang 18 16 2 0 109.17692481 0.00141237 + 61 ang 18 16 14 0 108.83559604 -0.00593604 + 62 ang 17 16 1 0 92.16682544 0.04472087 + 63 ang 17 16 8 0 110.84001872 0.03468245 + 64 ang 17 16 2 0 69.23295921 0.01845555 + 65 ang 17 16 14 0 81.95461460 0.02373712 + 66 ang 1 16 14 0 14.85873770 -0.00664767 + 67 ang 8 16 2 0 44.81009228 0.03550083 + 68 ang 8 16 14 0 30.80991123 0.02983418 + 69 ang 2 16 14 0 14.02548020 0.00213724 + 70 dih 8 1 2 3 185.98116909 0.05540026 + 71 dih 8 1 2 11 7.31802277 0.06682446 + 72 dih 8 1 2 14 -66.20053141 0.05040463 + 73 dih 8 1 2 16 97.20159620 0.08671991 + 74 dih 10 1 2 3 -4.02870425 -0.05584598 + 75 dih 10 1 2 11 177.30814943 -0.04442178 + 76 dih 10 1 2 14 103.78959524 -0.06084161 + 77 dih 10 1 2 16 267.19172286 -0.02452633 + 78 dih 16 1 2 3 88.77957289 -0.03131966 + 79 dih 16 1 2 11 270.11642657 -0.01989545 + 80 dih 16 1 2 14 196.59787239 -0.03631528 + 81 dih 1 2 3 4 3.71666822 0.00041427 + 82 dih 1 2 3 12 183.37047784 -0.00036135 + 83 dih 11 2 3 4 182.45438698 -0.01046764 + 84 dih 11 2 3 12 2.10819660 -0.01124325 + 85 dih 14 2 3 4 250.25099010 -0.01263196 + 86 dih 14 2 3 12 69.90479972 -0.01340758 + 87 dih 16 2 3 4 60.69318853 -0.05491088 + 88 dih 16 2 3 12 240.34699815 -0.05568649 + 89 dih 2 3 4 6 57.34249264 0.00785709 + 90 dih 2 3 4 5 178.23588288 0.01023286 + 91 dih 2 3 4 7 -61.50707081 0.01022710 + 92 dih 12 3 4 6 237.67364859 0.00858327 + 93 dih 12 3 4 5 -1.43296117 0.01095905 + 94 dih 12 3 4 7 118.82408514 0.01095328 + 95 dih 2 1 8 16 253.49552563 -0.06791190 + 96 dih 10 1 8 16 82.93716517 0.03757748 + 97 dih 2 1 16 15 109.05863931 0.07193454 + 98 dih 2 1 16 18 229.45117571 0.07239811 + 99 dih 2 1 16 17 -11.14866918 0.06963393 + 100 dih 2 1 16 8 121.85446654 0.01063266 + 101 dih 2 1 16 14 35.31766740 -0.05537996 + 102 dih 8 1 16 15 -12.79582723 0.06130188 + 103 dih 8 1 16 18 107.59670917 0.06176545 + 104 dih 8 1 16 17 226.99686428 0.05900127 + 105 dih 8 1 16 2 238.14553346 -0.01063266 + 106 dih 8 1 16 14 273.46320086 -0.06601262 + 107 dih 10 1 16 15 230.78078833 0.06818001 + 108 dih 10 1 16 18 -8.82667527 0.06864358 + 109 dih 10 1 16 17 110.57347984 0.06587941 + 110 dih 10 1 16 8 243.57661556 0.00687813 + 111 dih 10 1 16 2 121.72214902 -0.00375453 + 112 dih 10 1 16 14 157.03981642 -0.05913448 + 113 dih 1 8 16 15 166.29761175 0.06878844 + 114 dih 1 8 16 18 -76.45971196 0.04620339 + 115 dih 1 8 16 17 51.43952809 0.08337517 + 116 dih 1 8 16 2 28.58900852 0.00087366 + 117 dih 1 8 16 14 29.98356485 -0.04319898 + 118 dih 9 8 16 15 -14.08830241 0.06236800 + 119 dih 9 8 16 18 103.15437388 0.03978296 + 120 dih 9 8 16 17 231.05361392 0.07695473 + 121 dih 9 8 16 1 179.61408583 -0.00642044 + 122 dih 9 8 16 2 208.20309435 -0.00554678 + 123 dih 9 8 16 14 209.59765069 -0.04961942 + 124 dih 1 2 14 13 229.83400230 -0.04918328 + 125 dih 1 2 14 16 29.93228667 -0.10759370 + 126 dih 3 2 14 13 -0.33190597 -0.04916146 + 127 dih 3 2 14 16 159.76637841 -0.10757188 + 128 dih 11 2 14 13 113.38652747 -0.03777588 + 129 dih 11 2 14 16 -86.51518816 -0.09618630 + 130 dih 16 2 14 13 199.90171563 0.05841042 + 131 dih 1 2 16 15 -74.71181790 0.04829846 + 132 dih 1 2 16 18 53.32859477 0.08268511 + 133 dih 1 2 16 17 168.07431515 0.07678975 + 134 dih 1 2 16 8 -34.76452367 0.00365784 + 135 dih 1 2 16 14 -37.71279943 0.11754746 + 136 dih 3 2 16 15 164.65683780 0.04689492 + 137 dih 3 2 16 18 -67.30274953 0.08128158 + 138 dih 3 2 16 17 47.44297085 0.07538622 + 139 dih 3 2 16 1 239.36865570 -0.00140354 + 140 dih 3 2 16 8 204.60413203 0.00225430 + 141 dih 3 2 16 14 201.65585627 0.11614392 + 142 dih 11 2 16 15 39.72336307 0.01904977 + 143 dih 11 2 16 18 167.76377574 0.05343643 + 144 dih 11 2 16 17 -77.49050387 0.04754107 + 145 dih 11 2 16 1 114.43518097 -0.02924869 + 146 dih 11 2 16 8 79.67065730 -0.02559085 + 147 dih 11 2 16 14 76.72238154 0.08829877 + 148 dih 14 2 16 15 -36.99901847 -0.06924900 + 149 dih 14 2 16 18 91.04139420 -0.03486235 + 150 dih 14 2 16 17 205.78711458 -0.04075771 + 151 dih 14 2 16 1 37.71279943 -0.11754746 + 152 dih 14 2 16 8 2.94827576 -0.11388962 + 153 dih 13 14 16 15 164.66265639 0.00169162 + 154 dih 13 14 16 18 286.77561404 0.02585131 + 155 dih 13 14 16 17 44.84520310 0.02374051 + 156 dih 13 14 16 1 271.87033012 -0.10981795 + 157 dih 13 14 16 8 204.64793199 -0.08823675 + 158 dih 13 14 16 2 20.58959540 0.06090641 + 159 dih 2 14 16 15 144.07306099 -0.05921480 + 160 dih 2 14 16 18 266.18601864 -0.03505511 + 161 dih 2 14 16 17 24.25560770 -0.03716591 + 162 dih 2 14 16 1 251.28073472 -0.17072436 + 163 dih 2 14 16 8 184.05833659 -0.14914317 + +---------------------------------------------------------------------- +Geometry Convergence after Step 74 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48481987 Hartree +energy change -0.00007776 0.00018000 T +constrained gradient max 0.00153732 0.00100000 F +constrained gradient rms 0.00053879 0.00066667 T +gradient max 0.00153732 +gradient rms 0.00053879 +cart. step max 0.07020319 0.01000000 F +cart. step rms 0.01725914 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.71144986 -0.65470549 0.04846623 + 2 C 1.57115011 -0.92656945 0.74526628 + 3 C 0.90959853 -0.04533451 1.70559797 + 4 C 1.48706905 1.40192743 1.92452066 + 5 F 0.75204162 2.10279474 2.80492818 + 6 F 1.52504734 2.10113664 0.74529544 + 7 F 2.77712020 1.33716352 2.40205588 + 8 C 3.19087124 -1.54431659 -0.95362712 + 9 N 3.56396352 -2.25634044 -1.79715567 + 10 H 3.20659165 0.31005892 0.10769611 + 11 H 1.07761814 -1.88778161 0.62705763 + 12 O -0.07768646 -0.38211846 2.34225003 + 13 I -2.58380172 0.97712499 -0.17998623 + 14 I -1.14320773 -0.76073492 -1.71806241 + 15 H 4.99820115 -2.33200076 1.02571564 + 16 C 4.71143138 -1.48377880 1.63534381 + 17 H 4.04269402 -1.62784755 2.47508898 + 18 H 5.26874867 -0.55703942 1.55899112 + +Total System Charge 0.00000 + + *** GOStep75 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000696 0.000535 -0.001543 + 2 C 0.000512 0.000943 0.001170 + 3 C -0.000145 -0.000594 -0.000780 + 4 C 0.000026 0.000007 0.000323 + 5 F -0.000170 -0.000034 0.000078 + 6 F -0.000086 -0.000017 -0.000251 + 7 F 0.000051 -0.000147 -0.000099 + 8 C -0.000437 0.001791 0.003469 + 9 N 0.000948 -0.001693 -0.001948 + 10 H -0.000021 0.000021 0.000112 + 11 H 0.000044 -0.000061 0.000006 + 12 O 0.000492 0.000029 -0.000241 + 13 I -0.001214 0.000150 -0.000409 + 14 I 0.000622 -0.000208 0.001034 + 15 H 0.000251 -0.000058 0.000144 + 16 C -0.001486 -0.000695 -0.001079 + 17 H -0.000146 -0.000019 -0.000064 + 18 H 0.000061 0.000050 0.000077 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28493E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28493 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36371692 0.01766836 + 2 bnd 2 3 0 0 1.46166428 -0.01061022 + 3 bnd 3 4 0 0 1.57352040 -0.00183250 + 4 bnd 4 6 0 0 1.37146199 0.00138164 + 5 bnd 4 5 0 0 1.34409736 0.00033350 + 6 bnd 4 7 0 0 1.37712244 0.00273179 + 7 bnd 1 8 0 0 1.42318089 0.00359464 + 8 bnd 8 9 0 0 1.16521081 0.00251757 + 9 bnd 1 10 0 0 1.08602207 -0.00106668 + 10 bnd 2 11 0 0 1.08695718 -0.00055600 + 11 bnd 3 12 0 0 1.22208058 0.00515068 + 12 bnd 13 14 0 0 2.73150992 -0.00188676 + 13 bnd 15 16 0 0 1.08321923 0.00048892 + 14 bnd 16 18 0 0 1.08410247 0.00027272 + 15 bnd 16 17 0 0 1.08311469 -0.00013535 + 16 bnd 1 16 0 0 2.68430048 -0.40125588 + 17 bnd 8 16 0 0 3.00308814 -0.19878312 + 18 bnd 2 14 0 0 3.66922714 -0.11281178 + 19 bnd 2 16 0 0 3.31120624 -0.29697768 + 20 bnd 14 16 0 0 6.78564108 -0.37850093 + 21 bnd 13 16 0 0 7.91023998 -0.31508141 + 22 ang 2 1 8 0 121.12046461 -0.01018874 + 23 ang 2 1 10 0 122.03644655 -0.00731620 + 24 ang 2 1 16 0 105.03252702 0.02976062 + 25 ang 8 1 10 0 116.11093413 0.00017747 + 26 ang 8 1 16 0 88.40720541 0.06358168 + 27 ang 10 1 16 0 84.40138247 0.00826327 + 28 ang 1 2 3 0 126.43895601 0.00205598 + 29 ang 1 2 11 0 120.02564858 -0.00563196 + 30 ang 1 2 14 0 105.45776885 0.04264078 + 31 ang 1 2 16 0 51.52956604 -0.04997377 + 32 ang 3 2 11 0 113.52191544 0.00338977 + 33 ang 3 2 14 0 94.53210232 -0.03376050 + 34 ang 3 2 16 0 110.73730936 0.00605060 + 35 ang 11 2 14 0 68.35026251 -0.00187652 + 36 ang 11 2 16 0 108.12143721 0.03208751 + 37 ang 14 2 16 0 152.82870148 0.01785641 + 38 ang 2 3 4 0 118.67431499 -0.00188838 + 39 ang 2 3 12 0 122.80432537 0.00399466 + 40 ang 4 3 12 0 118.52046733 -0.00210737 + 41 ang 3 4 6 0 111.06669434 0.00243345 + 42 ang 3 4 5 0 111.71813058 0.00108183 + 43 ang 3 4 7 0 110.41264252 -0.00010285 + 44 ang 6 4 5 0 108.21012696 -0.00067974 + 45 ang 6 4 7 0 107.22908879 -0.00219950 + 46 ang 5 4 7 0 108.03912449 -0.00075856 + 47 ang 1 8 16 0 63.31657741 -0.08418614 + 48 ang 9 8 16 0 118.31342662 0.08228765 + 49 ang 13 14 2 0 92.34276990 0.02237676 + 50 ang 13 14 16 0 104.15577451 0.01074670 + 51 ang 15 16 18 0 119.58126352 -0.00754324 + 52 ang 15 16 17 0 119.71160902 -0.00777147 + 53 ang 15 16 1 0 96.10762219 0.03659638 + 54 ang 15 16 8 0 68.47389506 0.01020089 + 55 ang 15 16 2 0 103.38906341 0.05939637 + 56 ang 15 16 14 0 91.93277748 0.07168112 + 57 ang 18 16 17 0 119.05931563 -0.00962543 + 58 ang 18 16 1 0 94.43693376 0.01357833 + 59 ang 18 16 8 0 102.52180432 0.03534323 + 60 ang 18 16 2 0 108.95101280 0.00951191 + 61 ang 18 16 14 0 108.52118207 0.00352420 + 62 ang 17 16 1 0 92.25808159 0.04792960 + 63 ang 17 16 8 0 110.67656078 0.04474322 + 64 ang 17 16 2 0 69.22140605 0.02236572 + 65 ang 17 16 14 0 82.21902331 0.01960417 + 66 ang 1 16 14 0 14.55576245 0.00160373 + 67 ang 8 16 2 0 44.88352367 0.03755154 + 68 ang 8 16 14 0 30.59815325 0.04092486 + 69 ang 2 16 14 0 14.29576935 -0.00630271 + 70 dih 8 1 2 3 185.98021706 0.06286226 + 71 dih 8 1 2 11 7.40619951 0.07289546 + 72 dih 8 1 2 14 -66.19701697 0.05510834 + 73 dih 8 1 2 16 97.38384632 0.09346075 + 74 dih 10 1 2 3 -4.20582969 -0.05747276 + 75 dih 10 1 2 11 177.22015276 -0.04743956 + 76 dih 10 1 2 14 103.61693628 -0.06522668 + 77 dih 10 1 2 16 267.19779956 -0.02687427 + 78 dih 16 1 2 3 88.59637074 -0.03059849 + 79 dih 16 1 2 11 270.02235319 -0.02056529 + 80 dih 16 1 2 14 196.41913671 -0.03835241 + 81 dih 1 2 3 4 3.96248957 -0.00743333 + 82 dih 1 2 3 12 183.61344778 -0.00770064 + 83 dih 11 2 3 4 182.61600267 -0.01699841 + 84 dih 11 2 3 12 2.26696088 -0.01726572 + 85 dih 14 2 3 4 250.95431160 -0.03561906 + 86 dih 14 2 3 12 70.60526981 -0.03588637 + 87 dih 16 2 3 4 60.77826259 -0.06574298 + 88 dih 16 2 3 12 240.42922080 -0.06601029 + 89 dih 2 3 4 6 57.27922426 0.01009947 + 90 dih 2 3 4 5 178.20349739 0.01166260 + 91 dih 2 3 4 7 -61.53859483 0.01135328 + 92 dih 12 3 4 6 237.61312237 0.01033760 + 93 dih 12 3 4 5 -1.46260450 0.01190072 + 94 dih 12 3 4 7 118.79530328 0.01159141 + 95 dih 2 1 8 16 253.36345580 -0.07347836 + 96 dih 10 1 8 16 82.97410396 0.04055153 + 97 dih 2 1 16 15 109.79607908 0.05530367 + 98 dih 2 1 16 18 230.21182902 0.05505856 + 99 dih 2 1 16 17 -10.40728604 0.05268301 + 100 dih 2 1 16 8 121.86312869 0.01241735 + 101 dih 2 1 16 14 35.88528405 -0.07936663 + 102 dih 8 1 16 15 -12.06704962 0.04288631 + 103 dih 8 1 16 18 108.34870032 0.04264120 + 104 dih 8 1 16 17 227.72958527 0.04026565 + 105 dih 8 1 16 2 238.13687131 -0.01241735 + 106 dih 8 1 16 14 274.02215535 -0.09178398 + 107 dih 10 1 16 15 231.50214116 0.05125594 + 108 dih 10 1 16 18 -8.08210889 0.05101083 + 109 dih 10 1 16 17 111.29877605 0.04863527 + 110 dih 10 1 16 8 243.56919078 0.00836962 + 111 dih 10 1 16 2 121.70606209 -0.00404773 + 112 dih 10 1 16 14 157.59134613 -0.08341436 + 113 dih 1 8 16 15 167.08792868 0.04885530 + 114 dih 1 8 16 18 -75.78278391 0.02792947 + 115 dih 1 8 16 17 52.21438295 0.06576279 + 116 dih 1 8 16 2 28.60189260 0.00066564 + 117 dih 1 8 16 14 29.50682794 -0.03746994 + 118 dih 9 8 16 15 -13.40179015 0.04755078 + 119 dih 9 8 16 18 103.72749726 0.02662495 + 120 dih 9 8 16 17 231.72466413 0.06445827 + 121 dih 9 8 16 1 179.51028117 -0.00130452 + 122 dih 9 8 16 2 208.11217377 -0.00063887 + 123 dih 9 8 16 14 209.01710911 -0.03877446 + 124 dih 1 2 14 13 232.14465105 -0.13447144 + 125 dih 1 2 14 16 28.98777805 -0.08812684 + 126 dih 3 2 14 13 1.94468141 -0.13484603 + 127 dih 3 2 14 16 158.78780841 -0.08850143 + 128 dih 11 2 14 13 115.47749814 -0.11486806 + 129 dih 11 2 14 16 -87.67937486 -0.06852346 + 130 dih 16 2 14 13 203.15687300 -0.04634460 + 131 dih 1 2 16 15 -74.09181421 0.03326607 + 132 dih 1 2 16 18 54.09774482 0.06612492 + 133 dih 1 2 16 17 168.86852724 0.05918064 + 134 dih 1 2 16 8 -34.76084876 0.00489746 + 135 dih 1 2 16 14 -36.62652508 0.09622023 + 136 dih 3 2 16 15 165.22056653 0.03309575 + 137 dih 3 2 16 18 -66.58987444 0.06595460 + 138 dih 3 2 16 17 48.18090798 0.05901032 + 139 dih 3 2 16 1 239.31238074 -0.00017032 + 140 dih 3 2 16 8 204.55153198 0.00472714 + 141 dih 3 2 16 14 202.68585566 0.09604991 + 142 dih 11 2 16 15 40.26609395 0.00265362 + 143 dih 11 2 16 18 168.45565298 0.03551247 + 144 dih 11 2 16 17 -76.77356459 0.02856818 + 145 dih 11 2 16 1 114.35790816 -0.03061246 + 146 dih 11 2 16 8 79.59705940 -0.02571499 + 147 dih 11 2 16 14 77.73138308 0.06560778 + 148 dih 14 2 16 15 -37.46528913 -0.06295416 + 149 dih 14 2 16 18 90.72426990 -0.03009531 + 150 dih 14 2 16 17 205.49505232 -0.03703959 + 151 dih 14 2 16 1 36.62652508 -0.09622023 + 152 dih 14 2 16 8 1.86567632 -0.09132277 + 153 dih 13 14 16 15 167.60023022 -0.10244809 + 154 dih 13 14 16 18 289.75607577 -0.07749678 + 155 dih 13 14 16 17 47.87019341 -0.08106662 + 156 dih 13 14 16 1 274.67520522 -0.22133782 + 157 dih 13 14 16 8 206.49219271 -0.17045892 + 158 dih 13 14 16 2 23.90530252 -0.04831290 + 159 dih 2 14 16 15 143.69492770 -0.05413518 + 160 dih 2 14 16 18 265.85077324 -0.02918387 + 161 dih 2 14 16 17 23.96489089 -0.03275372 + 162 dih 2 14 16 1 250.76990270 -0.17302492 + 163 dih 2 14 16 8 182.58689019 -0.12214602 + +---------------------------------------------------------------------- +Geometry Convergence after Step 75 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48488380 Hartree +energy change -0.00006393 0.00018000 T +constrained gradient max 0.00345746 0.00100000 F +constrained gradient rms 0.00083152 0.00066667 F +gradient max 0.00345746 +gradient rms 0.00083152 +cart. step max 0.04700204 0.01000000 F +cart. step rms 0.01201612 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.71227247 -0.66456469 0.05547878 + 2 C 1.57071930 -0.93509440 0.75381016 + 3 C 0.90936298 -0.05295603 1.71224785 + 4 C 1.48555548 1.39521725 1.92775007 + 5 F 0.75046265 2.09763179 2.80686463 + 6 F 1.52323706 2.09245022 0.74736375 + 7 F 2.77593300 1.33286066 2.40536852 + 8 C 3.18369310 -1.55262776 -0.95197315 + 9 N 3.54937716 -2.26397944 -1.79888631 + 10 H 3.20265795 0.30294940 0.10729653 + 11 H 1.07848581 -1.89723857 0.63820579 + 12 O -0.07728977 -0.38933562 2.35080091 + 13 I -2.53679967 1.00788951 -0.19450071 + 14 I -1.12482109 -0.76722524 -1.71634473 + 15 H 5.00391509 -2.30839792 1.01302825 + 16 C 4.69978650 -1.46664293 1.62327549 + 17 H 4.03706629 -1.62701643 2.46481576 + 18 H 5.24528624 -0.53228158 1.55484096 + +Total System Charge 0.00000 + + *** GOStep76 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001005 0.000457 -0.001810 + 2 C -0.000070 0.000917 0.001193 + 3 C -0.000186 -0.000502 -0.000922 + 4 C -0.000057 -0.000135 0.000273 + 5 F -0.000068 -0.000010 0.000043 + 6 F -0.000068 0.000027 -0.000139 + 7 F 0.000013 -0.000029 -0.000079 + 8 C -0.000153 0.001269 0.002683 + 9 N 0.000571 -0.001034 -0.001160 + 10 H -0.000003 -0.000007 0.000120 + 11 H 0.000045 -0.000047 0.000006 + 12 O 0.000417 -0.000046 -0.000197 + 13 I -0.001164 0.000176 -0.000394 + 14 I 0.000664 -0.000233 0.001136 + 15 H 0.000274 -0.000056 0.000186 + 16 C -0.001102 -0.000781 -0.000914 + 17 H -0.000181 -0.000019 -0.000090 + 18 H 0.000063 0.000054 0.000065 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28445E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28445 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36528263 0.01549752 + 2 bnd 2 3 0 0 1.46087751 -0.01089977 + 3 bnd 3 4 0 0 1.57341820 -0.00190986 + 4 bnd 4 6 0 0 1.37144653 0.00146873 + 5 bnd 4 5 0 0 1.34409452 0.00049523 + 6 bnd 4 7 0 0 1.37734595 0.00282327 + 7 bnd 1 8 0 0 1.42332457 0.00468450 + 8 bnd 8 9 0 0 1.16490684 0.00428214 + 9 bnd 1 10 0 0 1.08593117 -0.00103181 + 10 bnd 2 11 0 0 1.08691287 -0.00052502 + 11 bnd 3 12 0 0 1.22245036 0.00495741 + 12 bnd 13 14 0 0 2.73143280 -0.00233661 + 13 bnd 15 16 0 0 1.08325775 0.00052502 + 14 bnd 16 18 0 0 1.08410533 0.00021346 + 15 bnd 16 17 0 0 1.08310100 -0.00016767 + 16 bnd 1 16 0 0 2.65547135 -0.40050414 + 17 bnd 8 16 0 0 2.98962175 -0.19811737 + 18 bnd 2 14 0 0 3.66002503 -0.11360442 + 19 bnd 2 16 0 0 3.29083202 -0.29769710 + 20 bnd 14 16 0 0 6.75042976 -0.38789550 + 21 bnd 13 16 0 0 7.86103051 -0.34388941 + 22 ang 2 1 8 0 121.02053118 -0.01040262 + 23 ang 2 1 10 0 121.98617426 -0.00725232 + 24 ang 2 1 16 0 105.30592762 0.02973199 + 25 ang 8 1 10 0 116.11053870 0.00031308 + 26 ang 8 1 16 0 88.94226002 0.06337881 + 27 ang 10 1 16 0 84.43054676 0.00861467 + 28 ang 1 2 3 0 126.47339788 0.00163086 + 29 ang 1 2 11 0 119.97759938 -0.00586157 + 30 ang 1 2 14 0 105.15902760 0.03581145 + 31 ang 1 2 16 0 51.10595063 -0.04963214 + 32 ang 3 2 11 0 113.53344157 0.00405829 + 33 ang 3 2 14 0 94.68473534 -0.02845174 + 34 ang 3 2 16 0 110.77223253 0.00586653 + 35 ang 11 2 14 0 68.60997838 -0.00047302 + 36 ang 11 2 16 0 108.40490943 0.03211771 + 37 ang 14 2 16 0 152.37504198 0.01170342 + 38 ang 2 3 4 0 118.67551138 -0.00272725 + 39 ang 2 3 12 0 122.81524094 0.00479112 + 40 ang 4 3 12 0 118.50843558 -0.00207062 + 41 ang 3 4 6 0 111.10648381 0.00156651 + 42 ang 3 4 5 0 111.73398172 0.00069181 + 43 ang 3 4 7 0 110.42047173 -0.00116180 + 44 ang 6 4 5 0 108.19685674 0.00013043 + 45 ang 6 4 7 0 107.20153344 -0.00158810 + 46 ang 5 4 7 0 108.01263150 0.00026145 + 47 ang 1 8 16 0 62.63277881 -0.08413547 + 48 ang 9 8 16 0 118.98783576 0.08219757 + 49 ang 13 14 2 0 91.97676119 0.01469109 + 50 ang 13 14 16 0 103.75272626 0.00600819 + 51 ang 15 16 18 0 119.53106207 -0.00740089 + 52 ang 15 16 17 0 119.63222541 -0.00772185 + 53 ang 15 16 1 0 96.44454803 0.03615272 + 54 ang 15 16 8 0 68.57787165 0.00864865 + 55 ang 15 16 2 0 104.10066428 0.06133596 + 56 ang 15 16 14 0 92.52516901 0.07104060 + 57 ang 18 16 17 0 118.98268469 -0.00975080 + 58 ang 18 16 1 0 94.53188654 0.01321147 + 59 ang 18 16 8 0 103.03724227 0.03808621 + 60 ang 18 16 2 0 108.81743474 0.00708436 + 61 ang 18 16 14 0 108.27868750 0.00085776 + 62 ang 17 16 1 0 92.60717811 0.04847803 + 63 ang 17 16 8 0 110.77693857 0.04312296 + 64 ang 17 16 2 0 69.35380978 0.02253289 + 65 ang 17 16 14 0 82.63305835 0.02273306 + 66 ang 1 16 14 0 14.25904231 -0.00110242 + 67 ang 8 16 2 0 45.15969213 0.03736253 + 68 ang 8 16 14 0 30.59984327 0.03731298 + 69 ang 2 16 14 0 14.56063344 -0.00305652 + 70 dih 8 1 2 3 186.47559656 0.06285351 + 71 dih 8 1 2 11 8.00761143 0.07213208 + 72 dih 8 1 2 14 -65.73565408 0.05614570 + 73 dih 8 1 2 16 98.17773832 0.09311939 + 74 dih 10 1 2 3 -4.69950431 -0.05756825 + 75 dih 10 1 2 11 176.83251056 -0.04828968 + 76 dih 10 1 2 14 103.08924504 -0.06427606 + 77 dih 10 1 2 16 267.00263744 -0.02730237 + 78 dih 16 1 2 3 88.29785825 -0.03026588 + 79 dih 16 1 2 11 269.82987311 -0.02098731 + 80 dih 16 1 2 14 196.08660760 -0.03697369 + 81 dih 1 2 3 4 4.03282531 -0.00620799 + 82 dih 1 2 3 12 183.69979954 -0.00783278 + 83 dih 11 2 3 4 182.58539201 -0.01507158 + 84 dih 11 2 3 12 2.25236623 -0.01669636 + 85 dih 14 2 3 4 251.27341790 -0.02976074 + 86 dih 14 2 3 12 70.94039213 -0.03138552 + 87 dih 16 2 3 4 60.34274166 -0.06419522 + 88 dih 16 2 3 12 240.00971589 -0.06582001 + 89 dih 2 3 4 6 57.23899147 0.00818873 + 90 dih 2 3 4 5 178.18489976 0.00991693 + 91 dih 2 3 4 7 -61.57486570 0.00991911 + 92 dih 12 3 4 6 237.55749299 0.00972353 + 93 dih 12 3 4 5 -1.49659872 0.01145172 + 94 dih 12 3 4 7 118.74363582 0.01145391 + 95 dih 2 1 8 16 252.72396004 -0.07328438 + 96 dih 10 1 8 16 83.27234488 0.04083152 + 97 dih 2 1 16 15 110.73244458 0.06148333 + 98 dih 2 1 16 18 231.16597940 0.06126236 + 99 dih 2 1 16 17 -9.48175104 0.05878910 + 100 dih 2 1 16 8 121.96051417 0.01212949 + 101 dih 2 1 16 14 36.06703211 -0.06992266 + 102 dih 8 1 16 15 -11.22806959 0.04935384 + 103 dih 8 1 16 18 109.20546523 0.04913287 + 104 dih 8 1 16 17 228.55773479 0.04665962 + 105 dih 8 1 16 2 238.03948583 -0.01212949 + 106 dih 8 1 16 14 274.10651794 -0.08205215 + 107 dih 10 1 16 15 232.40823379 0.05758944 + 108 dih 10 1 16 18 -7.15823139 0.05736847 + 109 dih 10 1 16 17 112.19403817 0.05489521 + 110 dih 10 1 16 8 243.63630338 0.00823560 + 111 dih 10 1 16 2 121.67578921 -0.00389389 + 112 dih 10 1 16 14 157.74282133 -0.07381655 + 113 dih 1 8 16 15 168.00400087 0.05563190 + 114 dih 1 8 16 18 -75.08310543 0.03388228 + 115 dih 1 8 16 17 53.21928342 0.07252781 + 116 dih 1 8 16 2 28.60661002 0.00047524 + 117 dih 1 8 16 14 28.85684680 -0.03932679 + 118 dih 9 8 16 15 -12.42939323 0.05288285 + 119 dih 9 8 16 18 104.48350047 0.03113323 + 120 dih 9 8 16 17 232.78588932 0.06977876 + 121 dih 9 8 16 1 179.56660590 -0.00274905 + 122 dih 9 8 16 2 208.17321592 -0.00227382 + 123 dih 9 8 16 14 208.42345271 -0.04207584 + 124 dih 1 2 14 13 233.08277681 -0.11640113 + 125 dih 1 2 14 16 27.71711453 -0.09448731 + 126 dih 3 2 14 13 2.88546730 -0.11687187 + 127 dih 3 2 14 16 157.51980502 -0.09495806 + 128 dih 11 2 14 13 116.34873629 -0.09891220 + 129 dih 11 2 14 16 -89.01692600 -0.07699839 + 130 dih 16 2 14 13 205.36566229 -0.02191381 + 131 dih 1 2 16 15 -73.37651090 0.03926208 + 132 dih 1 2 16 18 55.12271459 0.07221760 + 133 dih 1 2 16 17 169.87145010 0.06571297 + 134 dih 1 2 16 8 -34.71858838 0.00444757 + 135 dih 1 2 16 14 -35.22526824 0.10268095 + 136 dih 3 2 16 15 165.90168220 0.03951812 + 137 dih 3 2 16 18 -65.59909231 0.07247364 + 138 dih 3 2 16 17 49.14964320 0.06596902 + 139 dih 3 2 16 1 239.27819309 0.00025605 + 140 dih 3 2 16 8 204.55960472 0.00470361 + 141 dih 3 2 16 14 204.05292485 0.10293699 + 142 dih 11 2 16 15 40.71236005 0.00833605 + 143 dih 11 2 16 18 169.21158554 0.04129157 + 144 dih 11 2 16 17 -76.03967895 0.03478695 + 145 dih 11 2 16 1 114.08887095 -0.03092603 + 146 dih 11 2 16 8 79.37028257 -0.02647846 + 147 dih 11 2 16 14 78.86360270 0.07175492 + 148 dih 14 2 16 15 -38.15124265 -0.06341887 + 149 dih 14 2 16 18 90.34798284 -0.03046335 + 150 dih 14 2 16 17 205.09671835 -0.03696798 + 151 dih 14 2 16 1 35.22526824 -0.10268095 + 152 dih 14 2 16 8 0.50667987 -0.09823338 + 153 dih 13 14 16 15 169.30432476 -0.07715641 + 154 dih 13 14 16 18 291.59120058 -0.05301965 + 155 dih 13 14 16 17 49.74470897 -0.05571812 + 156 dih 13 14 16 1 275.72027759 -0.19308931 + 157 dih 13 14 16 8 206.85916509 -0.15313960 + 158 dih 13 14 16 2 26.15336787 -0.02284256 + 159 dih 2 14 16 15 143.15095689 -0.05431385 + 160 dih 2 14 16 18 265.43783271 -0.03017709 + 161 dih 2 14 16 17 23.59134110 -0.03287556 + 162 dih 2 14 16 1 249.56690972 -0.17024675 + 163 dih 2 14 16 8 180.70579722 -0.13029704 + +---------------------------------------------------------------------- +Geometry Convergence after Step 76 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48491467 Hartree +energy change -0.00003087 0.00018000 T +constrained gradient max 0.00267213 0.00100000 F +constrained gradient rms 0.00069363 0.00066667 F +gradient max 0.00267213 +gradient rms 0.00069363 +cart. step max 0.05628158 0.01000000 F +cart. step rms 0.01385982 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.70978392 -0.67363671 0.06211287 + 2 C 1.56916659 -0.94452303 0.76417028 + 3 C 0.90882084 -0.06214515 1.72207064 + 4 C 1.48189985 1.38802498 1.93178009 + 5 F 0.74713137 2.09150432 2.81034033 + 6 F 1.51587867 2.08189859 0.74932976 + 7 F 2.77356533 1.33006973 2.40703047 + 8 C 3.17390960 -1.56035237 -0.95011760 + 9 N 3.53303887 -2.27116201 -1.80017290 + 10 H 3.19488479 0.29683331 0.10640349 + 11 H 1.07905439 -1.90813109 0.65210079 + 12 O -0.07510170 -0.39925963 2.36494076 + 13 I -2.48051810 1.04856942 -0.21857371 + 14 I -1.10727643 -0.77714298 -1.71574880 + 15 H 5.01200085 -2.28411355 0.99834674 + 16 C 4.69202845 -1.44998858 1.61102632 + 17 H 4.03619289 -1.62718344 2.45455999 + 18 H 5.22444038 -0.50762353 1.54984302 + +Total System Charge 0.00000 + + *** GOStep77 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000998 0.000441 -0.001933 + 2 C -0.000365 0.000947 0.001092 + 3 C -0.000172 -0.000550 -0.000979 + 4 C -0.000040 -0.000060 0.000243 + 5 F -0.000095 -0.000031 0.000067 + 6 F -0.000050 -0.000016 -0.000119 + 7 F 0.000015 -0.000055 -0.000079 + 8 C -0.000143 0.001216 0.002543 + 9 N 0.000490 -0.000904 -0.001015 + 10 H 0.000036 -0.000027 0.000155 + 11 H 0.000023 -0.000028 -0.000003 + 12 O 0.000383 -0.000023 -0.000212 + 13 I -0.001166 0.000208 -0.000433 + 14 I 0.000677 -0.000255 0.001251 + 15 H 0.000287 -0.000069 0.000198 + 16 C -0.000726 -0.000830 -0.000689 + 17 H -0.000193 -0.000012 -0.000144 + 18 H 0.000042 0.000048 0.000057 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.27988E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27988 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36648158 0.01342259 + 2 bnd 2 3 0 0 1.46021242 -0.01062527 + 3 bnd 3 4 0 0 1.57333753 -0.00173691 + 4 bnd 4 6 0 0 1.37142405 0.00139715 + 5 bnd 4 5 0 0 1.34411160 0.00040360 + 6 bnd 4 7 0 0 1.37754181 0.00281357 + 7 bnd 1 8 0 0 1.42347737 0.00586931 + 8 bnd 8 9 0 0 1.16482539 0.00390084 + 9 bnd 1 10 0 0 1.08586213 -0.00102036 + 10 bnd 2 11 0 0 1.08688088 -0.00050966 + 11 bnd 3 12 0 0 1.22271491 0.00480746 + 12 bnd 13 14 0 0 2.73140105 -0.00266364 + 13 bnd 15 16 0 0 1.08329270 0.00047557 + 14 bnd 16 18 0 0 1.08409305 0.00021138 + 15 bnd 16 17 0 0 1.08308235 -0.00005255 + 16 bnd 1 16 0 0 2.63270745 -0.39385854 + 17 bnd 8 16 0 0 2.97931590 -0.19428131 + 18 bnd 2 14 0 0 3.65258292 -0.11388093 + 19 bnd 2 16 0 0 3.27489340 -0.29425904 + 20 bnd 14 16 0 0 6.71953057 -0.39338823 + 21 bnd 13 16 0 0 7.81253175 -0.37794874 + 22 ang 2 1 8 0 120.93148060 -0.01024659 + 23 ang 2 1 10 0 121.94570119 -0.00718444 + 24 ang 2 1 16 0 105.53059090 0.02905497 + 25 ang 8 1 10 0 116.10831635 0.00019002 + 26 ang 8 1 16 0 89.37993246 0.06231859 + 27 ang 10 1 16 0 84.44432593 0.00976937 + 28 ang 1 2 3 0 126.49275220 0.00186220 + 29 ang 1 2 11 0 119.94558655 -0.00637208 + 30 ang 1 2 14 0 104.69830667 0.02757290 + 31 ang 1 2 16 0 50.76459433 -0.04844409 + 32 ang 3 2 11 0 113.54444774 0.00433235 + 33 ang 3 2 14 0 94.95250991 -0.02273451 + 34 ang 3 2 16 0 110.78514305 0.00577612 + 35 ang 11 2 14 0 68.91187319 0.00268693 + 36 ang 11 2 16 0 108.65230067 0.03073214 + 37 ang 14 2 16 0 151.80920642 0.00502657 + 38 ang 2 3 4 0 118.66530965 -0.00275147 + 39 ang 2 3 12 0 122.83412418 0.00461139 + 40 ang 4 3 12 0 118.49972249 -0.00186836 + 41 ang 3 4 6 0 111.12751304 0.00174787 + 42 ang 3 4 5 0 111.74106362 0.00111090 + 43 ang 3 4 7 0 110.41050312 -0.00078957 + 44 ang 6 4 5 0 108.19846334 -0.00039384 + 45 ang 6 4 7 0 107.18839434 -0.00174024 + 46 ang 5 4 7 0 108.00464407 -0.00008879 + 47 ang 1 8 16 0 62.08094801 -0.08293169 + 48 ang 9 8 16 0 119.52774466 0.08073867 + 49 ang 13 14 2 0 91.53997982 0.00451708 + 50 ang 13 14 16 0 103.26546543 -0.00090639 + 51 ang 15 16 18 0 119.49495449 -0.00717591 + 52 ang 15 16 17 0 119.56197721 -0.00759979 + 53 ang 15 16 1 0 96.70214977 0.03492533 + 54 ang 15 16 8 0 68.64132499 0.00673913 + 55 ang 15 16 2 0 104.72923255 0.06217377 + 56 ang 15 16 14 0 92.98142060 0.06927779 + 57 ang 18 16 17 0 118.91757400 -0.00970542 + 58 ang 18 16 1 0 94.60202173 0.01272467 + 59 ang 18 16 8 0 103.52870774 0.04022391 + 60 ang 18 16 2 0 108.63584041 0.00469122 + 61 ang 18 16 14 0 107.99128140 -0.00215476 + 62 ang 17 16 1 0 92.89672191 0.04865132 + 63 ang 17 16 8 0 110.78753993 0.04124828 + 64 ang 17 16 2 0 69.46571039 0.02260713 + 65 ang 17 16 14 0 83.07155932 0.02610328 + 66 ang 1 16 14 0 13.92188205 -0.00420464 + 67 ang 8 16 2 0 45.37406475 0.03676015 + 68 ang 8 16 14 0 30.49632659 0.03305358 + 69 ang 2 16 14 0 14.87972404 0.00040716 + 70 dih 8 1 2 3 186.86550782 0.06175096 + 71 dih 8 1 2 11 8.47668315 0.07130259 + 72 dih 8 1 2 14 -65.37222737 0.05581276 + 73 dih 8 1 2 16 98.82590140 0.09143869 + 74 dih 10 1 2 3 -5.10574211 -0.05798248 + 75 dih 10 1 2 11 176.50543321 -0.04843085 + 76 dih 10 1 2 14 102.65652269 -0.06392067 + 77 dih 10 1 2 16 266.85465146 -0.02829475 + 78 dih 16 1 2 3 88.03960643 -0.02968774 + 79 dih 16 1 2 11 269.65078175 -0.02013610 + 80 dih 16 1 2 14 195.80187123 -0.03562593 + 81 dih 1 2 3 4 4.13970956 -0.00267838 + 82 dih 1 2 3 12 183.80023843 -0.00470836 + 83 dih 11 2 3 4 182.61687033 -0.01180886 + 84 dih 11 2 3 12 2.27739920 -0.01383884 + 85 dih 14 2 3 4 251.75048947 -0.02035882 + 86 dih 14 2 3 12 71.41101834 -0.02238880 + 87 dih 16 2 3 4 60.03229463 -0.05925525 + 88 dih 16 2 3 12 239.69282349 -0.06128523 + 89 dih 2 3 4 6 57.14883278 0.00698036 + 90 dih 2 3 4 5 178.11632696 0.00845275 + 91 dih 2 3 4 7 -61.65560421 0.00854387 + 92 dih 12 3 4 6 237.47340273 0.00890397 + 93 dih 12 3 4 5 -1.55910309 0.01037636 + 94 dih 12 3 4 7 118.66896574 0.01046748 + 95 dih 2 1 8 16 252.20102292 -0.07184354 + 96 dih 10 1 8 16 83.50456362 0.04160736 + 97 dih 2 1 16 15 111.66273527 0.06679147 + 98 dih 2 1 16 18 232.11344341 0.06654557 + 99 dih 2 1 16 17 -8.55855866 0.06408803 + 100 dih 2 1 16 8 122.04027871 0.01188339 + 101 dih 2 1 16 14 36.51919042 -0.05964075 + 102 dih 8 1 16 15 -10.37754344 0.05490808 + 103 dih 8 1 16 18 110.07316470 0.05466218 + 104 dih 8 1 16 17 229.40116263 0.05220464 + 105 dih 8 1 16 2 237.95972129 -0.01188339 + 106 dih 8 1 16 14 274.47891171 -0.07152414 + 107 dih 10 1 16 15 233.31262196 0.06322766 + 108 dih 10 1 16 18 -6.23666991 0.06298176 + 109 dih 10 1 16 17 113.09132802 0.06052421 + 110 dih 10 1 16 8 243.69016539 0.00831958 + 111 dih 10 1 16 2 121.64988668 -0.00356381 + 112 dih 10 1 16 14 158.16907711 -0.06320456 + 113 dih 1 8 16 15 168.92486781 0.06134918 + 114 dih 1 8 16 18 -74.35392884 0.03908513 + 115 dih 1 8 16 17 54.20507502 0.07819232 + 116 dih 1 8 16 2 28.60894565 0.00024727 + 117 dih 1 8 16 14 28.20672130 -0.04136878 + 118 dih 9 8 16 15 -11.46848773 0.05900447 + 119 dih 9 8 16 18 105.25271562 0.03674043 + 120 dih 9 8 16 17 233.81171948 0.07584762 + 121 dih 9 8 16 1 179.60664445 -0.00234470 + 122 dih 9 8 16 2 208.21559010 -0.00209744 + 123 dih 9 8 16 14 207.81336575 -0.04371348 + 124 dih 1 2 14 13 234.46685441 -0.09524203 + 125 dih 1 2 14 16 26.51790482 -0.10130878 + 126 dih 3 2 14 13 4.24943384 -0.09533975 + 127 dih 3 2 14 16 156.30048425 -0.10140649 + 128 dih 11 2 14 13 117.59784951 -0.08035120 + 129 dih 11 2 14 16 -90.35110008 -0.08641794 + 130 dih 16 2 14 13 207.94894959 0.00606675 + 131 dih 1 2 16 15 -72.62766528 0.04479427 + 132 dih 1 2 16 18 56.12061393 0.07727950 + 133 dih 1 2 16 17 170.86772163 0.07136989 + 134 dih 1 2 16 8 -34.68270747 0.00410935 + 135 dih 1 2 16 14 -33.88779212 0.10988489 + 136 dih 3 2 16 15 166.62081010 0.04473373 + 137 dih 3 2 16 18 -64.63091070 0.07721896 + 138 dih 3 2 16 17 50.11619701 0.07130935 + 139 dih 3 2 16 1 239.24847538 -0.00006054 + 140 dih 3 2 16 8 204.56576791 0.00404881 + 141 dih 3 2 16 14 205.36068326 0.10982435 + 142 dih 11 2 16 15 41.23509722 0.01422263 + 143 dih 11 2 16 18 169.98337642 0.04670786 + 144 dih 11 2 16 17 -75.26951588 0.04079825 + 145 dih 11 2 16 1 113.86276249 -0.03057164 + 146 dih 11 2 16 8 79.18005503 -0.02646229 + 147 dih 11 2 16 14 79.97497037 0.07931325 + 148 dih 14 2 16 15 -38.73987316 -0.06509062 + 149 dih 14 2 16 18 90.00840605 -0.03260539 + 150 dih 14 2 16 17 204.75551375 -0.03851500 + 151 dih 14 2 16 1 33.88779212 -0.10988489 + 152 dih 14 2 16 8 -0.79491535 -0.10577554 + 153 dih 13 14 16 15 171.47039800 -0.04947256 + 154 dih 13 14 16 18 293.83290188 -0.02665431 + 155 dih 13 14 16 17 52.04179014 -0.02822447 + 156 dih 13 14 16 1 277.46928385 -0.16103392 + 157 dih 13 14 16 8 207.65937419 -0.13284819 + 158 dih 13 14 16 2 28.77421969 0.00633134 + 159 dih 2 14 16 15 142.69617831 -0.05580390 + 160 dih 2 14 16 18 265.05868218 -0.03298565 + 161 dih 2 14 16 17 23.26757045 -0.03455581 + 162 dih 2 14 16 1 248.69506415 -0.16736526 + 163 dih 2 14 16 8 178.88515450 -0.13917953 + +---------------------------------------------------------------------- +Geometry Convergence after Step 77 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48496510 Hartree +energy change -0.00005042 0.00018000 T +constrained gradient max 0.00253020 0.00100000 F +constrained gradient rms 0.00067170 0.00066667 F +gradient max 0.00253020 +gradient rms 0.00067170 +cart. step max 0.07141213 0.01000000 F +cart. step rms 0.01748083 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.70147870 -0.68072868 0.06679142 + 2 C 1.56575246 -0.95492386 0.77678294 + 3 C 0.90767511 -0.07376327 1.73697866 + 4 C 1.47301756 1.38081023 1.93710404 + 5 F 0.73947114 2.08367470 2.81714988 + 6 F 1.49584738 2.07013827 0.75182603 + 7 F 2.76791182 1.33290217 2.40492123 + 8 C 3.16048284 -1.56664136 -0.94851583 + 9 N 3.51462203 -2.27767088 -1.80006544 + 10 H 3.18079699 0.29287790 0.10379121 + 11 H 1.07944264 -1.92105310 0.67010605 + 12 O -0.06886533 -0.41507440 2.38897164 + 13 I -2.40910597 1.10659333 -0.25920331 + 14 I -1.09348608 -0.79243310 -1.71667308 + 15 H 5.02435572 -2.26201694 0.98158018 + 16 C 4.69311916 -1.43617691 1.59948726 + 17 H 4.04456287 -1.62895741 2.44523903 + 18 H 5.21182151 -0.48591845 1.54317065 + +Total System Charge 0.00000 + + *** GOStep78 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001326 0.000381 -0.002136 + 2 C -0.000824 0.000912 0.001215 + 3 C -0.000110 -0.000672 -0.000954 + 4 C -0.000084 -0.000153 0.000251 + 5 F 0.000002 -0.000002 0.000003 + 6 F -0.000074 0.000015 -0.000035 + 7 F -0.000019 0.000040 -0.000054 + 8 C 0.000233 0.000678 0.001682 + 9 N 0.000121 -0.000247 -0.000172 + 10 H 0.000052 -0.000056 0.000119 + 11 H -0.000023 -0.000009 -0.000003 + 12 O 0.000345 -0.000008 -0.000252 + 13 I -0.001263 0.000297 -0.000535 + 14 I 0.000699 -0.000278 0.001344 + 15 H 0.000286 -0.000072 0.000211 + 16 C -0.000501 -0.000847 -0.000600 + 17 H -0.000193 -0.000010 -0.000147 + 18 H 0.000026 0.000033 0.000062 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.26865E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.26865 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36716679 0.00994770 + 2 bnd 2 3 0 0 1.45996083 -0.01016743 + 3 bnd 3 4 0 0 1.57335512 -0.00170046 + 4 bnd 4 6 0 0 1.37134179 0.00130699 + 5 bnd 4 5 0 0 1.34409430 0.00051391 + 6 bnd 4 7 0 0 1.37764264 0.00278104 + 7 bnd 1 8 0 0 1.42350796 0.00678903 + 8 bnd 8 9 0 0 1.16452320 0.00507484 + 9 bnd 1 10 0 0 1.08582907 -0.00095937 + 10 bnd 2 11 0 0 1.08686839 -0.00051843 + 11 bnd 3 12 0 0 1.22279162 0.00446787 + 12 bnd 13 14 0 0 2.73155180 -0.00339516 + 13 bnd 15 16 0 0 1.08329985 0.00044830 + 14 bnd 16 18 0 0 1.08407326 0.00020453 + 15 bnd 16 17 0 0 1.08309078 -0.00001966 + 16 bnd 1 16 0 0 2.62421232 -0.37776874 + 17 bnd 8 16 0 0 2.97629212 -0.18792590 + 18 bnd 2 14 0 0 3.64901024 -0.11486701 + 19 bnd 2 16 0 0 3.26938363 -0.28751341 + 20 bnd 14 16 0 0 6.70045712 -0.39221516 + 21 bnd 13 16 0 0 7.76929938 -0.41523821 + 22 ang 2 1 8 0 120.89346661 -0.00972498 + 23 ang 2 1 10 0 121.92688818 -0.00686362 + 24 ang 2 1 16 0 105.62990880 0.02615484 + 25 ang 8 1 10 0 116.10328277 0.00036095 + 26 ang 8 1 16 0 89.58165405 0.05889661 + 27 ang 10 1 16 0 84.44500174 0.01024882 + 28 ang 1 2 3 0 126.50872545 0.00101780 + 29 ang 1 2 11 0 119.93403457 -0.00633341 + 30 ang 1 2 14 0 103.98081217 0.01989251 + 31 ang 1 2 16 0 50.62242054 -0.04482493 + 32 ang 3 2 11 0 113.53887041 0.00511674 + 33 ang 3 2 14 0 95.39661802 -0.01763034 + 34 ang 3 2 16 0 110.76362214 0.00334623 + 35 ang 11 2 14 0 69.29472118 0.00711358 + 36 ang 11 2 16 0 108.77520899 0.02857197 + 37 ang 14 2 16 0 151.11675788 0.00155894 + 38 ang 2 3 4 0 118.66423945 -0.00317939 + 39 ang 2 3 12 0 122.83274714 0.00479808 + 40 ang 4 3 12 0 118.50212647 -0.00162156 + 41 ang 3 4 6 0 111.14694102 0.00165264 + 42 ang 3 4 5 0 111.75439992 0.00078744 + 43 ang 3 4 7 0 110.41290960 -0.00137635 + 44 ang 6 4 5 0 108.18828098 0.00013045 + 45 ang 6 4 7 0 107.17772559 -0.00157310 + 46 ang 5 4 7 0 107.98816634 0.00027846 + 47 ang 1 8 16 0 61.84589890 -0.07903813 + 48 ang 9 8 16 0 119.74774129 0.07687187 + 49 ang 13 14 2 0 90.99441427 -0.00644623 + 50 ang 13 14 16 0 102.63098059 -0.01006525 + 51 ang 15 16 18 0 119.49211052 -0.00670171 + 52 ang 15 16 17 0 119.52520595 -0.00739343 + 53 ang 15 16 1 0 96.79837799 0.03334479 + 54 ang 15 16 8 0 68.63693027 0.00488182 + 55 ang 15 16 2 0 105.13932389 0.06216493 + 56 ang 15 16 14 0 93.15335267 0.06808317 + 57 ang 18 16 17 0 118.88790252 -0.00951346 + 58 ang 18 16 1 0 94.61471577 0.01167361 + 59 ang 18 16 8 0 103.90661945 0.04158255 + 60 ang 18 16 2 0 108.39635811 0.00196019 + 61 ang 18 16 14 0 107.65543223 -0.00544328 + 62 ang 17 16 1 0 93.02972590 0.04784880 + 63 ang 17 16 8 0 110.63097999 0.03841855 + 64 ang 17 16 2 0 69.50698912 0.02203842 + 65 ang 17 16 14 0 83.47893666 0.02724852 + 66 ang 1 16 14 0 13.55256965 -0.00664308 + 67 ang 8 16 2 0 45.44808117 0.03555636 + 68 ang 8 16 14 0 30.20829869 0.02995357 + 69 ang 2 16 14 0 15.25122813 0.00211486 + 70 dih 8 1 2 3 187.00757535 0.05569255 + 71 dih 8 1 2 11 8.67208542 0.06638706 + 72 dih 8 1 2 14 -65.24198247 0.04950213 + 73 dih 8 1 2 16 99.12326022 0.08555608 + 74 dih 10 1 2 3 -5.31949177 -0.05698534 + 75 dih 10 1 2 11 176.34501831 -0.04629082 + 76 dih 10 1 2 14 102.43095042 -0.06317575 + 77 dih 10 1 2 16 266.79619311 -0.02712180 + 78 dih 16 1 2 3 87.88431512 -0.02986354 + 79 dih 16 1 2 11 269.54882520 -0.01916902 + 80 dih 16 1 2 14 195.63475731 -0.03605395 + 81 dih 1 2 3 4 4.34247169 0.00121922 + 82 dih 1 2 3 12 183.99441408 0.00052408 + 83 dih 11 2 3 4 182.76910739 -0.00899572 + 84 dih 11 2 3 12 2.42104978 -0.00969085 + 85 dih 14 2 3 4 252.51305710 -0.01038929 + 86 dih 14 2 3 12 72.16499948 -0.01108443 + 87 dih 16 2 3 4 60.04366504 -0.05237370 + 88 dih 16 2 3 12 239.69560742 -0.05306884 + 89 dih 2 3 4 6 57.00757352 0.00563251 + 90 dih 2 3 4 5 177.98479867 0.00748612 + 91 dih 2 3 4 7 -61.79749199 0.00742772 + 92 dih 12 3 4 6 237.34036578 0.00627884 + 93 dih 12 3 4 5 -1.68240906 0.00813245 + 94 dih 12 3 4 7 118.53530027 0.00807404 + 95 dih 2 1 8 16 251.96447068 -0.06635152 + 96 dih 10 1 8 16 83.60532503 0.04043976 + 97 dih 2 1 16 15 112.46707658 0.07087201 + 98 dih 2 1 16 18 232.93292452 0.07071727 + 99 dih 2 1 16 17 -7.75151525 0.06824357 + 100 dih 2 1 16 8 122.08183326 0.01101076 + 101 dih 2 1 16 14 37.42796802 -0.05450838 + 102 dih 8 1 16 15 -9.61475667 0.05986125 + 103 dih 8 1 16 18 110.85109127 0.05970651 + 104 dih 8 1 16 17 230.16665150 0.05723281 + 105 dih 8 1 16 2 237.91816674 -0.01101076 + 106 dih 8 1 16 14 275.34613476 -0.06551914 + 107 dih 10 1 16 15 234.10330209 0.06762170 + 108 dih 10 1 16 18 -5.43084997 0.06746697 + 109 dih 10 1 16 17 113.88471026 0.06499327 + 110 dih 10 1 16 8 243.71805876 0.00776046 + 111 dih 10 1 16 2 121.63622551 -0.00325031 + 112 dih 10 1 16 14 159.06419352 -0.05775868 + 113 dih 1 8 16 15 169.74180097 0.06641264 + 114 dih 1 8 16 18 -73.65946725 0.04418306 + 115 dih 1 8 16 17 55.02331189 0.08285518 + 116 dih 1 8 16 2 28.60813704 0.00029884 + 117 dih 1 8 16 14 27.62736310 -0.04328148 + 118 dih 9 8 16 15 -10.58729541 0.06242264 + 119 dih 9 8 16 18 106.01143637 0.04019307 + 120 dih 9 8 16 17 234.69421551 0.07886518 + 121 dih 9 8 16 1 179.67090362 -0.00399000 + 122 dih 9 8 16 2 208.27904066 -0.00369116 + 123 dih 9 8 16 14 207.29826672 -0.04727148 + 124 dih 1 2 14 13 236.63695025 -0.07296180 + 125 dih 1 2 14 16 25.54910465 -0.10592797 + 126 dih 3 2 14 13 6.38085031 -0.07400913 + 127 dih 3 2 14 16 155.29300471 -0.10697531 + 128 dih 11 2 14 13 119.53095459 -0.06137334 + 129 dih 11 2 14 16 -91.55689101 -0.09433951 + 130 dih 16 2 14 13 211.08784560 0.03296618 + 131 dih 1 2 16 15 -71.91434283 0.04936082 + 132 dih 1 2 16 18 56.94820917 0.08096989 + 133 dih 1 2 16 17 171.73288344 0.07572703 + 134 dih 1 2 16 8 -34.65659749 0.00350483 + 135 dih 1 2 16 14 -32.78040600 0.11604235 + 136 dih 3 2 16 15 167.29129308 0.04880336 + 137 dih 3 2 16 18 -63.84615492 0.08041242 + 138 dih 3 2 16 17 50.93851935 0.07516956 + 139 dih 3 2 16 1 239.20563590 -0.00055746 + 140 dih 3 2 16 8 204.54903842 0.00294737 + 141 dih 3 2 16 14 206.42522991 0.11548488 + 142 dih 11 2 16 15 41.84059491 0.02041624 + 143 dih 11 2 16 18 170.70314691 0.05202530 + 144 dih 11 2 16 17 -74.51217882 0.04678244 + 145 dih 11 2 16 1 113.75493774 -0.02894458 + 146 dih 11 2 16 8 79.09834025 -0.02543975 + 147 dih 11 2 16 14 80.97453174 0.08709776 + 148 dih 14 2 16 15 -39.13393683 -0.06668153 + 149 dih 14 2 16 18 89.72861517 -0.03507246 + 150 dih 14 2 16 17 204.51328944 -0.04031532 + 151 dih 14 2 16 1 32.78040600 -0.11604235 + 152 dih 14 2 16 8 -1.87619149 -0.11253752 + 153 dih 13 14 16 15 174.34250589 -0.02295471 + 154 dih 13 14 16 18 296.68349589 -0.00099590 + 155 dih 13 14 16 17 54.97101173 -0.00203944 + 156 dih 13 14 16 1 280.44560032 -0.13398641 + 157 dih 13 14 16 8 209.28543326 -0.11302590 + 158 dih 13 14 16 2 31.94320091 0.03438390 + 159 dih 2 14 16 15 142.39930499 -0.05733861 + 160 dih 2 14 16 18 264.74029498 -0.03537980 + 161 dih 2 14 16 17 23.02781082 -0.03642334 + 162 dih 2 14 16 1 248.50239942 -0.16837031 + 163 dih 2 14 16 8 177.34223235 -0.14740981 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 78 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48503516 Hartree +energy change -0.00007006 0.00018000 T +constrained gradient max 0.00214158 0.00100000 F +constrained gradient rms 0.00061516 0.00066667 T +gradient max 0.00214158 +gradient rms 0.00061516 +cart. step max 0.06544790 0.01000000 F +cart. step rms 0.01912826 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.68325045 -0.67858869 0.06326746 + 2 C 1.55940795 -0.96111198 0.78618355 + 3 C 0.90565867 -0.08393105 1.75422413 + 4 C 1.45780656 1.37746929 1.94244159 + 5 F 0.72695952 2.07567938 2.82837940 + 6 F 1.45952303 2.06230205 0.75456772 + 7 F 2.75821644 1.34501513 2.39552186 + 8 C 3.14661157 -1.56584551 -0.94840539 + 9 N 3.50380075 -2.27828723 -1.79705865 + 10 H 3.15965350 0.29659800 0.09853925 + 11 H 1.07880556 -1.93082784 0.68604163 + 12 O -0.05656789 -0.43485635 2.42141307 + 13 I -2.34450505 1.17204122 -0.31515779 + 14 I -1.09929810 -0.81339568 -1.71906853 + 15 H 5.04064762 -2.25855148 0.97116966 + 16 C 4.71458574 -1.43663500 1.59693680 + 17 H 4.06816380 -1.63263649 2.44360324 + 18 H 5.22618042 -0.48279953 1.53684354 + +Total System Charge 0.00000 + + *** GOStep79 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002012 0.000228 -0.002269 + 2 C -0.001075 0.000879 0.001663 + 3 C 0.000028 -0.000862 -0.000835 + 4 C -0.000129 -0.000232 0.000316 + 5 F 0.000110 -0.000010 -0.000043 + 6 F -0.000263 -0.000005 -0.000046 + 7 F -0.000085 0.000157 -0.000037 + 8 C 0.000834 -0.000048 0.000716 + 9 N -0.000322 0.000544 0.000838 + 10 H -0.000038 -0.000041 -0.000015 + 11 H -0.000059 -0.000012 -0.000006 + 12 O 0.000427 0.000007 -0.000259 + 13 I -0.001383 0.000468 -0.000717 + 14 I 0.000755 -0.000245 0.001348 + 15 H 0.000273 -0.000096 0.000206 + 16 C -0.001012 -0.000705 -0.000901 + 17 H -0.000103 -0.000016 -0.000078 + 18 H 0.000030 -0.000010 0.000119 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.27726E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27726 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36581442 0.01290890 + 2 bnd 2 3 0 0 1.46080016 -0.01025005 + 3 bnd 3 4 0 0 1.57352600 -0.00194191 + 4 bnd 4 6 0 0 1.37114667 0.00135952 + 5 bnd 4 5 0 0 1.34406864 0.00031097 + 6 bnd 4 7 0 0 1.37746175 0.00290653 + 7 bnd 1 8 0 0 1.42316906 0.00652531 + 8 bnd 8 9 0 0 1.16420345 0.00234967 + 9 bnd 1 10 0 0 1.08590655 -0.00099087 + 10 bnd 2 11 0 0 1.08690198 -0.00044046 + 11 bnd 3 12 0 0 1.22236230 0.00453458 + 12 bnd 13 14 0 0 2.73193436 -0.00207830 + 13 bnd 15 16 0 0 1.08325784 0.00056743 + 14 bnd 16 18 0 0 1.08403987 0.00017029 + 15 bnd 16 17 0 0 1.08310756 0.00001790 + 16 bnd 1 16 0 0 2.65576711 -0.38965000 + 17 bnd 8 16 0 0 2.99232438 -0.19000253 + 18 bnd 2 14 0 0 3.65606700 -0.11237155 + 19 bnd 2 16 0 0 3.29220137 -0.28978479 + 20 bnd 14 16 0 0 6.72202082 -0.39691582 + 21 bnd 13 16 0 0 7.76479621 -0.40571103 + 22 ang 2 1 8 0 121.01050901 -0.01032307 + 23 ang 2 1 10 0 121.97578411 -0.00736886 + 24 ang 2 1 16 0 105.34713932 0.02951849 + 25 ang 8 1 10 0 116.11169727 0.00002161 + 26 ang 8 1 16 0 89.05626803 0.06243499 + 27 ang 10 1 16 0 84.37660073 0.01169395 + 28 ang 1 2 3 0 126.49712863 0.00331766 + 29 ang 1 2 11 0 119.97510446 -0.00705656 + 30 ang 1 2 14 0 103.13960015 0.02023289 + 31 ang 1 2 16 0 51.07033521 -0.04845513 + 32 ang 3 2 11 0 113.50990694 0.00355420 + 33 ang 3 2 14 0 95.99159380 -0.01797291 + 34 ang 3 2 16 0 110.63664761 0.00743352 + 35 ang 11 2 14 0 69.59588497 0.00541320 + 36 ang 11 2 16 0 108.51760889 0.02916100 + 37 ang 14 2 16 0 150.63591103 -0.00227537 + 38 ang 2 3 4 0 118.68020239 -0.00260645 + 39 ang 2 3 12 0 122.79263604 0.00421718 + 40 ang 4 3 12 0 118.52647467 -0.00163943 + 41 ang 3 4 6 0 111.14208434 0.00036370 + 42 ang 3 4 5 0 111.74637907 0.00140968 + 43 ang 3 4 7 0 110.40980244 0.00006501 + 44 ang 6 4 5 0 108.19584217 -0.00063959 + 45 ang 6 4 7 0 107.19019878 -0.00122736 + 46 ang 5 4 7 0 107.98518080 -0.00010246 + 47 ang 1 8 16 0 62.54908461 -0.08277351 + 48 ang 9 8 16 0 119.05992228 0.08038693 + 49 ang 13 14 2 0 90.49775449 -0.00501591 + 50 ang 13 14 16 0 102.01084607 -0.00688196 + 51 ang 15 16 18 0 119.57328569 -0.00707653 + 52 ang 15 16 17 0 119.59765678 -0.00752074 + 53 ang 15 16 1 0 96.49999558 0.03399986 + 54 ang 15 16 8 0 68.50500626 0.00563146 + 55 ang 15 16 2 0 104.82133281 0.06241720 + 56 ang 15 16 14 0 92.62024761 0.06677161 + 57 ang 18 16 17 0 118.96138487 -0.00959346 + 58 ang 18 16 1 0 94.46257552 0.01255613 + 59 ang 18 16 8 0 103.77636246 0.04141930 + 60 ang 18 16 2 0 108.15261208 0.00333437 + 61 ang 18 16 14 0 107.41254816 -0.00437736 + 62 ang 17 16 1 0 92.66977060 0.04860673 + 63 ang 17 16 8 0 110.14430585 0.03995224 + 64 ang 17 16 2 0 69.30838426 0.02265602 + 65 ang 17 16 14 0 83.46577911 0.02985187 + 66 ang 1 16 14 0 13.37319042 -0.00713965 + 67 ang 8 16 2 0 45.13560538 0.03615065 + 68 ang 8 16 14 0 29.67815085 0.02849938 + 69 ang 2 16 14 0 15.46814480 0.00420970 + 70 dih 8 1 2 3 186.38815329 0.06343393 + 71 dih 8 1 2 11 8.02980961 0.07338603 + 72 dih 8 1 2 14 -65.79027821 0.05849440 + 73 dih 8 1 2 16 98.34012200 0.09185519 + 74 dih 10 1 2 3 -4.90677900 -0.05929785 + 75 dih 10 1 2 11 176.73487732 -0.04934574 + 76 dih 10 1 2 14 102.91478950 -0.06423738 + 77 dih 10 1 2 16 267.04518972 -0.03087659 + 78 dih 16 1 2 3 88.04803128 -0.02842126 + 79 dih 16 1 2 11 269.68968761 -0.01846916 + 80 dih 16 1 2 14 195.86959979 -0.03336079 + 81 dih 1 2 3 4 4.60528158 0.00543900 + 82 dih 1 2 3 12 184.29905949 -0.00145260 + 83 dih 11 2 3 4 183.05450139 -0.00407030 + 84 dih 11 2 3 12 2.74827929 -0.01096190 + 85 dih 14 2 3 4 253.38281773 -0.00721664 + 86 dih 14 2 3 12 73.07659564 -0.01410824 + 87 dih 16 2 3 4 60.78357881 -0.05015114 + 88 dih 16 2 3 12 240.47735672 -0.05704274 + 89 dih 2 3 4 6 56.81699832 0.00724299 + 90 dih 2 3 4 5 177.79496810 0.00764638 + 91 dih 2 3 4 7 -61.99852248 0.00850023 + 92 dih 12 3 4 6 237.10998977 0.01382061 + 93 dih 12 3 4 5 -1.91204044 0.01422400 + 94 dih 12 3 4 7 118.29446898 0.01507785 + 95 dih 2 1 8 16 252.60588179 -0.07245221 + 96 dih 10 1 8 16 83.26854450 0.04382599 + 97 dih 2 1 16 15 112.49078391 0.06983427 + 98 dih 2 1 16 18 232.96376411 0.06952820 + 99 dih 2 1 16 17 -7.70489130 0.06716032 + 100 dih 2 1 16 8 121.99180764 0.01190132 + 101 dih 2 1 16 14 38.76965699 -0.04800522 + 102 dih 8 1 16 15 -9.50102374 0.05793295 + 103 dih 8 1 16 18 110.97195647 0.05762688 + 104 dih 8 1 16 17 230.30330106 0.05525899 + 105 dih 8 1 16 2 238.00819236 -0.01190132 + 106 dih 8 1 16 14 276.77784935 -0.05990655 + 107 dih 10 1 16 15 234.14389638 0.06658932 + 108 dih 10 1 16 18 -5.38312342 0.06628326 + 109 dih 10 1 16 17 113.94822117 0.06391537 + 110 dih 10 1 16 8 243.64492011 0.00865638 + 111 dih 10 1 16 2 121.65311247 -0.00324495 + 112 dih 10 1 16 14 160.42276946 -0.05125017 + 113 dih 1 8 16 15 169.84781401 0.06444614 + 114 dih 1 8 16 18 -73.43530261 0.04186619 + 115 dih 1 8 16 17 54.95301340 0.08119735 + 116 dih 1 8 16 2 28.60203394 0.00000634 + 117 dih 1 8 16 14 27.63731122 -0.04276170 + 118 dih 9 8 16 15 -10.46557299 0.06518069 + 119 dih 9 8 16 18 106.25131039 0.04260074 + 120 dih 9 8 16 17 234.63962640 0.08193189 + 121 dih 9 8 16 1 179.68661300 0.00073455 + 122 dih 9 8 16 2 208.28864694 0.00074089 + 123 dih 9 8 16 14 207.32392422 -0.04202715 + 124 dih 1 2 14 13 239.46540213 -0.06644384 + 125 dih 1 2 14 16 25.70943574 -0.10759572 + 126 dih 3 2 14 13 9.15502297 -0.06497851 + 127 dih 3 2 14 16 155.39905659 -0.10613039 + 128 dih 11 2 14 13 122.04160920 -0.05359431 + 129 dih 11 2 14 16 -91.71435718 -0.09474620 + 130 dih 16 2 14 13 213.75596638 0.04115188 + 131 dih 1 2 16 15 -71.73125772 0.04808322 + 132 dih 1 2 16 18 56.87894228 0.08012457 + 133 dih 1 2 16 17 171.76927574 0.07464818 + 134 dih 1 2 16 8 -34.68284779 0.00404838 + 135 dih 1 2 16 14 -32.89165443 0.11583411 + 136 dih 3 2 16 15 167.41809069 0.04732556 + 137 dih 3 2 16 18 -63.97170931 0.07936690 + 138 dih 3 2 16 17 50.91862415 0.07389051 + 139 dih 3 2 16 1 239.14934842 -0.00075767 + 140 dih 3 2 16 8 204.46650063 0.00329071 + 141 dih 3 2 16 14 206.25769398 0.11507644 + 142 dih 11 2 16 15 42.27138163 0.01777212 + 143 dih 11 2 16 18 170.88158163 0.04981347 + 144 dih 11 2 16 17 -74.22808491 0.04433708 + 145 dih 11 2 16 1 114.00263935 -0.03031110 + 146 dih 11 2 16 8 79.31979156 -0.02626273 + 147 dih 11 2 16 14 81.11098492 0.08552301 + 148 dih 14 2 16 15 -38.83960329 -0.06775089 + 149 dih 14 2 16 18 89.77059671 -0.03570954 + 150 dih 14 2 16 17 204.66093017 -0.04118593 + 151 dih 14 2 16 1 32.89165443 -0.11583411 + 152 dih 14 2 16 8 -1.79119335 -0.11178573 + 153 dih 13 14 16 15 177.24942312 -0.01541943 + 154 dih 13 14 16 18 299.39910053 0.00580926 + 155 dih 13 14 16 17 57.75004224 0.00558220 + 156 dih 13 14 16 1 284.55410549 -0.11905700 + 157 dih 13 14 16 8 212.05134147 -0.10310058 + 158 dih 13 14 16 2 34.61588599 0.04290869 + 159 dih 2 14 16 15 142.63353713 -0.05832812 + 160 dih 2 14 16 18 264.78321455 -0.03709943 + 161 dih 2 14 16 17 23.13415626 -0.03732649 + 162 dih 2 14 16 1 249.93821951 -0.16196569 + 163 dih 2 14 16 8 177.43545548 -0.14600927 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 79 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48509395 Hartree +energy change -0.00005879 0.00018000 T +constrained gradient max 0.00227598 0.00100000 F +constrained gradient rms 0.00069117 0.00066667 F +gradient max 0.00227598 +gradient rms 0.00069117 +cart. step max 0.07532834 0.01000000 F +cart. step rms 0.01916141 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.66153534 -0.67746550 0.05866680 + 2 C 1.55125947 -0.96888174 0.79466057 + 3 C 0.90388331 -0.09488667 1.77086678 + 4 C 1.44567042 1.37213990 1.94695043 + 5 F 0.71899458 2.06697726 2.83903241 + 6 F 1.42897471 2.05269814 0.75697274 + 7 F 2.75111012 1.35117943 2.38552141 + 8 C 3.13134434 -1.56732452 -0.94763874 + 9 N 3.49526920 -2.28045545 -1.79380122 + 10 H 3.13406849 0.29976755 0.09143394 + 11 H 1.07721468 -1.94256312 0.70207602 + 12 O -0.04148311 -0.45455195 2.45655413 + 13 I -2.26917670 1.23377943 -0.36721512 + 14 I -1.10207435 -0.83135840 -1.72219306 + 15 H 5.05606082 -2.24721736 0.95972078 + 16 C 4.72998175 -1.43189696 1.59391940 + 17 H 4.08586448 -1.63610445 2.44041192 + 18 H 5.23040301 -0.47219734 1.53350337 + +Total System Charge 0.00000 + + *** GOStep80 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000808 0.000499 -0.001578 + 2 C 0.000193 0.000845 0.001259 + 3 C 0.000032 -0.000910 -0.001011 + 4 C -0.000055 -0.000088 0.000329 + 5 F 0.000057 -0.000098 0.000098 + 6 F -0.000309 -0.000115 -0.000188 + 7 F -0.000156 0.000102 -0.000167 + 8 C 0.000102 0.001142 0.002896 + 9 N 0.000596 -0.001033 -0.001232 + 10 H -0.000095 0.000009 0.000079 + 11 H -0.000045 -0.000001 -0.000097 + 12 O 0.000648 -0.000020 -0.000141 + 13 I -0.001278 0.000534 -0.000823 + 14 I 0.000779 -0.000110 0.001394 + 15 H 0.000209 -0.000094 0.000222 + 16 C -0.001492 -0.000636 -0.001170 + 17 H -0.000009 -0.000014 -0.000041 + 18 H 0.000018 -0.000012 0.000170 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.28205E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28205 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36356986 0.01373185 + 2 bnd 2 3 0 0 1.46148617 -0.01025100 + 3 bnd 3 4 0 0 1.57375528 -0.00245436 + 4 bnd 4 6 0 0 1.37094317 0.00153229 + 5 bnd 4 5 0 0 1.34412313 0.00035056 + 6 bnd 4 7 0 0 1.37730049 0.00289843 + 7 bnd 1 8 0 0 1.42310239 0.00541373 + 8 bnd 8 9 0 0 1.16489826 0.00464692 + 9 bnd 1 10 0 0 1.08597684 -0.00098452 + 10 bnd 2 11 0 0 1.08689733 -0.00041020 + 11 bnd 3 12 0 0 1.22198360 0.00437972 + 12 bnd 13 14 0 0 2.73182858 -0.00129006 + 13 bnd 15 16 0 0 1.08318180 0.00065538 + 14 bnd 16 18 0 0 1.08401794 0.00020233 + 15 bnd 16 17 0 0 1.08311465 0.00003125 + 16 bnd 1 16 0 0 2.68414565 -0.39652804 + 17 bnd 8 16 0 0 3.00557814 -0.19679249 + 18 bnd 2 14 0 0 3.65973294 -0.11520264 + 19 bnd 2 16 0 0 3.31020740 -0.29966049 + 20 bnd 14 16 0 0 6.73573505 -0.39526073 + 21 bnd 13 16 0 0 7.74209908 -0.39588720 + 22 ang 2 1 8 0 121.12069721 -0.01035449 + 23 ang 2 1 10 0 122.02738236 -0.00748643 + 24 ang 2 1 16 0 104.99146400 0.02749460 + 25 ang 8 1 10 0 116.12751225 0.00053448 + 26 ang 8 1 16 0 88.52718699 0.06233665 + 27 ang 10 1 16 0 84.28121664 0.01185378 + 28 ang 1 2 3 0 126.39869514 0.00250534 + 29 ang 1 2 11 0 120.03996964 -0.00600104 + 30 ang 1 2 14 0 102.18699598 0.02946354 + 31 ang 1 2 16 0 51.56103776 -0.04749401 + 32 ang 3 2 11 0 113.54256176 0.00329631 + 33 ang 3 2 14 0 96.64647822 -0.02610227 + 34 ang 3 2 16 0 110.34859330 0.00560367 + 35 ang 11 2 14 0 70.05448391 0.00503883 + 36 ang 11 2 16 0 108.30548430 0.02974020 + 37 ang 14 2 16 0 150.17128400 0.00869101 + 38 ang 2 3 4 0 118.66602403 -0.00338607 + 39 ang 2 3 12 0 122.78439064 0.00459121 + 40 ang 4 3 12 0 118.54957630 -0.00124987 + 41 ang 3 4 6 0 111.18861731 -0.00117267 + 42 ang 3 4 5 0 111.71717985 0.00143140 + 43 ang 3 4 7 0 110.34936466 0.00060864 + 44 ang 6 4 5 0 108.23284176 -0.00017797 + 45 ang 6 4 7 0 107.18709103 -0.00098449 + 46 ang 5 4 7 0 107.99619585 0.00021906 + 47 ang 1 8 16 0 63.22209884 -0.08309800 + 48 ang 9 8 16 0 118.40209827 0.08044830 + 49 ang 13 14 2 0 89.83057071 0.00218031 + 50 ang 13 14 16 0 101.13481031 -0.00500345 + 51 ang 15 16 18 0 119.65552697 -0.00726223 + 52 ang 15 16 17 0 119.64974465 -0.00778514 + 53 ang 15 16 1 0 96.23818256 0.03526767 + 54 ang 15 16 8 0 68.35218638 0.00751432 + 55 ang 15 16 2 0 104.65487604 0.06098527 + 56 ang 15 16 14 0 92.26436830 0.07025285 + 57 ang 18 16 17 0 119.01266326 -0.00978937 + 58 ang 18 16 1 0 94.30296920 0.01286981 + 59 ang 18 16 8 0 103.78633005 0.03856350 + 60 ang 18 16 2 0 107.81882998 0.00649284 + 61 ang 18 16 14 0 107.05747863 -0.00134249 + 62 ang 17 16 1 0 92.39163428 0.04956396 + 63 ang 17 16 8 0 109.63775191 0.04354180 + 64 ang 17 16 2 0 69.14571461 0.02338855 + 65 ang 17 16 14 0 83.49251603 0.02563499 + 66 ang 1 16 14 0 13.12453723 -0.00321114 + 67 ang 8 16 2 0 44.87594836 0.03732017 + 68 ang 8 16 14 0 29.21164393 0.03542306 + 69 ang 2 16 14 0 15.67959462 -0.00145889 + 70 dih 8 1 2 3 185.57907574 0.06066160 + 71 dih 8 1 2 11 7.26146504 0.07140950 + 72 dih 8 1 2 14 -66.58265234 0.05212555 + 73 dih 8 1 2 16 97.50377231 0.09040970 + 74 dih 10 1 2 3 -4.55174899 -0.05949207 + 75 dih 10 1 2 11 177.13064030 -0.04874417 + 76 dih 10 1 2 14 103.28652293 -0.06802813 + 77 dih 10 1 2 16 267.37294758 -0.02974398 + 78 dih 16 1 2 3 88.07530343 -0.02974810 + 79 dih 16 1 2 11 269.75769272 -0.01900020 + 80 dih 16 1 2 14 195.91357535 -0.03828415 + 81 dih 1 2 3 4 4.77392805 0.01019803 + 82 dih 1 2 3 12 184.73883622 -0.00053744 + 83 dih 11 2 3 4 183.18531568 -0.00004464 + 84 dih 11 2 3 12 3.15022386 -0.01078011 + 85 dih 14 2 3 4 254.28962078 -0.00739045 + 86 dih 14 2 3 12 74.25452896 -0.01812592 + 87 dih 16 2 3 4 61.38284794 -0.04533044 + 88 dih 16 2 3 12 241.34775611 -0.05606591 + 89 dih 2 3 4 6 56.55366676 0.01290270 + 90 dih 2 3 4 5 177.59125585 0.01284433 + 91 dih 2 3 4 7 -62.24856146 0.01448924 + 92 dih 12 3 4 6 236.58725289 0.02315847 + 93 dih 12 3 4 5 -2.37515802 0.02310011 + 94 dih 12 3 4 7 117.78502468 0.02474502 + 95 dih 2 1 8 16 253.33714823 -0.06999565 + 96 dih 10 1 8 16 82.89807841 0.04391077 + 97 dih 2 1 16 15 112.80380818 0.06261897 + 98 dih 2 1 16 18 233.29215476 0.06235753 + 99 dih 2 1 16 17 -7.37117411 0.05994298 + 100 dih 2 1 16 8 121.89371115 0.01156414 + 101 dih 2 1 16 14 39.88818058 -0.06708236 + 102 dih 8 1 16 15 -9.08990297 0.05105483 + 103 dih 8 1 16 18 111.39844361 0.05079339 + 104 dih 8 1 16 17 230.73511474 0.04837884 + 105 dih 8 1 16 2 238.10628885 -0.01156414 + 106 dih 8 1 16 14 277.99446943 -0.07864650 + 107 dih 10 1 16 15 234.46793898 0.05919467 + 108 dih 10 1 16 18 -5.04371444 0.05893323 + 109 dih 10 1 16 17 114.29295669 0.05651868 + 110 dih 10 1 16 8 243.55784195 0.00813984 + 111 dih 10 1 16 2 121.66413080 -0.00342430 + 112 dih 10 1 16 14 161.55231139 -0.07050666 + 113 dih 1 8 16 15 170.27229792 0.05729401 + 114 dih 1 8 16 18 -72.93686605 0.03552956 + 115 dih 1 8 16 17 55.21767397 0.07469308 + 116 dih 1 8 16 2 28.60773097 0.00081471 + 117 dih 1 8 16 14 27.43532405 -0.04176858 + 118 dih 9 8 16 15 -10.20045059 0.05770797 + 119 dih 9 8 16 18 106.59038544 0.03594352 + 120 dih 9 8 16 17 234.74492547 0.07510704 + 121 dih 9 8 16 1 179.52725149 0.00041396 + 122 dih 9 8 16 2 208.13498247 0.00122867 + 123 dih 9 8 16 14 206.96257555 -0.04135463 + 124 dih 1 2 14 13 242.28139414 -0.07222573 + 125 dih 1 2 14 16 25.57950124 -0.10123772 + 126 dih 3 2 14 13 11.80199988 -0.07265641 + 127 dih 3 2 14 16 155.10010698 -0.10166841 + 128 dih 11 2 14 13 124.47718059 -0.05766317 + 129 dih 11 2 14 16 -92.22471232 -0.08667516 + 130 dih 16 2 14 13 216.70189291 0.02901200 + 131 dih 1 2 16 15 -71.29704671 0.04065554 + 132 dih 1 2 16 18 57.11015868 0.07324776 + 133 dih 1 2 16 17 172.11581394 0.06704768 + 134 dih 1 2 16 8 -34.72003802 0.00416732 + 135 dih 1 2 16 14 -32.60254567 0.11107353 + 136 dih 3 2 16 15 167.79538544 0.03968597 + 137 dih 3 2 16 18 -63.79740917 0.07227819 + 138 dih 3 2 16 17 51.20824610 0.06607811 + 139 dih 3 2 16 1 239.09243215 -0.00096957 + 140 dih 3 2 16 8 204.37239414 0.00319775 + 141 dih 3 2 16 14 206.48988648 0.11010396 + 142 dih 11 2 16 15 42.94620151 0.01127905 + 143 dih 11 2 16 18 171.35340689 0.04387127 + 144 dih 11 2 16 17 -73.64093784 0.03767119 + 145 dih 11 2 16 1 114.24324822 -0.02937649 + 146 dih 11 2 16 8 79.52321020 -0.02520917 + 147 dih 11 2 16 14 81.64070255 0.08169704 + 148 dih 14 2 16 15 -38.69450104 -0.07041799 + 149 dih 14 2 16 18 89.71270435 -0.03782577 + 150 dih 14 2 16 17 204.71835961 -0.04402585 + 151 dih 14 2 16 1 32.60254567 -0.11107353 + 152 dih 14 2 16 8 -2.11749235 -0.10690621 + 153 dih 13 14 16 15 180.27498423 -0.03091037 + 154 dih 13 14 16 18 302.28636176 -0.00753939 + 155 dih 13 14 16 17 60.68543589 -0.00934133 + 156 dih 13 14 16 1 288.29365257 -0.14549119 + 157 dih 13 14 16 8 214.46345937 -0.11085063 + 158 dih 13 14 16 2 37.52556113 0.03025740 + 159 dih 2 14 16 15 142.74942310 -0.06116778 + 160 dih 2 14 16 18 264.76080062 -0.03779679 + 161 dih 2 14 16 17 23.15987476 -0.03959873 + 162 dih 2 14 16 1 250.76809143 -0.17574859 + 163 dih 2 14 16 8 176.93789824 -0.14110803 + +---------------------------------------------------------------------- +Geometry Convergence after Step 80 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48516070 Hartree +energy change -0.00006675 0.00018000 T +constrained gradient max 0.00287760 0.00100000 F +constrained gradient rms 0.00074915 0.00066667 F +gradient max 0.00287760 +gradient rms 0.00074915 +cart. step max 0.06424470 0.01000000 F +cart. step rms 0.01557888 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.65230286 -0.68524697 0.06306791 + 2 C 1.54610372 -0.97785596 0.80690726 + 3 C 0.90231165 -0.10279112 1.78389128 + 4 C 1.44262900 1.36567187 1.95399135 + 5 F 0.71543487 2.06317446 2.84362254 + 6 F 1.42672062 2.04284413 0.76216252 + 7 F 2.74799075 1.34656056 2.39329627 + 8 C 3.11571013 -1.57516535 -0.94617437 + 9 N 3.47453991 -2.28825028 -1.79405391 + 10 H 3.11935458 0.29482369 0.08725177 + 11 H 1.07498410 -1.95345786 0.72035487 + 12 O -0.03643917 -0.46350838 2.47840611 + 13 I -2.20493200 1.26815632 -0.40470194 + 14 I -1.08329397 -0.84144747 -1.72878100 + 15 H 5.06607657 -2.22021083 0.94055234 + 16 C 4.72688604 -1.41558593 1.58144378 + 17 H 4.09087388 -1.63863602 2.42930807 + 18 H 5.21164701 -0.44743660 1.52889770 + +Total System Charge 0.00000 + + *** GOStep81 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001753 0.000654 -0.002116 + 2 C -0.000845 0.000472 0.001885 + 3 C -0.000187 -0.000901 -0.001451 + 4 C -0.000072 -0.000033 0.000285 + 5 F 0.000079 -0.000096 0.000130 + 6 F -0.000301 -0.000146 -0.000128 + 7 F -0.000156 0.000153 -0.000149 + 8 C 0.000466 0.000393 0.001814 + 9 N 0.000194 -0.000172 -0.000227 + 10 H -0.000091 0.000016 0.000007 + 11 H -0.000039 0.000033 -0.000078 + 12 O 0.000719 -0.000090 0.000092 + 13 I -0.001165 0.000532 -0.000860 + 14 I 0.000759 -0.000020 0.001489 + 15 H 0.000173 -0.000066 0.000264 + 16 C -0.001294 -0.000709 -0.001076 + 17 H -0.000005 -0.000007 -0.000049 + 18 H 0.000012 -0.000013 0.000169 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28759E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28759 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36476868 0.01353823 + 2 bnd 2 3 0 0 1.46106278 -0.01006215 + 3 bnd 3 4 0 0 1.57393152 -0.00254889 + 4 bnd 4 6 0 0 1.37086516 0.00176291 + 5 bnd 4 5 0 0 1.34415953 0.00030599 + 6 bnd 4 7 0 0 1.37743361 0.00281759 + 7 bnd 1 8 0 0 1.42312016 0.00475400 + 8 bnd 8 9 0 0 1.16453795 0.00588323 + 9 bnd 1 10 0 0 1.08593769 -0.00103116 + 10 bnd 2 11 0 0 1.08685053 -0.00035485 + 11 bnd 3 12 0 0 1.22217875 0.00452826 + 12 bnd 13 14 0 0 2.73160858 -0.00125069 + 13 bnd 15 16 0 0 1.08314970 0.00075389 + 14 bnd 16 18 0 0 1.08400526 0.00020283 + 15 bnd 16 17 0 0 1.08311434 0.00001913 + 16 bnd 1 16 0 0 2.67259343 -0.40441539 + 17 bnd 8 16 0 0 3.00170067 -0.20056746 + 18 bnd 2 14 0 0 3.65541440 -0.11393241 + 19 bnd 2 16 0 0 3.30286096 -0.30518459 + 20 bnd 14 16 0 0 6.71158810 -0.38887531 + 21 bnd 13 16 0 0 7.69398133 -0.35224936 + 22 ang 2 1 8 0 121.09001950 -0.01046809 + 23 ang 2 1 10 0 122.00328019 -0.00766937 + 24 ang 2 1 16 0 105.12583553 0.02840207 + 25 ang 8 1 10 0 116.11091612 0.00072777 + 26 ang 8 1 16 0 88.81119501 0.06377873 + 27 ang 10 1 16 0 84.26783263 0.01009525 + 28 ang 1 2 3 0 126.38374959 0.00199761 + 29 ang 1 2 11 0 120.02637017 -0.00572874 + 30 ang 1 2 14 0 101.35907233 0.03940872 + 31 ang 1 2 16 0 51.36520491 -0.04864810 + 32 ang 3 2 11 0 113.56988790 0.00353084 + 33 ang 3 2 14 0 97.15455196 -0.03204918 + 34 ang 3 2 16 0 110.29863019 0.00474074 + 35 ang 11 2 14 0 70.51571584 0.00060285 + 36 ang 11 2 16 0 108.49130006 0.03158085 + 37 ang 14 2 16 0 149.35543172 0.01689018 + 38 ang 2 3 4 0 118.67174817 -0.00364795 + 39 ang 2 3 12 0 122.79701419 0.00483254 + 40 ang 4 3 12 0 118.53089572 -0.00123736 + 41 ang 3 4 6 0 111.28028998 -0.00101419 + 42 ang 3 4 5 0 111.71240774 0.00144592 + 43 ang 3 4 7 0 110.29491280 0.00039549 + 44 ang 6 4 5 0 108.22823976 -0.00046247 + 45 ang 6 4 7 0 107.16524675 -0.00086888 + 46 ang 5 4 7 0 107.98764168 0.00043272 + 47 ang 1 8 16 0 62.89437739 -0.08478877 + 48 ang 9 8 16 0 118.70196076 0.08223562 + 49 ang 13 14 2 0 89.30882179 0.01529538 + 50 ang 13 14 16 0 100.51310072 0.00405925 + 51 ang 15 16 18 0 119.65262911 -0.00777536 + 52 ang 15 16 17 0 119.60934502 -0.00771537 + 53 ang 15 16 1 0 96.31100851 0.03515533 + 54 ang 15 16 8 0 68.30606102 0.00823467 + 55 ang 15 16 2 0 105.14566962 0.05832253 + 56 ang 15 16 14 0 92.45370417 0.07063093 + 57 ang 18 16 17 0 118.97745194 -0.00981688 + 58 ang 18 16 1 0 94.33161040 0.01374368 + 59 ang 18 16 8 0 104.28211001 0.03584803 + 60 ang 18 16 2 0 107.51358697 0.00962855 + 61 ang 18 16 14 0 106.66790052 0.00253455 + 62 ang 17 16 1 0 92.59020002 0.05066805 + 63 ang 17 16 8 0 109.45303718 0.04730772 + 64 ang 17 16 2 0 69.22865155 0.02501470 + 65 ang 17 16 14 0 83.99365120 0.02320783 + 66 ang 1 16 14 0 12.69008837 0.00036199 + 67 ang 8 16 2 0 44.98134872 0.03784041 + 68 ang 8 16 14 0 28.90399558 0.04041263 + 69 ang 2 16 14 0 16.11761574 -0.00567817 + 70 dih 8 1 2 3 185.78938371 0.06123011 + 71 dih 8 1 2 11 7.52506307 0.07202339 + 72 dih 8 1 2 14 -66.40327732 0.05294814 + 73 dih 8 1 2 16 97.92618992 0.09272155 + 74 dih 10 1 2 3 -4.82616897 -0.05962155 + 75 dih 10 1 2 11 176.90951039 -0.04882827 + 76 dih 10 1 2 14 102.98116999 -0.06790352 + 77 dih 10 1 2 16 267.31063723 -0.02813011 + 78 dih 16 1 2 3 87.86319379 -0.03149144 + 79 dih 16 1 2 11 269.59887315 -0.02069817 + 80 dih 16 1 2 14 195.67053276 -0.03977341 + 81 dih 1 2 3 4 4.68205079 0.00694238 + 82 dih 1 2 3 12 184.89809214 -0.00572089 + 83 dih 11 2 3 4 183.04255448 -0.00334176 + 84 dih 11 2 3 12 3.25859583 -0.01600503 + 85 dih 14 2 3 4 254.86261024 -0.01844006 + 86 dih 14 2 3 12 75.07865159 -0.03110332 + 87 dih 16 2 3 4 61.01628804 -0.05054924 + 88 dih 16 2 3 12 241.23232939 -0.06321251 + 89 dih 2 3 4 6 56.22446021 0.01366441 + 90 dih 2 3 4 5 177.31692631 0.01336278 + 91 dih 2 3 4 7 -62.57361629 0.01514294 + 92 dih 12 3 4 6 236.01775462 0.02576424 + 93 dih 12 3 4 5 -2.88977929 0.02546261 + 94 dih 12 3 4 7 117.21967812 0.02724276 + 95 dih 2 1 8 16 253.00659955 -0.07195478 + 96 dih 10 1 8 16 83.02564731 0.04264361 + 97 dih 2 1 16 15 113.87537510 0.05593202 + 98 dih 2 1 16 18 234.37679744 0.05526518 + 99 dih 2 1 16 17 -6.29729971 0.05305111 + 100 dih 2 1 16 8 121.96642571 0.01200004 + 101 dih 2 1 16 14 41.03726375 -0.07882236 + 102 dih 8 1 16 15 -8.09105061 0.04393199 + 103 dih 8 1 16 18 112.41037173 0.04326514 + 104 dih 8 1 16 17 231.73627458 0.04105107 + 105 dih 8 1 16 2 238.03357429 -0.01200004 + 106 dih 8 1 16 14 279.07083804 -0.09082239 + 107 dih 10 1 16 15 235.51757726 0.05191659 + 108 dih 10 1 16 18 -3.98100040 0.05124974 + 109 dih 10 1 16 17 115.34490245 0.04903568 + 110 dih 10 1 16 8 243.60862787 0.00798460 + 111 dih 10 1 16 2 121.64220216 -0.00401543 + 112 dih 10 1 16 14 162.67946591 -0.08283779 + 113 dih 1 8 16 15 171.34077149 0.04968027 + 114 dih 1 8 16 18 -72.03338694 0.02833532 + 115 dih 1 8 16 17 56.28955000 0.06773420 + 116 dih 1 8 16 2 28.60256195 0.00069232 + 117 dih 1 8 16 14 26.66747038 -0.03949496 + 118 dih 9 8 16 15 -9.14576410 0.05210391 + 119 dih 9 8 16 18 107.48007746 0.03075896 + 120 dih 9 8 16 17 235.80301441 0.07015784 + 121 dih 9 8 16 1 179.51346440 0.00242364 + 122 dih 9 8 16 2 208.11602636 0.00311596 + 123 dih 9 8 16 14 206.18093478 -0.03707132 + 124 dih 1 2 14 13 243.73632272 -0.10712484 + 125 dih 1 2 14 16 24.45267426 -0.09231057 + 126 dih 3 2 14 13 13.15680495 -0.10778495 + 127 dih 3 2 14 16 153.87315649 -0.09297067 + 128 dih 11 2 14 13 125.68106634 -0.08891452 + 129 dih 11 2 14 16 -93.60258213 -0.07410024 + 130 dih 16 2 14 13 219.28364847 -0.01481428 + 131 dih 1 2 16 15 -70.32081735 0.03442040 + 132 dih 1 2 16 18 58.20532059 0.06639780 + 133 dih 1 2 16 17 173.26989588 0.05988897 + 134 dih 1 2 16 8 -34.67178336 0.00439660 + 135 dih 1 2 16 14 -31.30131601 0.10165202 + 136 dih 3 2 16 15 168.74655309 0.03345263 + 137 dih 3 2 16 18 -62.72730898 0.06543004 + 138 dih 3 2 16 17 52.33726632 0.05892121 + 139 dih 3 2 16 1 239.06737044 -0.00096776 + 140 dih 3 2 16 8 204.39558707 0.00342883 + 141 dih 3 2 16 14 207.76605443 0.10068425 + 142 dih 11 2 16 15 43.76915568 0.00405656 + 143 dih 11 2 16 18 172.29529362 0.03603397 + 144 dih 11 2 16 17 -72.64013109 0.02952513 + 145 dih 11 2 16 1 114.08997303 -0.03036384 + 146 dih 11 2 16 8 79.41818966 -0.02596724 + 147 dih 11 2 16 14 82.78865702 0.07128818 + 148 dih 14 2 16 15 -39.01950134 -0.06723162 + 149 dih 14 2 16 18 89.50663660 -0.03525421 + 150 dih 14 2 16 17 204.57121189 -0.04176305 + 151 dih 14 2 16 1 31.30131601 -0.10165202 + 152 dih 14 2 16 8 -3.37046735 -0.09725542 + 153 dih 13 14 16 15 182.62021162 -0.07387007 + 154 dih 13 14 16 18 304.60831773 -0.04990011 + 155 dih 13 14 16 17 63.09817493 -0.05247504 + 156 dih 13 14 16 1 290.71277358 -0.19325868 + 157 dih 13 14 16 8 215.15253461 -0.14510970 + 158 dih 13 14 16 2 40.08499883 -0.01543610 + 159 dih 2 14 16 15 142.53521279 -0.05843398 + 160 dih 2 14 16 18 264.52331890 -0.03446401 + 161 dih 2 14 16 17 23.01317610 -0.03703895 + 162 dih 2 14 16 1 250.62777475 -0.17782258 + 163 dih 2 14 16 8 175.06753578 -0.12967361 + +---------------------------------------------------------------------- +Geometry Convergence after Step 81 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48520159 Hartree +energy change -0.00004089 0.00018000 T +constrained gradient max 0.00212318 0.00100000 F +constrained gradient rms 0.00072895 0.00066667 F +gradient max 0.00212318 +gradient rms 0.00072895 +cart. step max 0.05614670 0.01000000 F +cart. step rms 0.01469604 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.64346924 -0.69327711 0.06762870 + 2 C 1.54083202 -0.98601692 0.81823158 + 3 C 0.90102996 -0.10918742 1.79554896 + 4 C 1.44328799 1.35917255 1.96177701 + 5 F 0.71515129 2.06076804 2.84745633 + 6 F 1.43312331 2.03385021 0.76850844 + 7 F 2.74736483 1.33784187 2.40512268 + 8 C 3.09967527 -1.58361994 -0.94443717 + 9 N 3.45237787 -2.29779241 -1.79418426 + 10 H 3.10558988 0.28923365 0.08346743 + 11 H 1.07180017 -1.96304951 0.73704125 + 12 O -0.03362700 -0.46886106 2.49651075 + 13 I -2.14878530 1.29202550 -0.43814902 + 14 I -1.06169933 -0.84972093 -1.73832164 + 15 H 5.07497807 -2.19027477 0.92106782 + 16 C 4.72113574 -1.39756478 1.56884823 + 17 H 4.09382984 -1.64101508 2.41758105 + 18 H 5.18936669 -0.42087363 1.52574440 + +Total System Charge 0.00000 + + *** GOStep82 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001938 0.000635 -0.002331 + 2 C -0.001258 0.000275 0.001981 + 3 C -0.000214 -0.000880 -0.001761 + 4 C -0.000064 0.000076 0.000200 + 5 F 0.000068 -0.000100 0.000158 + 6 F -0.000292 -0.000183 -0.000095 + 7 F -0.000162 0.000121 -0.000153 + 8 C 0.000162 0.000980 0.002348 + 9 N 0.000405 -0.000594 -0.000720 + 10 H -0.000086 0.000026 0.000006 + 11 H 0.000012 0.000028 -0.000091 + 12 O 0.000700 -0.000147 0.000286 + 13 I -0.001022 0.000461 -0.000930 + 14 I 0.000722 0.000125 0.001638 + 15 H 0.000152 -0.000057 0.000283 + 16 C -0.001089 -0.000727 -0.000918 + 17 H 0.000014 -0.000010 -0.000060 + 18 H 0.000014 -0.000028 0.000159 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28735E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28735 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36561712 0.01128221 + 2 bnd 2 3 0 0 1.46059095 -0.00986933 + 3 bnd 3 4 0 0 1.57408911 -0.00229553 + 4 bnd 4 6 0 0 1.37083302 0.00188203 + 5 bnd 4 5 0 0 1.34419015 0.00023890 + 6 bnd 4 7 0 0 1.37754375 0.00274859 + 7 bnd 1 8 0 0 1.42306417 0.00623765 + 8 bnd 8 9 0 0 1.16469376 0.00431697 + 9 bnd 1 10 0 0 1.08587925 -0.00107667 + 10 bnd 2 11 0 0 1.08681895 -0.00031164 + 11 bnd 3 12 0 0 1.22241409 0.00443912 + 12 bnd 13 14 0 0 2.73116871 -0.00161564 + 13 bnd 15 16 0 0 1.08314957 0.00078751 + 14 bnd 16 18 0 0 1.08398513 0.00019417 + 15 bnd 16 17 0 0 1.08311040 0.00003989 + 16 bnd 1 16 0 0 2.65826622 -0.40368026 + 17 bnd 8 16 0 0 2.99672389 -0.19685367 + 18 bnd 2 14 0 0 3.65071367 -0.10979769 + 19 bnd 2 16 0 0 3.29349795 -0.30067663 + 20 bnd 14 16 0 0 6.68421176 -0.39010397 + 21 bnd 13 16 0 0 7.64576674 -0.34388889 + 22 ang 2 1 8 0 121.03941549 -0.01085290 + 23 ang 2 1 10 0 121.97576745 -0.00764353 + 24 ang 2 1 16 0 105.30023933 0.03100014 + 25 ang 8 1 10 0 116.10626180 0.00071855 + 26 ang 8 1 16 0 89.15832695 0.06477721 + 27 ang 10 1 16 0 84.19530891 0.00854915 + 28 ang 1 2 3 0 126.35454029 0.00280268 + 29 ang 1 2 11 0 120.00701397 -0.00673272 + 30 ang 1 2 14 0 100.52643321 0.03452903 + 31 ang 1 2 16 0 51.12508541 -0.05024868 + 32 ang 3 2 11 0 113.61729101 0.00374352 + 33 ang 3 2 14 0 97.69468260 -0.02561760 + 34 ang 3 2 16 0 110.21257246 0.00553168 + 35 ang 11 2 14 0 70.94918657 -0.00210316 + 36 ang 11 2 16 0 108.74896713 0.03270125 + 37 ang 14 2 16 0 148.50095052 0.00934409 + 38 ang 2 3 4 0 118.66986331 -0.00301791 + 39 ang 2 3 12 0 122.81885571 0.00464048 + 40 ang 4 3 12 0 118.50991499 -0.00166946 + 41 ang 3 4 6 0 111.38480277 -0.00000696 + 42 ang 3 4 5 0 111.70709870 0.00138366 + 43 ang 3 4 7 0 110.22210278 0.00015698 + 44 ang 6 4 5 0 108.21879135 -0.00093500 + 45 ang 6 4 7 0 107.14497849 -0.00107113 + 46 ang 5 4 7 0 107.98857445 0.00036348 + 47 ang 1 8 16 0 62.49390778 -0.08574552 + 48 ang 9 8 16 0 119.08496067 0.08365890 + 49 ang 13 14 2 0 88.83412472 0.01407958 + 50 ang 13 14 16 0 99.96755554 0.00640936 + 51 ang 15 16 18 0 119.63845423 -0.00773252 + 52 ang 15 16 17 0 119.56048376 -0.00743123 + 53 ang 15 16 1 0 96.40098382 0.03422053 + 54 ang 15 16 8 0 68.26879377 0.00638759 + 55 ang 15 16 2 0 105.70004439 0.05986247 + 56 ang 15 16 14 0 92.67720294 0.06820259 + 57 ang 18 16 17 0 118.93754276 -0.00980741 + 58 ang 18 16 1 0 94.38365568 0.01382408 + 59 ang 18 16 8 0 104.85132717 0.03888364 + 60 ang 18 16 2 0 107.18486192 0.00706322 + 61 ang 18 16 14 0 106.27101479 0.00096075 + 62 ang 17 16 1 0 92.83213400 0.05020282 + 63 ang 17 16 8 0 109.26040895 0.04463891 + 64 ang 17 16 2 0 69.35432286 0.02478232 + 65 ang 17 16 14 0 84.55221839 0.02607484 + 66 ang 1 16 14 0 12.22591616 -0.00208557 + 67 ang 8 16 2 0 45.10051970 0.03703970 + 68 ang 8 16 14 0 28.60044865 0.03565872 + 69 ang 2 16 14 0 16.58067591 -0.00170972 + 70 dih 8 1 2 3 186.01928072 0.06330678 + 71 dih 8 1 2 11 7.80387294 0.07335429 + 72 dih 8 1 2 14 -66.17039202 0.06011986 + 73 dih 8 1 2 16 98.44509229 0.09549425 + 74 dih 10 1 2 3 -5.12990177 -0.06010344 + 75 dih 10 1 2 11 176.65469045 -0.05005593 + 76 dih 10 1 2 14 102.68042549 -0.06329036 + 77 dih 10 1 2 16 267.29590980 -0.02791597 + 78 dih 16 1 2 3 87.57418843 -0.03218747 + 79 dih 16 1 2 11 269.35878065 -0.02213996 + 80 dih 16 1 2 14 195.38451569 -0.03537439 + 81 dih 1 2 3 4 4.48030300 0.00109277 + 82 dih 1 2 3 12 184.91221017 -0.01016243 + 83 dih 11 2 3 4 182.79366727 -0.00850401 + 84 dih 11 2 3 12 3.22557445 -0.01975921 + 85 dih 14 2 3 4 255.31174506 -0.02360109 + 86 dih 14 2 3 12 75.74365223 -0.03485629 + 87 dih 16 2 3 4 60.46253268 -0.05791345 + 88 dih 16 2 3 12 240.89443986 -0.06916865 + 89 dih 2 3 4 6 55.84553720 0.00992499 + 90 dih 2 3 4 5 176.99544107 0.00967624 + 91 dih 2 3 4 7 -62.94648391 0.01116513 + 92 dih 12 3 4 6 235.43247794 0.02067688 + 93 dih 12 3 4 5 -3.41761819 0.02042812 + 94 dih 12 3 4 7 116.64045683 0.02191702 + 95 dih 2 1 8 16 252.59239774 -0.07559030 + 96 dih 10 1 8 16 83.11716980 0.04141241 + 97 dih 2 1 16 15 115.07158768 0.06260477 + 98 dih 2 1 16 18 235.58150942 0.06185654 + 99 dih 2 1 16 17 -5.10016572 0.05960323 + 100 dih 2 1 16 8 122.04691852 0.01224979 + 101 dih 2 1 16 14 42.27663807 -0.06432104 + 102 dih 8 1 16 15 -6.97533084 0.05035497 + 103 dih 8 1 16 18 113.53459090 0.04960675 + 104 dih 8 1 16 17 232.85291576 0.04735343 + 105 dih 8 1 16 2 237.95308148 -0.01224979 + 106 dih 8 1 16 14 280.22971955 -0.07657084 + 107 dih 10 1 16 15 236.67510962 0.05835025 + 108 dih 10 1 16 18 -2.81496863 0.05760203 + 109 dih 10 1 16 17 116.50335622 0.05534871 + 110 dih 10 1 16 8 243.65044047 0.00799528 + 111 dih 10 1 16 2 121.60352195 -0.00425452 + 112 dih 10 1 16 14 163.88016001 -0.06857556 + 113 dih 1 8 16 15 172.53514298 0.05635459 + 114 dih 1 8 16 18 -71.03724434 0.03397513 + 115 dih 1 8 16 17 57.49190240 0.07395832 + 116 dih 1 8 16 2 28.59248916 -0.00020458 + 117 dih 1 8 16 14 25.80744229 -0.03961912 + 118 dih 9 8 16 15 -7.92419628 0.05817533 + 119 dih 9 8 16 18 108.50341640 0.03579587 + 120 dih 9 8 16 17 237.03256314 0.07577906 + 121 dih 9 8 16 1 179.54066074 0.00182074 + 122 dih 9 8 16 2 208.13314990 0.00161616 + 123 dih 9 8 16 14 205.34810303 -0.03779838 + 124 dih 1 2 14 13 244.79186367 -0.11660690 + 125 dih 1 2 14 16 23.28459961 -0.09479961 + 126 dih 3 2 14 13 14.10149848 -0.11478028 + 127 dih 3 2 14 16 152.59423443 -0.09297299 + 128 dih 11 2 14 13 126.49925056 -0.09820068 + 129 dih 11 2 14 16 -95.00801350 -0.07639339 + 130 dih 16 2 14 13 221.50726406 -0.02180729 + 131 dih 1 2 16 15 -69.23080242 0.04119749 + 132 dih 1 2 16 18 59.42385650 0.07283262 + 133 dih 1 2 16 17 174.55546940 0.06683990 + 134 dih 1 2 16 8 -34.62317304 0.00400622 + 135 dih 1 2 16 14 -29.94792255 0.10224540 + 136 dih 3 2 16 15 169.80028188 0.03969867 + 137 dih 3 2 16 18 -61.54505920 0.07133380 + 138 dih 3 2 16 17 53.58655370 0.06534109 + 139 dih 3 2 16 1 239.03108430 -0.00149882 + 140 dih 3 2 16 8 204.40791125 0.00250740 + 141 dih 3 2 16 14 209.08316175 0.10074658 + 142 dih 11 2 16 15 44.64378911 0.00873398 + 143 dih 11 2 16 18 173.29844803 0.04036911 + 144 dih 11 2 16 17 -71.56993907 0.03437640 + 145 dih 11 2 16 1 113.87459153 -0.03246351 + 146 dih 11 2 16 8 79.25141849 -0.02845729 + 147 dih 11 2 16 14 83.92666898 0.06978189 + 148 dih 14 2 16 15 -39.28287987 -0.06104791 + 149 dih 14 2 16 18 89.37177905 -0.02941278 + 150 dih 14 2 16 17 204.50339195 -0.03540549 + 151 dih 14 2 16 1 29.94792255 -0.10224540 + 152 dih 14 2 16 8 -4.67525050 -0.09823918 + 153 dih 13 14 16 15 184.67476299 -0.07490208 + 154 dih 13 14 16 18 306.63764143 -0.05238268 + 155 dih 13 14 16 17 65.22484725 -0.05400914 + 156 dih 13 14 16 1 292.80815494 -0.18709280 + 157 dih 13 14 16 8 215.35096712 -0.15270439 + 158 dih 13 14 16 2 42.27827901 -0.02273337 + 159 dih 2 14 16 15 142.39648398 -0.05216871 + 160 dih 2 14 16 18 264.35936242 -0.02964931 + 161 dih 2 14 16 17 22.94656824 -0.03127577 + 162 dih 2 14 16 1 250.52987593 -0.16435943 + 163 dih 2 14 16 8 173.07268811 -0.12997102 + +---------------------------------------------------------------------- +Geometry Convergence after Step 82 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48523961 Hartree +energy change -0.00003802 0.00018000 T +constrained gradient max 0.00233777 0.00100000 F +constrained gradient rms 0.00081128 0.00066667 F +gradient max 0.00233777 +gradient rms 0.00081128 +cart. step max 0.06777840 0.01000000 F +cart. step rms 0.01789326 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.62155080 -0.69366254 0.06542995 + 2 C 1.53039510 -0.99034217 0.83022796 + 3 C 0.89750820 -0.11378453 1.81310758 + 4 C 1.43808107 1.35614316 1.97504729 + 5 F 0.70887169 2.05899168 2.85882694 + 6 F 1.42922056 2.02926105 0.78109332 + 7 F 2.74151122 1.33598735 2.41977007 + 8 C 3.07690823 -1.58663023 -0.94401070 + 9 N 3.42869662 -2.30240826 -1.79175480 + 10 H 3.08167417 0.28989489 0.07624241 + 11 H 1.06524006 -1.96986417 0.75693118 + 12 O -0.02603297 -0.47723417 2.52632098 + 13 I -2.09089256 1.32617337 -0.50592742 + 14 I -1.05597304 -0.87152759 -1.75399883 + 15 H 5.09291005 -2.17363422 0.90121399 + 16 C 4.73906299 -1.39098807 1.56100588 + 17 H 4.11653918 -1.64693390 2.40958184 + 18 H 5.19362919 -0.40780342 1.52033489 + +Total System Charge 0.00000 + + *** GOStep83 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003043 0.000503 -0.003246 + 2 C -0.002101 -0.000081 0.002920 + 3 C -0.000544 -0.000947 -0.002120 + 4 C -0.000201 0.000031 0.000153 + 5 F 0.000242 -0.000089 0.000112 + 6 F -0.000247 -0.000164 0.000064 + 7 F -0.000234 0.000338 -0.000081 + 8 C 0.001107 -0.000670 0.000264 + 9 N -0.000532 0.001304 0.001512 + 10 H -0.000119 0.000010 -0.000094 + 11 H 0.000086 0.000017 -0.000082 + 12 O 0.000852 -0.000216 0.000474 + 13 I -0.000926 0.000482 -0.001058 + 14 I 0.000663 0.000252 0.001720 + 15 H 0.000104 -0.000031 0.000284 + 16 C -0.001255 -0.000675 -0.000954 + 17 H 0.000066 0.000009 -0.000035 + 18 H -0.000002 -0.000072 0.000167 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28143E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28143 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36512108 0.01032454 + 2 bnd 2 3 0 0 1.46114731 -0.00984273 + 3 bnd 3 4 0 0 1.57452561 -0.00168617 + 4 bnd 4 6 0 0 1.37065397 0.00150587 + 5 bnd 4 5 0 0 1.34417589 0.00009648 + 6 bnd 4 7 0 0 1.37735790 0.00277732 + 7 bnd 1 8 0 0 1.42257236 0.00737567 + 8 bnd 8 9 0 0 1.16394301 0.00067917 + 9 bnd 1 10 0 0 1.08591696 -0.00108481 + 10 bnd 2 11 0 0 1.08683254 -0.00035730 + 11 bnd 3 12 0 0 1.22216910 0.00439460 + 12 bnd 13 14 0 0 2.73104928 -0.00218493 + 13 bnd 15 16 0 0 1.08308267 0.00068437 + 14 bnd 16 18 0 0 1.08394494 0.00011105 + 15 bnd 16 17 0 0 1.08310911 0.00003640 + 16 bnd 1 16 0 0 2.68456107 -0.39448254 + 17 bnd 8 16 0 0 3.01266366 -0.19025981 + 18 bnd 2 14 0 0 3.65809311 -0.10936121 + 19 bnd 2 16 0 0 3.31513245 -0.29138476 + 20 bnd 14 16 0 0 6.69638246 -0.39848103 + 21 bnd 13 16 0 0 7.63567105 -0.38458800 + 22 ang 2 1 8 0 121.12962055 -0.01062400 + 23 ang 2 1 10 0 122.00190143 -0.00760057 + 24 ang 2 1 16 0 105.18350309 0.03172088 + 25 ang 8 1 10 0 116.10259871 0.00029089 + 26 ang 8 1 16 0 88.84141350 0.06393895 + 27 ang 10 1 16 0 84.00186681 0.00947620 + 28 ang 1 2 3 0 126.34887264 0.00469551 + 29 ang 1 2 11 0 120.01224391 -0.00847088 + 30 ang 1 2 14 0 99.34024700 0.02027533 + 31 ang 1 2 16 0 51.40012154 -0.05007632 + 32 ang 3 2 11 0 113.61951573 0.00360857 + 33 ang 3 2 14 0 98.59663017 -0.01614364 + 34 ang 3 2 16 0 110.08733249 0.00816627 + 35 ang 11 2 14 0 71.27833296 0.00192961 + 36 ang 11 2 16 0 108.67454385 0.03062097 + 37 ang 14 2 16 0 147.56190031 -0.00457565 + 38 ang 2 3 4 0 118.72025392 -0.00191088 + 39 ang 2 3 12 0 122.78281282 0.00375064 + 40 ang 4 3 12 0 118.49235616 -0.00186897 + 41 ang 3 4 6 0 111.50967630 0.00158221 + 42 ang 3 4 5 0 111.68596084 0.00154582 + 43 ang 3 4 7 0 110.14783235 0.00046859 + 44 ang 6 4 5 0 108.20606522 -0.00129396 + 45 ang 6 4 7 0 107.13117303 -0.00174030 + 46 ang 5 4 7 0 107.98325847 -0.00078931 + 47 ang 1 8 16 0 62.98782291 -0.08449468 + 48 ang 9 8 16 0 118.60663872 0.08340066 + 49 ang 13 14 2 0 88.35095371 -0.00052974 + 50 ang 13 14 16 0 99.44675504 -0.00141315 + 51 ang 15 16 18 0 119.70758126 -0.00738414 + 52 ang 15 16 17 0 119.62276163 -0.00720013 + 53 ang 15 16 1 0 96.08597235 0.03274184 + 54 ang 15 16 8 0 68.08648697 0.00405804 + 55 ang 15 16 2 0 105.61999648 0.06163231 + 56 ang 15 16 14 0 92.13264760 0.06451060 + 57 ang 18 16 17 0 118.99728661 -0.00966838 + 58 ang 18 16 1 0 94.25935210 0.01305580 + 59 ang 18 16 8 0 105.01527220 0.04208509 + 60 ang 18 16 2 0 106.73852920 0.00317781 + 61 ang 18 16 14 0 105.90116352 -0.00405488 + 62 ang 17 16 1 0 92.55038930 0.04962386 + 63 ang 17 16 8 0 108.60211330 0.04087477 + 64 ang 17 16 2 0 69.20438552 0.02412046 + 65 ang 17 16 14 0 84.76659884 0.03222759 + 66 ang 1 16 14 0 11.89030802 -0.00775810 + 67 ang 8 16 2 0 44.80994598 0.03596190 + 68 ang 8 16 14 0 27.86527402 0.02709478 + 69 ang 2 16 14 0 17.03870007 0.00549192 + 70 dih 8 1 2 3 185.61809044 0.06533117 + 71 dih 8 1 2 11 7.32561290 0.07431734 + 72 dih 8 1 2 14 -66.37576390 0.06382081 + 73 dih 8 1 2 16 98.01460866 0.09501801 + 74 dih 10 1 2 3 -4.79868891 -0.05920322 + 75 dih 10 1 2 11 176.90883354 -0.05021705 + 76 dih 10 1 2 14 103.20745674 -0.06071359 + 77 dih 10 1 2 16 267.59782930 -0.02951638 + 78 dih 16 1 2 3 87.60348179 -0.02968684 + 79 dih 16 1 2 11 269.31100424 -0.02070067 + 80 dih 16 1 2 14 195.60962744 -0.03119721 + 81 dih 1 2 3 4 4.12703064 -0.00078101 + 82 dih 1 2 3 12 184.91773352 -0.00779455 + 83 dih 11 2 3 4 182.51328964 -0.00939935 + 84 dih 11 2 3 12 3.30399252 -0.01641289 + 85 dih 14 2 3 4 255.76361652 -0.01554511 + 86 dih 14 2 3 12 76.55431939 -0.02255865 + 87 dih 16 2 3 4 60.37118554 -0.05796819 + 88 dih 16 2 3 12 241.16188842 -0.06498174 + 89 dih 2 3 4 6 55.27758540 0.00433534 + 90 dih 2 3 4 5 176.48411262 0.00484223 + 91 dih 2 3 4 7 -63.52825243 0.00519164 + 92 dih 12 3 4 6 234.52120851 0.01103048 + 93 dih 12 3 4 5 -4.27226427 0.01153736 + 94 dih 12 3 4 7 115.71537068 0.01188678 + 95 dih 2 1 8 16 252.91322826 -0.07595057 + 96 dih 10 1 8 16 82.74434625 0.04207051 + 97 dih 2 1 16 15 115.79623945 0.07109385 + 98 dih 2 1 16 18 236.30723282 0.07036665 + 99 dih 2 1 16 17 -4.35809131 0.06810118 + 100 dih 2 1 16 8 122.02548271 0.01233605 + 101 dih 2 1 16 14 44.74630339 -0.04234043 + 102 dih 8 1 16 15 -6.22924326 0.05875780 + 103 dih 8 1 16 18 114.28175011 0.05803060 + 104 dih 8 1 16 17 233.61642598 0.05576513 + 105 dih 8 1 16 2 237.97451729 -0.01233605 + 106 dih 8 1 16 14 282.72082068 -0.05467648 + 107 dih 10 1 16 15 237.37189828 0.06715361 + 108 dih 10 1 16 18 -2.11710835 0.06642641 + 109 dih 10 1 16 17 117.21756752 0.06416094 + 110 dih 10 1 16 8 243.60114154 0.00839581 + 111 dih 10 1 16 2 121.57565883 -0.00394024 + 112 dih 10 1 16 14 166.32196222 -0.04628067 + 113 dih 1 8 16 15 173.32150707 0.06509030 + 114 dih 1 8 16 18 -70.24569236 0.04194928 + 115 dih 1 8 16 17 58.05974138 0.08216884 + 116 dih 1 8 16 2 28.55997113 -0.00076528 + 117 dih 1 8 16 14 25.46781774 -0.04254907 + 118 dih 9 8 16 15 -7.17471100 0.06647332 + 119 dih 9 8 16 18 109.25808956 0.04333231 + 120 dih 9 8 16 17 237.56352331 0.08355186 + 121 dih 9 8 16 1 179.50378193 0.00138302 + 122 dih 9 8 16 2 208.06375305 0.00061774 + 123 dih 9 8 16 14 204.97159967 -0.04116604 + 124 dih 1 2 14 13 246.79062139 -0.08720776 + 125 dih 1 2 14 16 23.08237395 -0.10701426 + 126 dih 3 2 14 13 16.01463840 -0.08327583 + 127 dih 3 2 14 16 152.30639096 -0.10308233 + 128 dih 11 2 14 13 128.13898050 -0.07204833 + 129 dih 11 2 14 16 -95.56926694 -0.09185483 + 130 dih 16 2 14 13 223.70824744 0.01980650 + 131 dih 1 2 16 15 -68.37324119 0.04986575 + 132 dih 1 2 16 18 60.04731144 0.08097132 + 133 dih 1 2 16 17 175.34218451 0.07581806 + 134 dih 1 2 16 8 -34.60602304 0.00382864 + 135 dih 1 2 16 14 -29.67000101 0.11394163 + 136 dih 3 2 16 15 170.59036278 0.04780335 + 137 dih 3 2 16 18 -60.98908459 0.07890892 + 138 dih 3 2 16 17 54.30578848 0.07375567 + 139 dih 3 2 16 1 238.96360397 -0.00206239 + 140 dih 3 2 16 8 204.35758093 0.00176625 + 141 dih 3 2 16 14 209.29360296 0.11187924 + 142 dih 11 2 16 15 45.56628177 0.01668528 + 143 dih 11 2 16 18 173.98683439 0.04779085 + 144 dih 11 2 16 17 -70.71829254 0.04263759 + 145 dih 11 2 16 1 113.93952296 -0.03318047 + 146 dih 11 2 16 8 79.33349992 -0.02935183 + 147 dih 11 2 16 14 84.26952195 0.08076116 + 148 dih 14 2 16 15 -38.70324018 -0.06407588 + 149 dih 14 2 16 18 89.71731244 -0.03297031 + 150 dih 14 2 16 17 205.01218552 -0.03812357 + 151 dih 14 2 16 1 29.67000101 -0.11394163 + 152 dih 14 2 16 8 -4.93602203 -0.11011299 + 153 dih 13 14 16 15 187.38556580 -0.03417771 + 154 dih 13 14 16 18 309.13844029 -0.01422370 + 155 dih 13 14 16 17 67.82854443 -0.01372068 + 156 dih 13 14 16 1 297.14451440 -0.13395299 + 157 dih 13 14 16 8 216.98816676 -0.12289629 + 158 dih 13 14 16 2 44.44272858 0.02064871 + 159 dih 2 14 16 15 142.94283722 -0.05482642 + 160 dih 2 14 16 18 264.69571171 -0.03487241 + 161 dih 2 14 16 17 23.38581585 -0.03436938 + 162 dih 2 14 16 1 252.70178582 -0.15460170 + 163 dih 2 14 16 8 172.54543818 -0.14354500 + +---------------------------------------------------------------------- +Geometry Convergence after Step 83 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48527698 Hartree +energy change -0.00003737 0.00018000 T +constrained gradient max 0.00325347 0.00100000 F +constrained gradient rms 0.00100796 0.00066667 F +gradient max 0.00325347 +gradient rms 0.00100796 +cart. step max 0.06221752 0.01000000 F +cart. step rms 0.01591643 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.59757339 -0.69185721 0.06207524 + 2 C 1.51871011 -0.99246963 0.83938904 + 3 C 0.89457072 -0.11595890 1.82883265 + 4 C 1.43722366 1.35389353 1.98770721 + 5 F 0.70879042 2.05872300 2.87063005 + 6 F 1.43052013 2.02619260 0.79338556 + 7 F 2.74020644 1.32996578 2.43273805 + 8 C 3.05442728 -1.58813540 -0.94335041 + 9 N 3.40850409 -2.30617355 -1.78915403 + 10 H 3.05714789 0.29204282 0.07004565 + 11 H 1.05647399 -1.97388430 0.77275312 + 12 O -0.01912323 -0.48107669 2.55327543 + 13 I -2.04550603 1.34730907 -0.56814494 + 14 I -1.05231459 -0.89282330 -1.77298411 + 15 H 5.11134247 -2.15659922 0.88312795 + 16 C 4.75669189 -1.38572529 1.55613252 + 17 H 4.13662810 -1.65588079 2.40209725 + 18 H 5.19703382 -0.39590429 1.52088632 + +Total System Charge 0.00000 + + *** GOStep84 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002306 0.000518 -0.002921 + 2 C -0.001358 -0.000102 0.002669 + 3 C -0.000507 -0.001045 -0.002360 + 4 C -0.000071 0.000371 0.000165 + 5 F 0.000058 -0.000146 0.000184 + 6 F -0.000203 -0.000303 0.000018 + 7 F -0.000231 0.000129 -0.000148 + 8 C 0.000306 0.000806 0.002333 + 9 N 0.000315 -0.000276 -0.000449 + 10 H -0.000183 0.000064 -0.000032 + 11 H 0.000196 -0.000033 -0.000138 + 12 O 0.000955 -0.000160 0.000643 + 13 I -0.000860 0.000387 -0.001234 + 14 I 0.000590 0.000467 0.001843 + 15 H 0.000057 -0.000014 0.000270 + 16 C -0.001481 -0.000611 -0.000996 + 17 H 0.000115 0.000035 -0.000020 + 18 H -0.000005 -0.000087 0.000173 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.27123E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27123 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36327934 0.00723417 + 2 bnd 2 3 0 0 1.46178648 -0.00964086 + 3 bnd 3 4 0 0 1.57485857 -0.00160455 + 4 bnd 4 6 0 0 1.37056016 0.00123359 + 5 bnd 4 5 0 0 1.34422926 0.00027227 + 6 bnd 4 7 0 0 1.37709445 0.00273870 + 7 bnd 1 8 0 0 1.42229069 0.00761195 + 8 bnd 8 9 0 0 1.16461708 0.00339695 + 9 bnd 1 10 0 0 1.08597031 -0.00104147 + 10 bnd 2 11 0 0 1.08686583 -0.00037566 + 11 bnd 3 12 0 0 1.22186946 0.00431417 + 12 bnd 13 14 0 0 2.73061527 -0.00321709 + 13 bnd 15 16 0 0 1.08303223 0.00060109 + 14 bnd 16 18 0 0 1.08392293 0.00004914 + 15 bnd 16 17 0 0 1.08310638 0.00000450 + 16 bnd 1 16 0 0 2.71577848 -0.37957318 + 17 bnd 8 16 0 0 3.03085624 -0.18539748 + 18 bnd 2 14 0 0 3.66668663 -0.11140695 + 19 bnd 2 16 0 0 3.33959536 -0.28591901 + 20 bnd 14 16 0 0 6.71345858 -0.39685691 + 21 bnd 13 16 0 0 7.63229507 -0.41698059 + 22 ang 2 1 8 0 121.21858740 -0.01006921 + 23 ang 2 1 10 0 122.03924401 -0.00741633 + 24 ang 2 1 16 0 105.01945797 0.02860417 + 25 ang 8 1 10 0 116.11605160 0.00066153 + 26 ang 8 1 16 0 88.42543212 0.06045612 + 27 ang 10 1 16 0 83.74196593 0.00970376 + 28 ang 1 2 3 0 126.27152171 0.00358768 + 29 ang 1 2 11 0 120.04766013 -0.00852912 + 30 ang 1 2 14 0 98.20270590 0.01449950 + 31 ang 1 2 16 0 51.76000334 -0.04641989 + 32 ang 3 2 11 0 113.66268195 0.00476323 + 33 ang 3 2 14 0 99.58819445 -0.01299642 + 34 ang 3 2 16 0 109.83524482 0.00569875 + 35 ang 11 2 14 0 71.49723102 0.00611782 + 36 ang 11 2 16 0 108.61335905 0.02864406 + 37 ang 14 2 16 0 146.71576289 -0.00590866 + 38 ang 2 3 4 0 118.73751506 -0.00261480 + 39 ang 2 3 12 0 122.78039889 0.00436672 + 40 ang 4 3 12 0 118.47321763 -0.00176767 + 41 ang 3 4 6 0 111.60631622 0.00175261 + 42 ang 3 4 5 0 111.64873229 0.00095178 + 43 ang 3 4 7 0 110.02396271 -0.00106899 + 44 ang 6 4 5 0 108.21064873 -0.00030672 + 45 ang 6 4 7 0 107.14326863 -0.00150468 + 46 ang 5 4 7 0 108.03392224 0.00004885 + 47 ang 1 8 16 0 63.59912636 -0.08054460 + 48 ang 9 8 16 0 117.99159681 0.07983502 + 49 ang 13 14 2 0 87.87789267 -0.00935881 + 50 ang 13 14 16 0 98.98365440 -0.00945053 + 51 ang 15 16 18 0 119.78478419 -0.00703301 + 52 ang 15 16 17 0 119.68852246 -0.00697872 + 53 ang 15 16 1 0 95.75840634 0.03143274 + 54 ang 15 16 8 0 67.90894457 0.00284110 + 55 ang 15 16 2 0 105.54207763 0.06092522 + 56 ang 15 16 14 0 91.57325141 0.06373969 + 57 ang 18 16 17 0 119.06108295 -0.00951688 + 58 ang 18 16 1 0 94.11597710 0.01202108 + 59 ang 18 16 8 0 105.20873482 0.04224404 + 60 ang 18 16 2 0 106.22298000 0.00136634 + 61 ang 18 16 14 0 105.56591948 -0.00674678 + 62 ang 17 16 1 0 92.19345042 0.04911868 + 63 ang 17 16 8 0 107.81395863 0.03923435 + 64 ang 17 16 2 0 69.01850349 0.02396482 + 65 ang 17 16 14 0 84.85178872 0.03292421 + 66 ang 1 16 14 0 11.62565959 -0.00948255 + 67 ang 8 16 2 0 44.46454536 0.03490651 + 68 ang 8 16 14 0 27.12386159 0.02527743 + 69 ang 2 16 14 0 17.44162396 0.00607869 + 70 dih 8 1 2 3 185.00030698 0.05925670 + 71 dih 8 1 2 11 6.65185374 0.06884299 + 72 dih 8 1 2 14 -66.66820180 0.05630470 + 73 dih 8 1 2 16 97.43192977 0.08893199 + 74 dih 10 1 2 3 -4.42448896 -0.05753351 + 75 dih 10 1 2 11 177.22705780 -0.04794721 + 76 dih 10 1 2 14 103.90700225 -0.06048550 + 77 dih 10 1 2 16 268.00713383 -0.02785821 + 78 dih 16 1 2 3 87.56837721 -0.02967530 + 79 dih 16 1 2 11 269.21992397 -0.02008900 + 80 dih 16 1 2 14 195.89986843 -0.03262729 + 81 dih 1 2 3 4 3.74091250 -0.00028621 + 82 dih 1 2 3 12 184.84171469 -0.00407317 + 83 dih 11 2 3 4 182.18011424 -0.00948244 + 84 dih 11 2 3 12 3.28091643 -0.01326940 + 85 dih 14 2 3 4 256.07692854 -0.00972668 + 86 dih 14 2 3 12 77.17773073 -0.01351364 + 87 dih 16 2 3 4 60.27453691 -0.05445784 + 88 dih 16 2 3 12 241.37533910 -0.05824481 + 89 dih 2 3 4 6 54.73632916 0.00084282 + 90 dih 2 3 4 5 175.99062962 0.00232049 + 91 dih 2 3 4 7 -64.06517738 0.00228987 + 92 dih 12 3 4 6 233.68347992 0.00444874 + 93 dih 12 3 4 5 -5.06221962 0.00592641 + 94 dih 12 3 4 7 114.88197338 0.00589579 + 95 dih 2 1 8 16 253.35259166 -0.07016969 + 96 dih 10 1 8 16 82.24585856 0.04057447 + 97 dih 2 1 16 15 116.61500621 0.07265141 + 98 dih 2 1 16 18 237.13311559 0.07193274 + 99 dih 2 1 16 17 -3.51899672 0.06964863 + 100 dih 2 1 16 8 121.96927125 0.01145044 + 101 dih 2 1 16 14 47.29946646 -0.04098026 + 102 dih 8 1 16 15 -5.35426503 0.06120098 + 103 dih 8 1 16 18 115.16384434 0.06048231 + 104 dih 8 1 16 17 234.51173203 0.05819820 + 105 dih 8 1 16 2 238.03072875 -0.01145044 + 106 dih 8 1 16 14 285.33019522 -0.05243070 + 107 dih 10 1 16 15 238.15768412 0.06880883 + 108 dih 10 1 16 18 -1.32420650 0.06809016 + 109 dih 10 1 16 17 118.02368119 0.06580605 + 110 dih 10 1 16 8 243.51194915 0.00760785 + 111 dih 10 1 16 2 121.54267791 -0.00384258 + 112 dih 10 1 16 14 168.84214437 -0.04482284 + 113 dih 1 8 16 15 174.24939523 0.06753186 + 114 dih 1 8 16 18 -69.31337832 0.04472028 + 115 dih 1 8 16 17 58.71692941 0.08430506 + 116 dih 1 8 16 2 28.52222442 -0.00056575 + 117 dih 1 8 16 14 25.23151201 -0.04431604 + 118 dih 9 8 16 15 -6.34172317 0.06613110 + 119 dih 9 8 16 18 110.09550328 0.04331953 + 120 dih 9 8 16 17 238.12581101 0.08290430 + 121 dih 9 8 16 1 179.40888160 -0.00140076 + 122 dih 9 8 16 2 207.93110602 -0.00196651 + 123 dih 9 8 16 14 204.64039361 -0.04571680 + 124 dih 1 2 14 13 248.41867715 -0.06333342 + 125 dih 1 2 14 16 23.08421033 -0.11057750 + 126 dih 3 2 14 13 17.50913667 -0.06098891 + 127 dih 3 2 14 16 152.17466985 -0.10823299 + 128 dih 11 2 14 13 129.39100123 -0.05074006 + 129 dih 11 2 14 16 -95.94346559 -0.09798414 + 130 dih 16 2 14 13 225.33446682 0.04724408 + 131 dih 1 2 16 15 -67.41136150 0.05193886 + 132 dih 1 2 16 18 60.75153945 0.08207188 + 133 dih 1 2 16 17 176.23352793 0.07744331 + 134 dih 1 2 16 8 -34.61893248 0.00331526 + 135 dih 1 2 16 14 -29.60990947 0.11934454 + 136 dih 3 2 16 15 171.49215586 0.04969116 + 137 dih 3 2 16 18 -60.34494319 0.07982418 + 138 dih 3 2 16 17 55.13704529 0.07519561 + 139 dih 3 2 16 1 238.90351736 -0.00224770 + 140 dih 3 2 16 8 204.28458488 0.00106756 + 141 dih 3 2 16 14 209.29360789 0.11709684 + 142 dih 11 2 16 15 46.62318893 0.02012942 + 143 dih 11 2 16 18 174.78608988 0.05026244 + 144 dih 11 2 16 17 -69.73192165 0.04563388 + 145 dih 11 2 16 1 114.03455042 -0.03180944 + 146 dih 11 2 16 8 79.41561794 -0.02849418 + 147 dih 11 2 16 14 84.42464096 0.08753511 + 148 dih 14 2 16 15 -37.80145203 -0.06740569 + 149 dih 14 2 16 18 90.36144892 -0.03727267 + 150 dih 14 2 16 17 205.84343740 -0.04190123 + 151 dih 14 2 16 1 29.60990947 -0.11934454 + 152 dih 14 2 16 8 -5.00902301 -0.11602929 + 153 dih 13 14 16 15 189.80894305 -0.00889443 + 154 dih 13 14 16 18 311.37638726 0.01040878 + 155 dih 13 14 16 17 70.13894310 0.01125539 + 156 dih 13 14 16 1 301.19101136 -0.10924932 + 157 dih 13 14 16 8 218.30900520 -0.10169179 + 158 dih 13 14 16 2 46.01829904 0.04926138 + 159 dih 2 14 16 15 143.79064402 -0.05815581 + 160 dih 2 14 16 18 265.35808823 -0.03885260 + 161 dih 2 14 16 17 24.12064406 -0.03800599 + 162 dih 2 14 16 1 255.17271232 -0.15851070 + 163 dih 2 14 16 8 172.29070616 -0.15095317 + +---------------------------------------------------------------------- +Geometry Convergence after Step 84 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48532361 Hartree +energy change -0.00004663 0.00018000 T +constrained gradient max 0.00292785 0.00100000 F +constrained gradient rms 0.00094787 0.00066667 F +gradient max 0.00292785 +gradient rms 0.00094787 +cart. step max 0.04919721 0.01000000 F +cart. step rms 0.01554079 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.58221360 -0.69653547 0.06420820 + 2 C 1.50893347 -0.99589311 0.85083573 + 3 C 0.89210958 -0.11664029 1.84237496 + 4 C 1.44247350 1.35059908 2.00154795 + 5 F 0.71350721 2.06096289 2.87958566 + 6 F 1.44735487 2.02303869 0.80722569 + 7 F 2.74258104 1.31808633 2.45405615 + 8 C 3.03165904 -1.59502513 -0.94210107 + 9 N 3.37983119 -2.31562851 -1.78779033 + 10 H 3.04046346 0.28798464 0.06539894 + 11 H 1.04656554 -1.97763486 0.78991788 + 12 O -0.01916035 -0.47839963 2.57150862 + 13 I -2.00682987 1.35281920 -0.61734215 + 14 I -1.03170868 -0.90826337 -1.79652760 + 15 H 5.12723895 -2.12600250 0.85934673 + 16 C 4.76125928 -1.37206419 1.54535974 + 17 H 4.14790145 -1.66618031 2.38822668 + 18 H 5.18250728 -0.37358522 1.52361078 + +Total System Charge 0.00000 + + *** GOStep85 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003472 0.000479 -0.003721 + 2 C -0.002553 -0.000527 0.003322 + 3 C -0.000585 -0.001171 -0.002437 + 4 C -0.000106 0.000311 0.000196 + 5 F 0.000071 -0.000079 0.000091 + 6 F -0.000108 -0.000217 0.000153 + 7 F -0.000258 0.000140 -0.000131 + 8 C 0.000453 0.000432 0.001522 + 9 N -0.000010 0.000388 0.000410 + 10 H -0.000200 0.000094 -0.000103 + 11 H 0.000260 -0.000078 -0.000090 + 12 O 0.001088 -0.000089 0.000685 + 13 I -0.000856 0.000265 -0.001405 + 14 I 0.000533 0.000659 0.001981 + 15 H 0.000029 -0.000025 0.000259 + 16 C -0.001402 -0.000587 -0.000859 + 17 H 0.000140 0.000064 -0.000028 + 18 H 0.000033 -0.000058 0.000156 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28598E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28598 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36393846 0.01436983 + 2 bnd 2 3 0 0 1.46174802 -0.00968828 + 3 bnd 3 4 0 0 1.57512788 -0.00220692 + 4 bnd 4 6 0 0 1.37062195 0.00125005 + 5 bnd 4 5 0 0 1.34423169 0.00027202 + 6 bnd 4 7 0 0 1.37698960 0.00302020 + 7 bnd 1 8 0 0 1.42195050 0.00414822 + 8 bnd 8 9 0 0 1.16433818 0.00414117 + 9 bnd 1 10 0 0 1.08594392 -0.00104022 + 10 bnd 2 11 0 0 1.08688176 -0.00040863 + 11 bnd 3 12 0 0 1.22185047 0.00446511 + 12 bnd 13 14 0 0 2.73017106 -0.00103094 + 13 bnd 15 16 0 0 1.08304106 0.00063339 + 14 bnd 16 18 0 0 1.08392027 0.00006369 + 15 bnd 16 17 0 0 1.08311439 0.00001257 + 16 bnd 1 16 0 0 2.71999797 -0.40093376 + 17 bnd 8 16 0 0 3.03787588 -0.20142380 + 18 bnd 2 14 0 0 3.67029619 -0.11846964 + 19 bnd 2 16 0 0 3.34686293 -0.30789145 + 20 bnd 14 16 0 0 6.70386456 -0.39194543 + 21 bnd 13 16 0 0 7.60981601 -0.38622022 + 22 ang 2 1 8 0 121.21079983 -0.00941200 + 23 ang 2 1 10 0 122.03293208 -0.00816883 + 24 ang 2 1 16 0 105.17901951 0.02521903 + 25 ang 8 1 10 0 116.12005213 0.00065322 + 26 ang 8 1 16 0 88.58036897 0.06226014 + 27 ang 10 1 16 0 83.48313755 0.01206175 + 28 ang 1 2 3 0 126.24542049 0.00325244 + 29 ang 1 2 11 0 120.04475632 -0.00676770 + 30 ang 1 2 14 0 97.09242319 0.03824160 + 31 ang 1 2 16 0 51.66037862 -0.04616467 + 32 ang 3 2 11 0 113.69246309 0.00330886 + 33 ang 3 2 14 0 100.53350626 -0.03607264 + 34 ang 3 2 16 0 109.68821810 0.00516491 + 35 ang 11 2 14 0 71.73960724 0.00653618 + 36 ang 11 2 16 0 108.87471044 0.02866771 + 37 ang 14 2 16 0 145.59125759 0.02003000 + 38 ang 2 3 4 0 118.77768307 -0.00352563 + 39 ang 2 3 12 0 122.77972081 0.00450112 + 40 ang 4 3 12 0 118.43001737 -0.00100959 + 41 ang 3 4 6 0 111.72755217 -0.00036843 + 42 ang 3 4 5 0 111.64055404 0.00111240 + 43 ang 3 4 7 0 109.94479867 0.00036899 + 44 ang 6 4 5 0 108.17005852 0.00027082 + 45 ang 6 4 7 0 107.13193628 -0.00126677 + 46 ang 5 4 7 0 108.04957198 -0.00021082 + 47 ang 1 8 16 0 63.51960229 -0.08320799 + 48 ang 9 8 16 0 118.02773937 0.08171385 + 49 ang 13 14 2 0 87.44808538 0.00917685 + 50 ang 13 14 16 0 98.66311339 -0.00346611 + 51 ang 15 16 18 0 119.81634282 -0.00773081 + 52 ang 15 16 17 0 119.68579330 -0.00747400 + 53 ang 15 16 1 0 95.66327695 0.03337237 + 54 ang 15 16 8 0 67.83046629 0.00756348 + 55 ang 15 16 2 0 105.97229256 0.05422081 + 56 ang 15 16 14 0 91.39854931 0.06940268 + 57 ang 18 16 17 0 119.06725133 -0.00986405 + 58 ang 18 16 1 0 94.10800368 0.01298353 + 59 ang 18 16 8 0 105.80984137 0.03178371 + 60 ang 18 16 2 0 105.66170590 0.01147624 + 61 ang 18 16 14 0 105.19438221 0.00162476 + 62 ang 17 16 1 0 92.15075461 0.05228302 + 63 ang 17 16 8 0 107.14842435 0.05127943 + 64 ang 17 16 2 0 69.00484735 0.02671810 + 65 ang 17 16 14 0 85.26021518 0.02451927 + 66 ang 1 16 14 0 11.21504616 0.00032917 + 67 ang 8 16 2 0 44.36248261 0.03841034 + 68 ang 8 16 14 0 26.48025907 0.04245514 + 69 ang 2 16 14 0 18.02202035 -0.00735653 + 70 dih 8 1 2 3 185.01602540 0.05916701 + 71 dih 8 1 2 11 6.63137039 0.07029542 + 72 dih 8 1 2 14 -66.34303537 0.04504432 + 73 dih 8 1 2 16 97.72168074 0.08916831 + 74 dih 10 1 2 3 -4.48355351 -0.05834261 + 75 dih 10 1 2 11 177.13179149 -0.04721420 + 76 dih 10 1 2 14 104.15738573 -0.07246530 + 77 dih 10 1 2 16 268.22210184 -0.02834131 + 78 dih 16 1 2 3 87.29434465 -0.03000130 + 79 dih 16 1 2 11 268.90968965 -0.01887289 + 80 dih 16 1 2 14 195.93528389 -0.04412399 + 81 dih 1 2 3 4 3.25115493 0.00849457 + 82 dih 1 2 3 12 184.56267365 0.00030810 + 83 dih 11 2 3 4 181.72417542 -0.00211707 + 84 dih 11 2 3 12 3.03569413 -0.01030355 + 85 dih 14 2 3 4 256.27123394 -0.01251082 + 86 dih 14 2 3 12 77.58275266 -0.02069729 + 87 dih 16 2 3 4 59.56818741 -0.04568693 + 88 dih 16 2 3 12 240.87970612 -0.05387340 + 89 dih 2 3 4 6 54.25201698 0.00982980 + 90 dih 2 3 4 5 175.53385177 0.01068340 + 91 dih 2 3 4 7 -64.56041782 0.01140861 + 92 dih 12 3 4 6 232.99813609 0.01764727 + 93 dih 12 3 4 5 -5.72002912 0.01850086 + 94 dih 12 3 4 7 114.18570129 0.01922608 + 95 dih 2 1 8 16 253.06874194 -0.06740523 + 96 dih 10 1 8 16 82.03343529 0.04409457 + 97 dih 2 1 16 15 118.11565307 0.04925845 + 98 dih 2 1 16 18 238.65098253 0.04826103 + 99 dih 2 1 16 17 -2.00002507 0.04611793 + 100 dih 2 1 16 8 122.02988012 0.01221618 + 101 dih 2 1 16 14 50.08000167 -0.08723921 + 102 dih 8 1 16 15 -3.91422704 0.03704228 + 103 dih 8 1 16 18 116.62110241 0.03604485 + 104 dih 8 1 16 17 235.97009481 0.03390175 + 105 dih 8 1 16 2 237.97011988 -0.01221618 + 106 dih 8 1 16 14 288.05012155 -0.09945539 + 107 dih 10 1 16 15 239.59308119 0.04506942 + 108 dih 10 1 16 18 0.12841064 0.04407199 + 109 dih 10 1 16 17 119.47740305 0.04192889 + 110 dih 10 1 16 8 243.50730823 0.00802714 + 111 dih 10 1 16 2 121.47742812 -0.00418903 + 112 dih 10 1 16 14 171.55742978 -0.09142824 + 113 dih 1 8 16 15 175.79342196 0.04208264 + 114 dih 1 8 16 18 -67.93377571 0.02225336 + 115 dih 1 8 16 17 60.07639001 0.06105345 + 116 dih 1 8 16 2 28.48225656 0.00118358 + 117 dih 1 8 16 14 24.50181453 -0.04173848 + 118 dih 9 8 16 15 -4.77124285 0.04237920 + 119 dih 9 8 16 18 111.50155948 0.02254992 + 120 dih 9 8 16 17 239.51172521 0.06135000 + 121 dih 9 8 16 1 179.43533519 0.00029655 + 122 dih 9 8 16 2 207.91759175 0.00148013 + 123 dih 9 8 16 14 203.93714973 -0.04144193 + 124 dih 1 2 14 13 249.08648817 -0.07813861 + 125 dih 1 2 14 16 22.40039341 -0.09625040 + 126 dih 3 2 14 13 18.07408825 -0.07979119 + 127 dih 3 2 14 16 151.38799349 -0.09790299 + 128 dih 11 2 14 13 129.73024991 -0.06036974 + 129 dih 11 2 14 16 -96.95584485 -0.07848154 + 130 dih 16 2 14 13 226.68609476 0.01811180 + 131 dih 1 2 16 15 -65.91445899 0.02878064 + 132 dih 1 2 16 18 62.21037694 0.05923797 + 133 dih 1 2 16 17 177.85919848 0.05270192 + 134 dih 1 2 16 8 -34.56658566 0.00496282 + 135 dih 1 2 16 14 -28.82488563 0.10824483 + 136 dih 3 2 16 15 172.91295458 0.02659580 + 137 dih 3 2 16 18 -58.96220949 0.05705313 + 138 dih 3 2 16 17 56.68661205 0.05051708 + 139 dih 3 2 16 1 238.82741357 -0.00218484 + 140 dih 3 2 16 8 204.26082791 0.00277798 + 141 dih 3 2 16 14 210.00252793 0.10605999 + 142 dih 11 2 16 15 47.92794490 -0.00079426 + 143 dih 11 2 16 18 176.05278083 0.02966307 + 144 dih 11 2 16 17 -68.29839763 0.02312702 + 145 dih 11 2 16 1 113.84240389 -0.02957490 + 146 dih 11 2 16 8 79.27581823 -0.02461208 + 147 dih 11 2 16 14 85.01751826 0.07866993 + 148 dih 14 2 16 15 -37.08957336 -0.07946419 + 149 dih 14 2 16 18 91.03526258 -0.04900686 + 150 dih 14 2 16 17 206.68408412 -0.05554291 + 151 dih 14 2 16 1 28.82488563 -0.10824483 + 152 dih 14 2 16 8 -5.74170003 -0.10328201 + 153 dih 13 14 16 15 191.88299640 -0.05199310 + 154 dih 13 14 16 18 313.35064188 -0.02876083 + 155 dih 13 14 16 17 72.20886115 -0.03096065 + 156 dih 13 14 16 1 304.48972626 -0.17354254 + 157 dih 13 14 16 8 218.30459258 -0.11897190 + 158 dih 13 14 16 2 47.33032364 0.01889906 + 159 dih 2 14 16 15 144.55267276 -0.07089217 + 160 dih 2 14 16 18 266.02031824 -0.04765989 + 161 dih 2 14 16 17 24.87853751 -0.04985971 + 162 dih 2 14 16 1 257.15940263 -0.19244160 + 163 dih 2 14 16 8 170.97426894 -0.13787096 + +---------------------------------------------------------------------- +Geometry Convergence after Step 85 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48537817 Hartree +energy change -0.00005456 0.00018000 T +constrained gradient max 0.00372788 0.00100000 F +constrained gradient rms 0.00111693 0.00066667 F +gradient max 0.00372788 +gradient rms 0.00111693 +cart. step max 0.03518372 0.01000000 F +cart. step rms 0.01280697 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.57420188 -0.70390003 0.06758662 + 2 C 1.50265272 -1.00077412 0.85831241 + 3 C 0.89212579 -0.11833619 1.85050605 + 4 C 1.45088001 1.34588596 2.00887697 + 5 F 0.72388878 2.06168917 2.88417913 + 6 F 1.46353250 2.01775840 0.81410815 + 7 F 2.74952692 1.30497835 2.46500286 + 8 C 3.01656391 -1.60394663 -0.94054378 + 9 N 3.35946370 -2.32655331 -1.78722804 + 10 H 3.03009240 0.28160864 0.06228209 + 11 H 1.03913773 -1.98218741 0.80110200 + 12 O -0.01920695 -0.47491636 2.58238109 + 13 I -1.97463071 1.35228187 -0.63727751 + 14 I -1.00816335 -0.91314538 -1.81402251 + 15 H 5.13654111 -2.09081878 0.84090873 + 16 C 4.75232420 -1.35473155 1.53634936 + 17 H 4.14593105 -1.67522628 2.37466640 + 18 H 5.15403886 -0.34802812 1.53225252 + +Total System Charge 0.00000 + + *** GOStep86 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003452 0.000560 -0.003444 + 2 C -0.002741 -0.000756 0.002888 + 3 C -0.000355 -0.001144 -0.002374 + 4 C 0.000020 0.000405 0.000211 + 5 F -0.000070 -0.000087 0.000104 + 6 F -0.000129 -0.000221 0.000046 + 7 F -0.000212 -0.000054 -0.000156 + 8 C -0.000187 0.001477 0.002660 + 9 N 0.000513 -0.000643 -0.000781 + 10 H -0.000254 0.000154 -0.000088 + 11 H 0.000302 -0.000112 -0.000081 + 12 O 0.001025 -0.000004 0.000751 + 13 I -0.000773 0.000132 -0.001500 + 14 I 0.000513 0.000827 0.002132 + 15 H 0.000010 -0.000057 0.000269 + 16 C -0.001329 -0.000500 -0.000795 + 17 H 0.000155 0.000066 -0.000010 + 18 H 0.000061 -0.000043 0.000169 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Rebuilding optimization coordinates +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.27830E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27830 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36440431 -0.02048527 + 2 bnd 2 3 0 0 1.46146777 0.00929510 + 3 bnd 3 4 0 0 1.57519336 0.00238439 + 4 bnd 4 6 0 0 1.37078270 -0.00096301 + 5 bnd 4 5 0 0 1.34426349 -0.00011178 + 6 bnd 4 7 0 0 1.37702871 -0.00305214 + 7 bnd 1 8 0 0 1.42200384 -0.00217339 + 8 bnd 8 9 0 0 1.16473813 -0.00198572 + 9 bnd 1 10 0 0 1.08585986 0.00093980 + 10 bnd 2 11 0 0 1.08687223 0.00040522 + 11 bnd 3 12 0 0 1.22201386 -0.00417814 + 12 bnd 13 14 0 0 2.72964257 0.00031581 + 13 bnd 15 16 0 0 1.08309035 -0.00059162 + 14 bnd 16 18 0 0 1.08390186 -0.00009469 + 15 bnd 16 17 0 0 1.08314587 0.00001506 + 16 bnd 1 16 0 0 2.70648526 0.39357538 + 17 bnd 8 16 0 0 3.03479349 0.20449016 + 18 bnd 2 14 0 0 3.66786724 0.11176374 + 19 bnd 2 16 0 0 3.33847041 0.29901362 + 20 bnd 14 16 0 0 6.67856323 0.35564369 + 21 bnd 13 16 0 0 7.56997343 0.29911546 + 22 ang 2 1 8 0 121.16192623 0.01218963 + 23 ang 2 1 10 0 122.00787319 0.00451422 + 24 ang 2 1 16 0 105.37959087 -0.02477888 + 25 ang 8 1 10 0 116.12804751 -0.00050182 + 26 ang 8 1 16 0 88.97878175 -0.05936160 + 27 ang 10 1 16 0 83.28204367 -0.01264872 + 28 ang 1 2 3 0 126.16805333 -0.00193379 + 29 ang 1 2 11 0 120.05939701 0.00318874 + 30 ang 1 2 14 0 96.32538384 -0.04325137 + 31 ang 1 2 16 0 51.41328558 0.04558415 + 32 ang 3 2 11 0 113.75304732 -0.00109467 + 33 ang 3 2 14 0 101.20042042 0.04842413 + 34 ang 3 2 16 0 109.43706910 -0.01025985 + 35 ang 11 2 14 0 72.01829869 -0.00769433 + 36 ang 11 2 16 0 109.27348834 -0.02694462 + 37 ang 14 2 16 0 144.76991718 -0.01750307 + 38 ang 2 3 4 0 118.77282001 0.00295318 + 39 ang 2 3 12 0 122.81679627 -0.00330011 + 40 ang 4 3 12 0 118.39604007 0.00011605 + 41 ang 3 4 6 0 111.79280743 0.00189625 + 42 ang 3 4 5 0 111.62949532 -0.00168511 + 43 ang 3 4 7 0 109.89019606 -0.00262120 + 44 ang 6 4 5 0 108.15143766 -0.00035909 + 45 ang 6 4 7 0 107.13131429 0.00165233 + 46 ang 5 4 7 0 108.06903078 0.00127648 + 47 ang 1 8 16 0 63.08473267 0.07926009 + 48 ang 9 8 16 0 118.41531952 -0.07815609 + 49 ang 14 13 16 0 60.81486915 0.01494063 + 50 ang 13 14 2 0 87.02560055 -0.01313050 + 51 ang 13 14 16 0 98.27949692 -0.00738771 + 52 ang 15 16 18 0 119.82235869 0.00719170 + 53 ang 15 16 17 0 119.63420204 0.00873241 + 54 ang 15 16 1 0 95.76600733 -0.03340790 + 55 ang 15 16 8 0 67.85417677 -0.01345232 + 56 ang 15 16 2 0 106.67569890 -0.04479967 + 57 ang 15 16 14 0 91.65045394 -0.06305238 + 58 ang 15 16 13 0 111.95623951 -0.07781090 + 59 ang 18 16 17 0 119.02771156 0.00780723 + 60 ang 18 16 1 0 94.17891057 -0.01668732 + 61 ang 18 16 8 0 106.56855957 -0.02451442 + 62 ang 18 16 2 0 105.16032472 -0.02011622 + 63 ang 18 16 14 0 104.85446365 -0.00140391 + 64 ang 18 16 13 0 89.77830334 -0.01369884 + 65 ang 17 16 1 0 92.32799880 -0.04654029 + 66 ang 17 16 8 0 106.68920509 -0.05097322 + 67 ang 17 16 2 0 69.12129288 -0.02570627 + 68 ang 17 16 14 0 85.69575200 -0.03082603 + 69 ang 17 16 13 0 80.24400507 -0.00182310 + 70 ang 1 16 14 0 10.79866860 0.01110084 + 71 ang 1 16 13 0 16.86856140 -0.05003674 + 72 ang 8 16 2 0 44.45545636 -0.03678244 + 73 ang 8 16 14 0 26.18974070 -0.04537514 + 74 ang 8 16 13 0 44.50045115 -0.06731670 + 75 ang 2 16 14 0 18.47025173 0.00425193 + 76 ang 2 16 13 0 16.00635200 0.00151222 + 77 dih 8 1 2 3 185.11427156 -0.06269310 + 78 dih 8 1 2 11 6.82526796 -0.06971045 + 79 dih 8 1 2 14 -66.03413740 -0.03589243 + 80 dih 8 1 2 16 98.32179688 -0.08437555 + 81 dih 10 1 2 3 -4.86089224 0.05142082 + 82 dih 10 1 2 11 176.85010416 0.04440348 + 83 dih 10 1 2 14 103.99069880 0.07822149 + 84 dih 10 1 2 16 268.34663309 0.02973837 + 85 dih 16 1 2 3 86.79247468 0.02168245 + 86 dih 16 1 2 11 268.50347108 0.01466510 + 87 dih 16 1 2 14 195.64406571 0.04848312 + 88 dih 1 2 3 4 3.01618753 -0.00981065 + 89 dih 1 2 3 12 184.41717846 0.00145731 + 90 dih 11 2 3 4 181.39827923 -0.00310957 + 91 dih 11 2 3 12 2.79927016 0.00815840 + 92 dih 14 2 3 4 256.52435378 0.00786278 + 93 dih 14 2 3 12 77.92534471 0.01913075 + 94 dih 16 2 3 4 58.86998512 0.04027079 + 95 dih 16 2 3 12 240.27097604 0.05153876 + 96 dih 2 3 4 6 54.00505476 -0.01711906 + 97 dih 2 3 4 5 175.30119359 -0.01743553 + 98 dih 2 3 4 7 -64.81215876 -0.01866535 + 99 dih 12 3 4 6 232.66662320 -0.02793487 + 100 dih 12 3 4 5 -6.03723798 -0.02825134 + 101 dih 12 3 4 7 113.84940967 -0.02948116 + 102 dih 2 1 8 16 252.59023481 0.06447000 + 103 dih 10 1 8 16 82.00649262 -0.04363884 + 104 dih 16 13 14 2 12.45297705 0.01262875 + 105 dih 2 1 16 15 119.76168760 -0.01293513 + 106 dih 2 1 16 18 240.32910551 -0.01313706 + 107 dih 2 1 16 17 -0.33699553 -0.01170633 + 108 dih 2 1 16 8 122.13114995 -0.00959908 + 109 dih 2 1 16 14 51.77973868 0.13672759 + 110 dih 2 1 16 13 -44.40487605 -0.05203165 + 111 dih 8 1 16 15 -2.36946235 -0.00333606 + 112 dih 8 1 16 18 118.19795556 -0.00353798 + 113 dih 8 1 16 17 237.53185452 -0.00210725 + 114 dih 8 1 16 2 237.86885005 0.00959908 + 115 dih 8 1 16 14 -70.35141126 0.14632667 + 116 dih 8 1 16 13 193.46397400 -0.04243258 + 117 dih 10 1 16 15 241.16922891 -0.01215986 + 118 dih 10 1 16 18 1.73664682 -0.01236178 + 119 dih 10 1 16 17 121.07054578 -0.01093106 + 120 dih 10 1 16 8 243.53869126 -0.00882380 + 121 dih 10 1 16 2 121.40754131 0.00077527 + 122 dih 10 1 16 14 173.18727999 0.13750286 + 123 dih 10 1 16 13 77.00266526 -0.05125638 + 124 dih 1 8 16 15 177.45464516 -0.00397737 + 125 dih 1 8 16 18 -66.49913066 0.00960666 + 126 dih 1 8 16 17 61.65020814 -0.02730161 + 127 dih 1 8 16 2 28.45527272 -0.00271437 + 128 dih 1 8 16 14 23.56557613 0.04283737 + 129 dih 1 8 16 13 5.53148378 -0.02651097 + 130 dih 9 8 16 15 -3.09988525 -0.00944252 + 131 dih 9 8 16 18 112.94633893 0.00414151 + 132 dih 9 8 16 17 241.09567774 -0.03276677 + 133 dih 9 8 16 1 179.44546960 -0.00546516 + 134 dih 9 8 16 2 207.90074232 -0.00817953 + 135 dih 9 8 16 14 203.01104573 0.03737222 + 136 dih 9 8 16 13 184.97695337 -0.03197613 + 137 dih 1 2 14 13 249.16468870 0.08820036 + 138 dih 1 2 14 16 21.43210513 0.07251053 + 139 dih 3 2 14 13 18.01211488 0.08590129 + 140 dih 3 2 14 16 150.27953132 0.07021145 + 141 dih 11 2 14 13 129.56957418 0.07098434 + 142 dih 11 2 14 16 261.83699061 0.05529451 + 143 dih 16 2 14 13 227.73258357 0.01568984 + 144 dih 1 2 16 15 -64.37234398 0.00552386 + 145 dih 1 2 16 18 63.87286348 -0.02388595 + 146 dih 1 2 16 17 179.63961859 -0.01259229 + 147 dih 1 2 16 8 -34.50493086 -0.00411976 + 148 dih 1 2 16 14 -27.68536139 -0.08035179 + 149 dih 1 2 16 13 47.42138586 -0.12750969 + 150 dih 3 2 16 15 174.35850708 0.00389071 + 151 dih 3 2 16 18 -57.39628546 -0.02551911 + 152 dih 3 2 16 17 58.37046966 -0.01422544 + 153 dih 3 2 16 1 238.73085106 -0.00163315 + 154 dih 3 2 16 8 204.22592021 -0.00575292 + 155 dih 3 2 16 14 211.04548968 -0.08198494 + 156 dih 3 2 16 13 -73.84776307 -0.12914284 + 157 dih 11 2 16 15 49.19620432 0.03047408 + 158 dih 11 2 16 18 177.44141177 0.00106426 + 159 dih 11 2 16 17 -66.79183311 0.01235793 + 160 dih 11 2 16 1 113.56854830 0.02495021 + 161 dih 11 2 16 8 79.06361744 0.02083045 + 162 dih 11 2 16 14 85.88318691 -0.05540157 + 163 dih 11 2 16 13 160.98993416 -0.10255947 + 164 dih 14 2 16 15 -36.68698260 0.08587565 + 165 dih 14 2 16 18 91.55822486 0.05646583 + 166 dih 14 2 16 17 207.32497998 0.06775950 + 167 dih 14 2 16 1 27.68536139 0.08035179 + 168 dih 14 2 16 8 -6.81956947 0.07623202 + 169 dih 14 2 16 13 75.10674725 -0.04715790 + 170 dih 13 14 16 15 193.38541366 0.08643288 + 171 dih 13 14 16 18 -45.12368839 0.07300584 + 172 dih 13 14 16 17 73.78840467 0.07295321 + 173 dih 13 14 16 1 -53.94727438 0.22762154 + 174 dih 13 14 16 8 217.45285038 0.12583674 + 175 dih 13 14 16 2 48.31397305 0.01404000 + 176 dih 2 14 16 15 145.07144061 0.07239288 + 177 dih 2 14 16 18 266.56233856 0.05896584 + 178 dih 2 14 16 17 25.47443162 0.05891321 + 179 dih 2 14 16 1 257.73875257 0.21358154 + 180 dih 2 14 16 8 169.13887733 0.11179674 + 181 dih 2 14 16 13 -48.31397305 -0.01404000 + 182 dih 14 13 16 15 14.44795978 0.08596855 + 183 dih 14 13 16 18 136.76798160 0.06793828 + 184 dih 14 13 16 17 256.30737169 0.07882295 + 185 dih 14 13 16 1 31.46704235 0.03520205 + 186 dih 14 13 16 8 22.51390820 0.05824447 + 187 dih 14 13 16 2 -59.09567968 -0.03334696 + +---------------------------------------------------------------------- +Geometry Convergence after Step 86 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48542190 Hartree +energy change -0.00004373 0.00018000 T +constrained gradient max 0.00345106 0.00100000 F +constrained gradient rms 0.00115056 0.00066667 F +gradient max 0.00345106 +gradient rms 0.00115056 +cart. step max 0.03153899 0.01000000 F +cart. step rms 0.01049594 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.57692092 -0.71301908 0.07237067 + 2 C 1.50169942 -1.00511649 0.86274164 + 3 C 0.89317703 -0.11928775 1.85218958 + 4 C 1.45936205 1.34190419 2.01190607 + 5 F 0.73316753 2.06237379 2.88402837 + 6 F 1.48070160 2.01375507 0.81708019 + 7 F 2.75613340 1.29437558 2.47316241 + 8 C 3.01044532 -1.61387762 -0.93909818 + 9 N 3.34588840 -2.33782261 -1.78742962 + 10 H 3.03053571 0.27335064 0.06052234 + 11 H 1.03572319 -1.98541115 0.80692521 + 12 O -0.02260170 -0.47019857 2.58172578 + 13 I -1.95955572 1.34428725 -0.63188385 + 14 I -0.98376592 -0.90865043 -1.82406343 + 15 H 5.13778258 -2.06127630 0.82916762 + 16 C 4.73504873 -1.33830711 1.52799409 + 17 H 4.13573814 -1.67934405 2.36333006 + 18 H 5.12249987 -0.32609712 1.53877358 + +Total System Charge 0.00000 + + *** GOStep87 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003930 0.000632 -0.003751 + 2 C -0.003516 -0.001030 0.002906 + 3 C -0.000364 -0.001112 -0.002265 + 4 C -0.000010 0.000276 0.000244 + 5 F -0.000035 -0.000038 0.000081 + 6 F -0.000109 -0.000157 0.000079 + 7 F -0.000206 -0.000010 -0.000167 + 8 C -0.000163 0.001279 0.002232 + 9 N 0.000371 -0.000363 -0.000413 + 10 H -0.000214 0.000147 -0.000082 + 11 H 0.000282 -0.000098 -0.000042 + 12 O 0.001055 0.000060 0.000670 + 13 I -0.000703 0.000050 -0.001509 + 14 I 0.000503 0.000896 0.002231 + 15 H -0.000012 -0.000084 0.000300 + 16 C -0.001033 -0.000472 -0.000665 + 17 H 0.000126 0.000051 -0.000005 + 18 H 0.000096 -0.000027 0.000156 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.27770E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.27770 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36605579 -0.02048527 + 2 bnd 2 3 0 0 1.46082144 0.00929510 + 3 bnd 3 4 0 0 1.57516880 0.00238439 + 4 bnd 4 6 0 0 1.37092956 -0.00096301 + 5 bnd 4 5 0 0 1.34425899 -0.00011178 + 6 bnd 4 7 0 0 1.37718274 -0.00305214 + 7 bnd 1 8 0 0 1.42216693 -0.00217339 + 8 bnd 8 9 0 0 1.16459634 -0.00198572 + 9 bnd 1 10 0 0 1.08574029 0.00093980 + 10 bnd 2 11 0 0 1.08684265 0.00040522 + 11 bnd 3 12 0 0 1.22229790 -0.00417814 + 12 bnd 13 14 0 0 2.72931971 0.00031581 + 13 bnd 15 16 0 0 1.08316085 -0.00059162 + 14 bnd 16 18 0 0 1.08388359 -0.00009469 + 15 bnd 16 17 0 0 1.08317384 0.00001506 + 16 bnd 1 16 0 0 2.67718887 0.39357538 + 17 bnd 8 16 0 0 3.02270413 0.20449016 + 18 bnd 2 14 0 0 3.66138841 0.11176374 + 19 bnd 2 16 0 0 3.31784938 0.29901362 + 20 bnd 14 16 0 0 6.64272048 0.35564369 + 21 bnd 13 16 0 0 7.52855324 0.29911546 + 22 ang 2 1 8 0 121.06322132 0.01218963 + 23 ang 2 1 10 0 121.96585969 0.00451422 + 24 ang 2 1 16 0 105.66258749 -0.02477888 + 25 ang 8 1 10 0 116.12605392 -0.00050182 + 26 ang 8 1 16 0 89.60001701 -0.05936160 + 27 ang 10 1 16 0 83.18455134 -0.01264872 + 28 ang 1 2 3 0 126.16399563 -0.00193379 + 29 ang 1 2 11 0 120.04054392 0.00318874 + 30 ang 1 2 14 0 95.97534700 -0.04325137 + 31 ang 1 2 16 0 50.98153283 0.04558415 + 32 ang 3 2 11 0 113.77403534 -0.00109467 + 33 ang 3 2 14 0 101.43653507 0.04842413 + 34 ang 3 2 16 0 109.33194583 -0.01025985 + 35 ang 11 2 14 0 72.24383548 -0.00769433 + 36 ang 11 2 16 0 109.72720961 -0.02694462 + 37 ang 14 2 16 0 144.22558433 -0.01750307 + 38 ang 2 3 4 0 118.78085200 0.00295318 + 39 ang 2 3 12 0 122.83860778 -0.00330011 + 40 ang 4 3 12 0 118.36610254 0.00011605 + 41 ang 3 4 6 0 111.82867139 0.00189625 + 42 ang 3 4 5 0 111.64064730 -0.00168511 + 43 ang 3 4 7 0 109.90142120 -0.00262120 + 44 ang 6 4 5 0 108.13081715 -0.00035909 + 45 ang 6 4 7 0 107.10719037 0.00165233 + 46 ang 5 4 7 0 108.05204421 0.00127648 + 47 ang 1 8 16 0 62.33430001 0.07926009 + 48 ang 9 8 16 0 119.13523198 -0.07815609 + 49 ang 14 13 16 0 60.87400024 0.01494063 + 50 ang 13 14 2 0 86.78449231 -0.01313050 + 51 ang 13 14 16 0 98.09215299 -0.00738771 + 52 ang 15 16 18 0 119.79057607 0.00719170 + 53 ang 15 16 17 0 119.54611314 0.00873241 + 54 ang 15 16 1 0 96.01733590 -0.03340790 + 55 ang 15 16 8 0 67.95748567 -0.01345232 + 56 ang 15 16 2 0 107.45827819 -0.04479967 + 57 ang 15 16 14 0 92.16076793 -0.06305238 + 58 ang 15 16 13 0 112.54224255 -0.07781090 + 59 ang 18 16 17 0 118.95631534 0.00780723 + 60 ang 18 16 1 0 94.32706507 -0.01668732 + 61 ang 18 16 8 0 107.28995451 -0.02451442 + 62 ang 18 16 2 0 104.86679482 -0.02011622 + 63 ang 18 16 14 0 104.61734216 -0.00140391 + 64 ang 18 16 13 0 89.31023402 -0.01369884 + 65 ang 17 16 1 0 92.68397671 -0.04654029 + 66 ang 17 16 8 0 106.56205484 -0.05097322 + 67 ang 17 16 2 0 69.33203343 -0.02570627 + 68 ang 17 16 14 0 86.16913243 -0.03082603 + 69 ang 17 16 13 0 80.87635286 -0.00182310 + 70 ang 1 16 14 0 10.43082935 0.01110084 + 71 ang 1 16 13 0 17.05330360 -0.05003674 + 72 ang 8 16 2 0 44.72317301 -0.03678244 + 73 ang 8 16 14 0 26.21234178 -0.04537514 + 74 ang 8 16 13 0 44.84463884 -0.06731670 + 75 ang 2 16 14 0 18.79735843 0.00425193 + 76 ang 2 16 13 0 16.28302468 0.00151222 + 77 dih 8 1 2 3 185.53265558 -0.06269310 + 78 dih 8 1 2 11 7.32565259 -0.06971045 + 79 dih 8 1 2 14 -65.59569289 -0.03589243 + 80 dih 8 1 2 16 99.23176757 -0.08437555 + 81 dih 10 1 2 3 -5.40064599 0.05142082 + 82 dih 10 1 2 11 176.39235102 0.04440348 + 83 dih 10 1 2 14 103.47100554 0.07822149 + 84 dih 10 1 2 16 268.29846600 0.02973837 + 85 dih 16 1 2 3 86.30088801 0.02168245 + 86 dih 16 1 2 11 268.09388502 0.01466510 + 87 dih 16 1 2 14 195.17253954 0.04848312 + 88 dih 1 2 3 4 2.86567730 -0.00981065 + 89 dih 1 2 3 12 184.27167780 0.00145731 + 90 dih 11 2 3 4 181.16963584 -0.00310957 + 91 dih 11 2 3 12 2.57563634 0.00815840 + 92 dih 14 2 3 4 256.63999926 0.00786278 + 93 dih 14 2 3 12 78.04599976 0.01913075 + 94 dih 16 2 3 4 58.11618724 0.04027079 + 95 dih 16 2 3 12 239.52218774 0.05153876 + 96 dih 2 3 4 6 53.96400144 -0.01711906 + 97 dih 2 3 4 5 175.26685325 -0.01743553 + 98 dih 2 3 4 7 -64.85314253 -0.01866535 + 99 dih 12 3 4 6 232.62149310 -0.02793487 + 100 dih 12 3 4 5 -6.07565510 -0.02825134 + 101 dih 12 3 4 7 113.80434912 -0.02948116 + 102 dih 2 1 8 16 251.88231867 0.06447000 + 103 dih 10 1 8 16 82.20647014 -0.04363884 + 104 dih 16 13 14 2 12.69551197 0.01262875 + 105 dih 2 1 16 15 121.12118584 -0.01293513 + 106 dih 2 1 16 18 241.71761754 -0.01313706 + 107 dih 2 1 16 17 1.03236266 -0.01170633 + 108 dih 2 1 16 8 122.27188272 -0.00959908 + 109 dih 2 1 16 14 52.41767581 0.13672759 + 110 dih 2 1 16 13 -45.01088254 -0.05203165 + 111 dih 8 1 16 15 -1.15069689 -0.00333606 + 112 dih 8 1 16 18 119.44573481 -0.00353798 + 113 dih 8 1 16 17 238.76047994 -0.00210725 + 114 dih 8 1 16 2 237.72811728 0.00959908 + 115 dih 8 1 16 14 -69.85420691 0.14632667 + 116 dih 8 1 16 13 192.71723473 -0.04243258 + 117 dih 10 1 16 15 242.46904746 -0.01215986 + 118 dih 10 1 16 18 3.06547916 -0.01236178 + 119 dih 10 1 16 17 122.38022428 -0.01093106 + 120 dih 10 1 16 8 243.61974435 -0.00882380 + 121 dih 10 1 16 2 121.34786162 0.00077527 + 122 dih 10 1 16 14 173.76553744 0.13750286 + 123 dih 10 1 16 13 76.33697908 -0.05125638 + 124 dih 1 8 16 15 178.76538842 -0.00397737 + 125 dih 1 8 16 18 -65.42727457 0.00960666 + 126 dih 1 8 16 17 63.00378587 -0.02730161 + 127 dih 1 8 16 2 28.44741773 -0.00271437 + 128 dih 1 8 16 14 22.63214890 0.04283737 + 129 dih 1 8 16 13 5.25266724 -0.02651097 + 130 dih 9 8 16 15 -1.74101870 -0.00944252 + 131 dih 9 8 16 18 114.06631830 0.00414151 + 132 dih 9 8 16 17 242.49737875 -0.03276677 + 133 dih 9 8 16 1 179.49359288 -0.00546516 + 134 dih 9 8 16 2 207.94101061 -0.00817953 + 135 dih 9 8 16 14 202.12574178 0.03737222 + 136 dih 9 8 16 13 184.74626012 -0.03197613 + 137 dih 1 2 14 13 248.52914594 0.08820036 + 138 dih 1 2 14 16 20.35536333 0.07251053 + 139 dih 3 2 14 13 17.32266710 0.08590129 + 140 dih 3 2 14 16 149.14888449 0.07021145 + 141 dih 11 2 14 13 128.85889869 0.07098434 + 142 dih 11 2 14 16 260.68511608 0.05529451 + 143 dih 16 2 14 13 228.17378261 0.01568984 + 144 dih 1 2 16 15 -63.18532308 0.00552386 + 145 dih 1 2 16 18 65.30243368 -0.02388595 + 146 dih 1 2 16 17 181.10217210 -0.01259229 + 147 dih 1 2 16 8 -34.42446150 -0.00411976 + 148 dih 1 2 16 14 -26.44081209 -0.08035179 + 149 dih 1 2 16 13 47.70817202 -0.12750969 + 150 dih 3 2 16 15 175.44087030 0.00389071 + 151 dih 3 2 16 18 -56.07137294 -0.02551911 + 152 dih 3 2 16 17 59.72836549 -0.01422544 + 153 dih 3 2 16 1 238.62619338 -0.00163315 + 154 dih 3 2 16 8 204.20173189 -0.00575292 + 155 dih 3 2 16 14 212.18538129 -0.08198494 + 156 dih 3 2 16 13 -73.66563460 -0.12914284 + 157 dih 11 2 16 15 50.01455896 0.03047408 + 158 dih 11 2 16 18 178.50231572 0.00106426 + 159 dih 11 2 16 17 -65.69794586 0.01235793 + 160 dih 11 2 16 1 113.19988204 0.02495021 + 161 dih 11 2 16 8 78.77542054 0.02083045 + 162 dih 11 2 16 14 86.75906994 -0.05540157 + 163 dih 11 2 16 13 160.90805406 -0.10255947 + 164 dih 14 2 16 15 -36.74451099 0.08587565 + 165 dih 14 2 16 18 91.74324577 0.05646583 + 166 dih 14 2 16 17 207.54298420 0.06775950 + 167 dih 14 2 16 1 26.44081209 0.08035179 + 168 dih 14 2 16 8 -7.98364940 0.07623202 + 169 dih 14 2 16 13 74.14898412 -0.04715790 + 170 dih 13 14 16 15 193.89207748 0.08643288 + 171 dih 13 14 16 18 -44.53013131 0.07300584 + 172 dih 13 14 16 17 74.41644402 0.07295321 + 173 dih 13 14 16 1 -54.11639565 0.22762154 + 174 dih 13 14 16 8 215.93513019 0.12583674 + 175 dih 13 14 16 2 48.71876724 0.01404000 + 176 dih 2 14 16 15 145.17331025 0.07239288 + 177 dih 2 14 16 18 266.75110146 0.05896584 + 178 dih 2 14 16 17 25.69767678 0.05891321 + 179 dih 2 14 16 1 257.16483711 0.21358154 + 180 dih 2 14 16 8 167.21636295 0.11179674 + 181 dih 2 14 16 13 -48.71876724 -0.01404000 + 182 dih 14 13 16 15 15.05643266 0.08596855 + 183 dih 14 13 16 18 137.26294278 0.06793828 + 184 dih 14 13 16 17 256.75581526 0.07882295 + 185 dih 14 13 16 1 30.01273645 0.03520205 + 186 dih 14 13 16 8 21.56705047 0.05824447 + 187 dih 14 13 16 2 -59.72538856 -0.03334696 + +---------------------------------------------------------------------- +Geometry Convergence after Step 87 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48544942 Hartree +energy change -0.00002753 0.00018000 T +constrained gradient max 0.00392314 0.00100000 F +constrained gradient rms 0.00120199 0.00066667 F +gradient max 0.00392314 +gradient rms 0.00120199 +cart. step max 0.03155451 0.01000000 F +cart. step rms 0.01063640 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.57837278 -0.72183234 0.07672681 + 2 C 1.50005253 -1.00937643 0.86741572 + 3 C 0.89416801 -0.12016527 1.85459949 + 4 C 1.46793787 1.33792953 2.01551349 + 5 F 0.74281876 2.06310652 2.88461448 + 6 F 1.49776604 2.00971850 0.82066657 + 7 F 2.76284528 1.28363302 2.48162782 + 8 C 3.00330070 -1.62381375 -0.93761010 + 9 N 3.33159479 -2.34929894 -1.78721125 + 10 H 3.02980330 0.26530786 0.05828100 + 11 H 1.03163710 -1.98857770 0.81336918 + 12 O -0.02545547 -0.46546834 2.58241025 + 13 I -1.94314391 1.33656042 -0.62937340 + 14 I -0.95942492 -0.90501144 -1.83537541 + 15 H 5.13997207 -2.03042952 0.81677458 + 16 C 4.71883997 -1.32193487 1.51967829 + 17 H 4.12687032 -1.68441552 2.35124800 + 18 H 5.09094536 -0.30429349 1.54608703 + +Total System Charge 0.00000 + + *** GOStep88 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.004250 0.000780 -0.004162 + 2 C -0.004254 -0.001394 0.002887 + 3 C -0.000418 -0.001069 -0.002105 + 4 C -0.000015 0.000158 0.000278 + 5 F -0.000002 0.000000 0.000056 + 6 F -0.000096 -0.000101 0.000112 + 7 F -0.000192 0.000008 -0.000186 + 8 C -0.000124 0.001036 0.001817 + 9 N 0.000228 -0.000068 -0.000026 + 10 H -0.000123 0.000111 -0.000034 + 11 H 0.000244 -0.000087 0.000013 + 12 O 0.001115 0.000122 0.000570 + 13 I -0.000622 -0.000072 -0.001542 + 14 I 0.000468 0.000998 0.002343 + 15 H -0.000025 -0.000103 0.000321 + 16 C -0.000606 -0.000370 -0.000483 + 17 H 0.000069 0.000033 0.000005 + 18 H 0.000104 0.000020 0.000140 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28037E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28037 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36771528 -0.01655496 + 2 bnd 2 3 0 0 1.46024804 0.00869271 + 3 bnd 3 4 0 0 1.57516527 0.00211310 + 4 bnd 4 6 0 0 1.37107596 -0.00122917 + 5 bnd 4 5 0 0 1.34425293 -0.00009329 + 6 bnd 4 7 0 0 1.37731473 -0.00301517 + 7 bnd 1 8 0 0 1.42232681 -0.00412429 + 8 bnd 8 9 0 0 1.16444317 -0.00211405 + 9 bnd 1 10 0 0 1.08562219 0.00106480 + 10 bnd 2 11 0 0 1.08681607 0.00040900 + 11 bnd 3 12 0 0 1.22255881 -0.00443896 + 12 bnd 13 14 0 0 2.72888041 -0.00024702 + 13 bnd 15 16 0 0 1.08323153 -0.00073922 + 14 bnd 16 18 0 0 1.08386061 0.00011701 + 15 bnd 16 17 0 0 1.08320288 0.00007717 + 16 bnd 1 16 0 0 2.65025127 0.39784955 + 17 bnd 8 16 0 0 3.01205446 0.19766126 + 18 bnd 2 14 0 0 3.65581746 0.10429356 + 19 bnd 2 16 0 0 3.29905014 0.30052172 + 20 bnd 14 16 0 0 6.60854770 0.36970525 + 21 bnd 13 16 0 0 7.48786015 0.33781988 + 22 ang 2 1 8 0 120.96395233 0.01173077 + 23 ang 2 1 10 0 121.92641106 0.00536096 + 24 ang 2 1 16 0 105.92601981 -0.02719603 + 25 ang 8 1 10 0 116.12198972 0.00019346 + 26 ang 8 1 16 0 90.19475994 -0.06341895 + 27 ang 10 1 16 0 83.06757955 -0.01240506 + 28 ang 1 2 3 0 126.15186687 -0.00125364 + 29 ang 1 2 11 0 120.03133458 0.00357533 + 30 ang 1 2 14 0 95.56663253 -0.03384163 + 31 ang 1 2 16 0 50.57919152 0.04716517 + 32 ang 3 2 11 0 113.79329297 -0.00209467 + 33 ang 3 2 14 0 101.72882724 0.03662352 + 34 ang 3 2 16 0 109.19934976 -0.00529486 + 35 ang 11 2 14 0 72.48223685 -0.00846586 + 36 ang 11 2 16 0 110.18078568 -0.03106974 + 37 ang 14 2 16 0 143.63589560 -0.00760465 + 38 ang 2 3 4 0 118.79063497 0.00300172 + 39 ang 2 3 12 0 122.85891779 -0.00366290 + 40 ang 4 3 12 0 118.33565562 0.00043292 + 41 ang 3 4 6 0 111.86706202 0.00152627 + 42 ang 3 4 5 0 111.64952203 -0.00115153 + 43 ang 3 4 7 0 109.91013495 -0.00241638 + 44 ang 6 4 5 0 108.11002202 -0.00048587 + 45 ang 6 4 7 0 107.08475367 0.00145001 + 46 ang 5 4 7 0 108.03592226 0.00121175 + 47 ang 1 8 16 0 61.62747039 0.08310934 + 48 ang 9 8 16 0 119.80852042 -0.08166755 + 49 ang 14 13 16 0 60.95311023 0.01059624 + 50 ang 13 14 2 0 86.51635591 -0.00521495 + 51 ang 13 14 16 0 97.88560829 -0.00164919 + 52 ang 15 16 18 0 119.76443904 0.00657130 + 53 ang 15 16 17 0 119.45542917 0.00875196 + 54 ang 15 16 1 0 96.24586428 -0.03273955 + 55 ang 15 16 8 0 68.06817602 -0.01241831 + 56 ang 15 16 2 0 108.23936012 -0.05436390 + 57 ang 15 16 14 0 92.62942874 -0.06417193 + 58 ang 15 16 13 0 113.07119195 -0.07804268 + 59 ang 18 16 17 0 118.88865052 0.00822363 + 60 ang 18 16 1 0 94.47044411 -0.01695525 + 61 ang 18 16 8 0 108.03005021 -0.03676769 + 62 ang 18 16 2 0 104.52639626 -0.00928898 + 63 ang 18 16 14 0 104.36643175 0.00251297 + 64 ang 18 16 13 0 88.80200163 -0.00270049 + 65 ang 17 16 1 0 93.00209293 -0.04617389 + 66 ang 17 16 8 0 106.34963393 -0.03911323 + 67 ang 17 16 2 0 69.53002102 -0.02610204 + 68 ang 17 16 14 0 86.63420347 -0.03286799 + 69 ang 17 16 13 0 81.54221199 -0.01214550 + 70 ang 1 16 14 0 10.05100020 0.01529151 + 71 ang 1 16 13 0 17.21091177 -0.04721888 + 72 ang 8 16 2 0 44.96789465 -0.03638370 + 73 ang 8 16 14 0 26.20287803 -0.04009356 + 74 ang 8 16 13 0 45.14633604 -0.06499078 + 75 ang 2 16 14 0 19.14727763 -0.00116190 + 76 ang 2 16 13 0 16.57631527 -0.00160573 + 77 dih 8 1 2 3 185.89145020 -0.06131672 + 78 dih 8 1 2 11 7.76911272 -0.07124422 + 79 dih 8 1 2 14 -65.19429256 -0.04188648 + 80 dih 8 1 2 16 100.09802531 -0.09108734 + 81 dih 10 1 2 3 -5.92048148 0.06049531 + 82 dih 10 1 2 11 175.95718103 0.05056781 + 83 dih 10 1 2 14 102.99377575 0.07992556 + 84 dih 10 1 2 16 268.28609363 0.03072469 + 85 dih 16 1 2 3 85.79342489 0.02977062 + 86 dih 16 1 2 11 267.67108741 0.01984312 + 87 dih 16 1 2 14 194.70768213 0.04920086 + 88 dih 1 2 3 4 2.70365758 -0.01170522 + 89 dih 1 2 3 12 184.12722163 -0.00056977 + 90 dih 11 2 3 4 180.92710347 -0.00223364 + 91 dih 11 2 3 12 2.35066752 0.00890180 + 92 dih 14 2 3 4 256.77860926 0.00305246 + 93 dih 14 2 3 12 78.20217331 0.01418791 + 94 dih 16 2 3 4 57.36984653 0.04348784 + 95 dih 16 2 3 12 238.79341058 0.05462329 + 96 dih 2 3 4 6 53.90241936 -0.01107713 + 97 dih 2 3 4 5 175.21195728 -0.01144027 + 98 dih 2 3 4 7 -64.91673672 -0.01227077 + 99 dih 12 3 4 6 232.54384172 -0.02177581 + 100 dih 12 3 4 5 -6.14662037 -0.02213895 + 101 dih 12 3 4 7 113.72468563 -0.02296945 + 102 dih 2 1 8 16 251.21366181 0.06995189 + 103 dih 10 1 8 16 82.37070015 -0.04544684 + 104 dih 16 13 14 2 12.96000037 0.00860036 + 105 dih 2 1 16 15 122.54807988 -0.04262958 + 106 dih 2 1 16 18 243.17729749 -0.04340787 + 107 dih 2 1 16 17 2.47512641 -0.04154246 + 108 dih 2 1 16 8 122.41230391 -0.01171919 + 109 dih 2 1 16 14 53.22175385 0.10797443 + 110 dih 2 1 16 13 -45.68365543 -0.03943185 + 111 dih 8 1 16 15 0.13577597 -0.03091039 + 112 dih 8 1 16 18 120.76499358 -0.03168868 + 113 dih 8 1 16 17 240.06282250 -0.02982327 + 114 dih 8 1 16 2 237.58769609 0.01171919 + 115 dih 8 1 16 14 -69.19055006 0.11969362 + 116 dih 8 1 16 13 191.90404066 -0.02771266 + 117 dih 10 1 16 15 243.83293864 -0.04098711 + 118 dih 10 1 16 18 4.46215625 -0.04176540 + 119 dih 10 1 16 17 123.75998517 -0.03989999 + 120 dih 10 1 16 8 243.69716267 -0.01007673 + 121 dih 10 1 16 2 121.28485876 0.00164247 + 122 dih 10 1 16 14 174.50661262 0.10961690 + 123 dih 10 1 16 13 75.60120333 -0.03778939 + 124 dih 1 8 16 15 180.14550004 -0.03357952 + 125 dih 1 8 16 18 -64.27630344 -0.01676457 + 126 dih 1 8 16 17 64.40273734 -0.05342364 + 127 dih 1 8 16 2 28.43964523 -0.00115610 + 128 dih 1 8 16 14 21.68295327 0.05188435 + 129 dih 1 8 16 13 4.93903708 -0.01988596 + 130 dih 9 8 16 15 -0.31764016 -0.03566324 + 131 dih 9 8 16 18 115.26055636 -0.01884830 + 132 dih 9 8 16 17 243.93959715 -0.05550736 + 133 dih 9 8 16 1 179.53685980 -0.00208373 + 134 dih 9 8 16 2 207.97650504 -0.00323983 + 135 dih 9 8 16 14 201.21981308 0.04980063 + 136 dih 9 8 16 13 184.47589688 -0.02196969 + 137 dih 1 2 14 13 247.95342471 0.09059873 + 138 dih 1 2 14 16 19.31660617 0.07951382 + 139 dih 3 2 14 13 16.67945146 0.08869373 + 140 dih 3 2 14 16 148.04263292 0.07760881 + 141 dih 11 2 14 13 128.18234010 0.07585169 + 142 dih 11 2 14 16 259.54552156 0.06476678 + 143 dih 16 2 14 13 228.63681855 0.01108491 + 144 dih 1 2 16 15 -61.91669882 -0.02375891 + 145 dih 1 2 16 18 66.79091328 -0.05302577 + 146 dih 1 2 16 17 182.63843705 -0.04449981 + 147 dih 1 2 16 8 -34.33877240 -0.00502549 + 148 dih 1 2 16 14 -25.22559102 -0.08850346 + 149 dih 1 2 16 13 47.90821693 -0.11956756 + 150 dih 3 2 16 15 176.59079665 -0.02257930 + 151 dih 3 2 16 18 -54.70159125 -0.05184616 + 152 dih 3 2 16 17 61.14593252 -0.04332020 + 153 dih 3 2 16 1 238.50749548 0.00117962 + 154 dih 3 2 16 8 204.16872307 -0.00384587 + 155 dih 3 2 16 14 213.28190445 -0.08732384 + 156 dih 3 2 16 13 -73.58428759 -0.11838794 + 157 dih 11 2 16 15 50.91983561 0.00470067 + 158 dih 11 2 16 18 179.62744771 -0.02456619 + 159 dih 11 2 16 17 -64.52502852 -0.01604023 + 160 dih 11 2 16 1 112.83653443 0.02845958 + 161 dih 11 2 16 8 78.49776203 0.02343409 + 162 dih 11 2 16 14 87.61094341 -0.06004387 + 163 dih 11 2 16 13 160.74475137 -0.09110797 + 164 dih 14 2 16 15 -36.69110780 0.06474454 + 165 dih 14 2 16 18 92.01650430 0.03547768 + 166 dih 14 2 16 17 207.86402807 0.04400364 + 167 dih 14 2 16 1 25.22559102 0.08850346 + 168 dih 14 2 16 8 -9.11318138 0.08347797 + 169 dih 14 2 16 13 73.13380795 -0.03106410 + 170 dih 13 14 16 15 194.52278765 0.06134701 + 171 dih 13 14 16 18 -43.82489377 0.04766744 + 172 dih 13 14 16 17 75.15496936 0.04774952 + 173 dih 13 14 16 1 -54.07363248 0.20368594 + 174 dih 13 14 16 8 214.45451469 0.13614402 + 175 dih 13 14 16 2 49.13914677 0.01073970 + 176 dih 2 14 16 15 145.38364088 0.05060732 + 177 dih 2 14 16 18 267.03595946 0.03692774 + 178 dih 2 14 16 17 26.01582260 0.03700982 + 179 dih 2 14 16 1 256.78722076 0.19294624 + 180 dih 2 14 16 8 165.31536793 0.12540433 + 181 dih 2 14 16 13 -49.13914677 -0.01073970 + 182 dih 14 13 16 15 15.79987769 0.05879184 + 183 dih 14 13 16 18 137.85962281 0.04523657 + 184 dih 14 13 16 17 257.30786613 0.05539985 + 185 dih 14 13 16 1 28.53056051 0.05362476 + 186 dih 14 13 16 8 20.63316028 0.06729182 + 187 dih 14 13 16 2 -60.40187483 -0.01951746 + +---------------------------------------------------------------------- +Geometry Convergence after Step 88 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48548271 Hartree +energy change -0.00003329 0.00018000 T +constrained gradient max 0.00425553 0.00100000 F +constrained gradient rms 0.00126788 0.00066667 F +gradient max 0.00425553 +gradient rms 0.00126788 +cart. step max 0.03737100 0.01000000 F +cart. step rms 0.01094007 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56128713 -0.72034376 0.07277451 + 2 C 1.49037966 -1.00783997 0.87211578 + 3 C 0.89323250 -0.11793077 1.86511757 + 4 C 1.47140655 1.33882881 2.02517344 + 5 F 0.74950885 2.06556844 2.89560981 + 6 F 1.50139461 2.01158350 0.83083301 + 7 F 2.76650583 1.28051551 2.48948489 + 8 C 2.98705851 -1.62593989 -0.93822529 + 9 N 3.31689985 -2.35325287 -1.78515767 + 10 H 3.01446949 0.26595981 0.05240175 + 11 H 1.02145034 -1.98704306 0.82214104 + 12 O -0.02060562 -0.46293575 2.59986199 + 13 I -1.92460808 1.33428094 -0.66674440 + 14 I -0.95374249 -0.91960316 -1.85813676 + 15 H 5.15635703 -2.01232738 0.80265757 + 16 C 4.73082781 -1.31988155 1.51879138 + 17 H 4.13875434 -1.70049588 2.34217190 + 18 H 5.08832424 -0.29750476 1.55857203 + +Total System Charge 0.00000 + + *** GOStep89 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.004779 0.001028 -0.004239 + 2 C -0.004741 -0.001592 0.003324 + 3 C -0.000458 -0.001101 -0.001921 + 4 C -0.000040 0.000055 0.000340 + 5 F 0.000101 0.000003 -0.000021 + 6 F -0.000037 0.000000 0.000169 + 7 F -0.000226 0.000096 -0.000135 + 8 C 0.000574 -0.000254 0.000362 + 9 N -0.000177 0.000890 0.001038 + 10 H -0.000290 0.000119 -0.000138 + 11 H 0.000310 -0.000117 -0.000041 + 12 O 0.001162 0.000164 0.000597 + 13 I -0.000596 -0.000332 -0.001789 + 14 I 0.000342 0.001319 0.002492 + 15 H -0.000040 -0.000116 0.000264 + 16 C -0.000824 -0.000224 -0.000559 + 17 H 0.000073 0.000072 0.000078 + 18 H 0.000086 -0.000008 0.000178 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.29035E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.29035 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36691015 -0.02613895 + 2 bnd 2 3 0 0 1.46101872 0.00951904 + 3 bnd 3 4 0 0 1.57545282 0.00183379 + 4 bnd 4 6 0 0 1.37111167 -0.00104912 + 5 bnd 4 5 0 0 1.34422700 0.00013778 + 6 bnd 4 7 0 0 1.37705036 -0.00320913 + 7 bnd 1 8 0 0 1.42249999 -0.00310774 + 8 bnd 8 9 0 0 1.16407643 0.00058456 + 9 bnd 1 10 0 0 1.08562610 0.00116799 + 10 bnd 2 11 0 0 1.08684445 0.00042317 + 11 bnd 3 12 0 0 1.22228389 -0.00486895 + 12 bnd 13 14 0 0 2.72800097 0.00068102 + 13 bnd 15 16 0 0 1.08323772 -0.00070969 + 14 bnd 16 18 0 0 1.08380834 0.00009483 + 15 bnd 16 17 0 0 1.08322377 -0.00001612 + 16 bnd 1 16 0 0 2.67531626 0.41142594 + 17 bnd 8 16 0 0 3.02842104 0.20642000 + 18 bnd 2 14 0 0 3.66548738 0.11012956 + 19 bnd 2 16 0 0 3.31904557 0.30392217 + 20 bnd 14 16 0 0 6.62406264 0.38051214 + 21 bnd 13 16 0 0 7.49105948 0.32318320 + 22 ang 2 1 8 0 121.07857788 0.01155387 + 23 ang 2 1 10 0 121.94466528 0.00675267 + 24 ang 2 1 16 0 105.79096763 -0.02873414 + 25 ang 8 1 10 0 116.11009498 -0.00001510 + 26 ang 8 1 16 0 89.92856645 -0.06496133 + 27 ang 10 1 16 0 82.83191348 -0.01532357 + 28 ang 1 2 3 0 126.12550281 -0.00403121 + 29 ang 1 2 11 0 120.04190829 0.00540646 + 30 ang 1 2 14 0 94.68982683 -0.03544713 + 31 ang 1 2 16 0 50.86221102 0.05034668 + 32 ang 3 2 11 0 113.80857472 -0.00127152 + 33 ang 3 2 14 0 102.65361231 0.04435789 + 34 ang 3 2 16 0 108.89783573 -0.01303262 + 35 ang 11 2 14 0 72.52704775 -0.00954801 + 36 ang 11 2 16 0 110.21213572 -0.03032003 + 37 ang 14 2 16 0 142.97681838 -0.00660725 + 38 ang 2 3 4 0 118.83353159 0.00249226 + 39 ang 2 3 12 0 122.83450362 -0.00336075 + 40 ang 4 3 12 0 118.31414006 0.00069521 + 41 ang 3 4 6 0 111.91486422 -0.00039776 + 42 ang 3 4 5 0 111.62965674 -0.00166796 + 43 ang 3 4 7 0 109.89197296 -0.00226998 + 44 ang 6 4 5 0 108.09100607 0.00021071 + 45 ang 6 4 7 0 107.09252084 0.00220157 + 46 ang 5 4 7 0 108.03719256 0.00220660 + 47 ang 1 8 16 0 62.05554753 0.08527559 + 48 ang 9 8 16 0 119.35841360 -0.08474724 + 49 ang 14 13 16 0 61.21617555 0.01541819 + 50 ang 13 14 2 0 86.09485027 -0.01425025 + 51 ang 13 14 16 0 97.62545047 -0.00724153 + 52 ang 15 16 18 0 119.84754694 0.00723047 + 53 ang 15 16 17 0 119.51324519 0.00871427 + 54 ang 15 16 1 0 95.99771350 -0.03243952 + 55 ang 15 16 8 0 67.98945394 -0.01189505 + 56 ang 15 16 2 0 108.34984405 -0.04828528 + 57 ang 15 16 14 0 92.21870087 -0.06155269 + 58 ang 15 16 13 0 112.49608580 -0.07487950 + 59 ang 18 16 17 0 118.93701714 0.00850747 + 60 ang 18 16 1 0 94.35489175 -0.01771522 + 61 ang 18 16 8 0 108.36335513 -0.02918957 + 62 ang 18 16 2 0 103.91639623 -0.01741394 + 63 ang 18 16 14 0 104.16872255 0.00122296 + 64 ang 18 16 13 0 88.25438316 -0.00535432 + 65 ang 17 16 1 0 92.65594995 -0.04942724 + 66 ang 17 16 8 0 105.45407217 -0.05048955 + 67 ang 17 16 2 0 69.35929813 -0.02775857 + 68 ang 17 16 14 0 86.54167476 -0.03801593 + 69 ang 17 16 13 0 81.98967587 -0.01634850 + 70 ang 1 16 14 0 9.92993838 0.01515398 + 71 ang 1 16 13 0 16.74813135 -0.04455894 + 72 ang 8 16 2 0 44.70481324 -0.03848794 + 73 ang 8 16 14 0 25.62594960 -0.04180919 + 74 ang 8 16 13 0 44.56390166 -0.06368175 + 75 ang 2 16 14 0 19.46304392 -0.00163842 + 76 ang 2 16 13 0 16.75096541 -0.00696386 + 77 dih 8 1 2 3 185.31018021 -0.07104862 + 78 dih 8 1 2 11 7.20771906 -0.07558801 + 79 dih 8 1 2 14 -65.30023946 -0.04394625 + 80 dih 8 1 2 16 99.72617253 -0.09404306 + 81 dih 10 1 2 3 -5.76355109 0.05783160 + 82 dih 10 1 2 11 176.13398776 0.05329222 + 83 dih 10 1 2 14 103.62602924 0.08493398 + 84 dih 10 1 2 16 268.65244122 0.03483717 + 85 dih 16 1 2 3 85.58400768 0.02299444 + 86 dih 16 1 2 11 267.48154653 0.01845505 + 87 dih 16 1 2 14 194.97358802 0.05009681 + 88 dih 1 2 3 4 2.50848179 -0.00156869 + 89 dih 1 2 3 12 184.07146189 0.00687898 + 90 dih 11 2 3 4 180.71310273 0.00282777 + 91 dih 11 2 3 12 2.27608283 0.01127544 + 92 dih 14 2 3 4 256.98627239 0.01011512 + 93 dih 14 2 3 12 78.54925249 0.01856279 + 94 dih 16 2 3 4 57.33253147 0.05278142 + 95 dih 16 2 3 12 238.89551157 0.06122910 + 96 dih 2 3 4 6 53.61543888 -0.00901152 + 97 dih 2 3 4 5 174.92019139 -0.01020384 + 98 dih 2 3 4 7 -65.23180882 -0.01002221 + 99 dih 12 3 4 6 232.12370394 -0.01714125 + 100 dih 12 3 4 5 -6.57154354 -0.01833357 + 101 dih 12 3 4 7 113.27645625 -0.01815194 + 102 dih 2 1 8 16 251.51930084 0.07276758 + 103 dih 10 1 8 16 81.97687338 -0.04945711 + 104 dih 16 13 14 2 13.27354520 0.00470495 + 105 dih 2 1 16 15 123.73596794 -0.02430886 + 106 dih 2 1 16 18 244.39202350 -0.02449638 + 107 dih 2 1 16 17 3.68682666 -0.02275892 + 108 dih 2 1 16 8 122.41897877 -0.01262167 + 109 dih 2 1 16 14 55.72318575 0.11316069 + 110 dih 2 1 16 13 -46.65156886 -0.02488802 + 111 dih 8 1 16 15 1.31698917 -0.01168718 + 112 dih 8 1 16 18 121.97304472 -0.01187470 + 113 dih 8 1 16 17 241.26784789 -0.01013724 + 114 dih 8 1 16 2 237.58102123 0.01262167 + 115 dih 8 1 16 14 -66.69579302 0.12578236 + 116 dih 8 1 16 13 190.92945237 -0.01226635 + 117 dih 10 1 16 15 244.97543444 -0.02199911 + 118 dih 10 1 16 18 5.63148999 -0.02218664 + 119 dih 10 1 16 17 124.92629315 -0.02044917 + 120 dih 10 1 16 8 243.65844526 -0.01031193 + 121 dih 10 1 16 2 121.23946649 0.00230974 + 122 dih 10 1 16 14 176.96265224 0.11547043 + 123 dih 10 1 16 13 74.58789763 -0.02257828 + 124 dih 1 8 16 15 181.41276714 -0.01291669 + 125 dih 1 8 16 18 -63.02843335 0.00235349 + 126 dih 1 8 16 17 65.33902422 -0.03628480 + 127 dih 1 8 16 2 28.39568535 -0.00176394 + 128 dih 1 8 16 14 21.48088701 0.05214310 + 129 dih 1 8 16 13 4.46568749 -0.01291735 + 130 dih 9 8 16 15 0.86998575 -0.01574258 + 131 dih 9 8 16 18 116.42878525 -0.00047241 + 132 dih 9 8 16 17 244.79624283 -0.03911069 + 133 dih 9 8 16 1 179.45721861 -0.00282589 + 134 dih 9 8 16 2 207.85290396 -0.00458984 + 135 dih 9 8 16 14 200.93810561 0.04931721 + 136 dih 9 8 16 13 183.92290610 -0.01574324 + 137 dih 1 2 14 13 248.40202403 0.07679610 + 138 dih 1 2 14 16 19.43991684 0.08232062 + 139 dih 3 2 14 13 17.06066032 0.07372086 + 140 dih 3 2 14 16 148.09855313 0.07924539 + 141 dih 11 2 14 13 128.34972170 0.05956135 + 142 dih 11 2 14 16 259.38761451 0.06508587 + 143 dih 16 2 14 13 228.96210719 -0.00552452 + 144 dih 1 2 16 15 -60.61712116 -0.00565321 + 145 dih 1 2 16 18 67.87427138 -0.03543440 + 146 dih 1 2 16 17 183.93586717 -0.02441756 + 147 dih 1 2 16 8 -34.30950095 -0.00608064 + 148 dih 1 2 16 14 -25.31897177 -0.09101656 + 149 dih 1 2 16 13 46.64159461 -0.10585348 + 150 dih 3 2 16 15 177.72662026 -0.00625166 + 151 dih 3 2 16 18 -53.78198721 -0.03603284 + 152 dih 3 2 16 17 62.27960858 -0.02501600 + 153 dih 3 2 16 1 238.34374141 -0.00059845 + 154 dih 3 2 16 8 204.03424046 -0.00667909 + 155 dih 3 2 16 14 213.02476965 -0.09161500 + 156 dih 3 2 16 13 -75.01466397 -0.10645192 + 157 dih 11 2 16 15 52.22559593 0.02471783 + 158 dih 11 2 16 18 180.71698847 -0.00506336 + 159 dih 11 2 16 17 -63.22141574 0.00595348 + 160 dih 11 2 16 1 112.84271709 0.03037104 + 161 dih 11 2 16 8 78.53321614 0.02429040 + 162 dih 11 2 16 14 87.52374532 -0.06064552 + 163 dih 11 2 16 13 159.48431170 -0.07548244 + 164 dih 14 2 16 15 -35.29814939 0.08536335 + 165 dih 14 2 16 18 93.19324314 0.05558216 + 166 dih 14 2 16 17 209.25483894 0.06659900 + 167 dih 14 2 16 1 25.31897177 0.09101656 + 168 dih 14 2 16 8 -8.99052919 0.08493592 + 169 dih 14 2 16 13 71.96056638 -0.01483692 + 170 dih 13 14 16 15 196.10818523 0.06350013 + 171 dih 13 14 16 18 -42.32615625 0.05112241 + 172 dih 13 14 16 17 76.66551763 0.05007480 + 173 dih 13 14 16 1 -51.24314674 0.19301301 + 174 dih 13 14 16 8 214.67233344 0.11983244 + 175 dih 13 14 16 2 49.39710273 -0.00765320 + 176 dih 2 14 16 15 146.71108251 0.07115333 + 177 dih 2 14 16 18 268.27674103 0.05877561 + 178 dih 2 14 16 17 27.26841491 0.05772801 + 179 dih 2 14 16 1 259.35975053 0.20066621 + 180 dih 2 14 16 8 165.27523071 0.12748564 + 181 dih 2 14 16 13 -49.39710273 0.00765320 + 182 dih 14 13 16 15 17.46229738 0.06143217 + 183 dih 14 13 16 18 139.21901731 0.04813933 + 184 dih 14 13 16 17 258.76559478 0.05955057 + 185 dih 14 13 16 1 27.81731420 0.05256971 + 186 dih 14 13 16 8 20.52583224 0.05646753 + 187 dih 14 13 16 2 -61.37165916 -0.02097449 + +---------------------------------------------------------------------- +Geometry Convergence after Step 89 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48552849 Hartree +energy change -0.00004577 0.00018000 T +constrained gradient max 0.00477185 0.00100000 F +constrained gradient rms 0.00136472 0.00066667 F +gradient max 0.00477185 +gradient rms 0.00136472 +cart. step max 0.03342422 0.01000000 F +cart. step rms 0.01057451 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56161363 -0.72772745 0.07634677 + 2 C 1.48839904 -1.01043962 0.87446313 + 3 C 0.89588348 -0.11750643 1.86711636 + 4 C 1.48117952 1.33645991 2.02644542 + 5 F 0.76180614 2.06753489 2.89536617 + 6 F 1.51583455 2.00806750 0.83138417 + 7 F 2.77554483 1.27236032 2.49231618 + 8 C 2.98048052 -1.63467989 -0.93717729 + 9 N 3.30556801 -2.36272645 -1.78563124 + 10 H 3.01319384 0.25906940 0.05036494 + 11 H 1.01640056 -1.98819864 0.82558435 + 12 O -0.02007439 -0.45713267 2.60208932 + 13 I -1.91365303 1.32086917 -0.65756553 + 14 I -0.93241595 -0.91568544 -1.87221825 + 15 H 5.16054520 -1.97979203 0.79175928 + 16 C 4.71513218 -1.30662635 1.51428285 + 17 H 4.12856242 -1.71289323 2.32929924 + 18 H 5.05490003 -0.27931474 1.57521665 + +Total System Charge 0.00000 + + *** GOStep90 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003639 0.001069 -0.002847 + 2 C -0.003976 -0.001528 0.001932 + 3 C -0.000171 -0.000958 -0.001689 + 4 C 0.000091 0.000122 0.000373 + 5 F 0.000003 -0.000034 0.000024 + 6 F -0.000071 -0.000038 0.000032 + 7 F -0.000101 -0.000075 -0.000181 + 8 C 0.000165 0.000045 0.000816 + 9 N 0.000182 0.000236 0.000215 + 10 H -0.000368 0.000148 -0.000097 + 11 H 0.000336 -0.000125 -0.000078 + 12 O 0.001059 0.000217 0.000556 + 13 I -0.000523 -0.000423 -0.001800 + 14 I 0.000289 0.001382 0.002553 + 15 H -0.000018 -0.000176 0.000245 + 16 C -0.000592 0.000014 -0.000316 + 17 H 0.000020 0.000083 0.000055 + 18 H 0.000036 0.000041 0.000207 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.29084E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.29084 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36700602 -0.03095709 + 2 bnd 2 3 0 0 1.46074118 0.01031337 + 3 bnd 3 4 0 0 1.57542862 0.00175532 + 4 bnd 4 6 0 0 1.37128739 -0.00087841 + 5 bnd 4 5 0 0 1.34424401 0.00024186 + 6 bnd 4 7 0 0 1.37714410 -0.00305958 + 7 bnd 1 8 0 0 1.42311040 -0.00145588 + 8 bnd 8 9 0 0 1.16430570 0.00230051 + 9 bnd 1 10 0 0 1.08552650 0.00105861 + 10 bnd 2 11 0 0 1.08682308 0.00038550 + 11 bnd 3 12 0 0 1.22250156 -0.00473398 + 12 bnd 13 14 0 0 2.72770672 -0.00105807 + 13 bnd 15 16 0 0 1.08332133 -0.00061646 + 14 bnd 16 18 0 0 1.08375471 0.00013079 + 15 bnd 16 17 0 0 1.08322139 -0.00003853 + 16 bnd 1 16 0 0 2.65338015 0.41263133 + 17 bnd 8 16 0 0 3.02097539 0.20767437 + 18 bnd 2 14 0 0 3.66245576 0.10625923 + 19 bnd 2 16 0 0 3.30286279 0.30100007 + 20 bnd 14 16 0 0 6.59666767 0.37963830 + 21 bnd 13 16 0 0 7.45395542 0.28653648 + 22 ang 2 1 8 0 121.00283079 0.01120023 + 23 ang 2 1 10 0 121.90898736 0.00676402 + 24 ang 2 1 16 0 106.00159943 -0.02924267 + 25 ang 8 1 10 0 116.09438259 0.00056768 + 26 ang 8 1 16 0 90.45993425 -0.06519434 + 27 ang 10 1 16 0 82.74242382 -0.01588795 + 28 ang 1 2 3 0 126.07067345 -0.00866290 + 29 ang 1 2 11 0 120.04998635 0.00682357 + 30 ang 1 2 14 0 94.34253316 -0.03406532 + 31 ang 1 2 16 0 50.55463513 0.05139785 + 32 ang 3 2 11 0 113.85016118 0.00177053 + 33 ang 3 2 14 0 103.04459406 0.04959650 + 34 ang 3 2 16 0 108.62989359 -0.02139189 + 35 ang 11 2 14 0 72.69177720 -0.00901208 + 36 ang 11 2 16 0 110.62911054 -0.02973470 + 37 ang 14 2 16 0 142.49922683 -0.00380360 + 38 ang 2 3 4 0 118.82840738 0.00081497 + 39 ang 2 3 12 0 122.86373170 -0.00150497 + 40 ang 4 3 12 0 118.29095522 0.00043617 + 41 ang 3 4 6 0 111.91659074 -0.00024873 + 42 ang 3 4 5 0 111.62202075 -0.00219956 + 43 ang 3 4 7 0 109.90365586 -0.00376499 + 44 ang 6 4 5 0 108.08901674 0.00066618 + 45 ang 6 4 7 0 107.08902027 0.00284306 + 46 ang 5 4 7 0 108.03681242 0.00308863 + 47 ang 1 8 16 0 61.43685679 0.08530080 + 48 ang 9 8 16 0 119.92866775 -0.08605976 + 49 ang 14 13 16 0 61.36775505 0.02190460 + 50 ang 13 14 2 0 85.70056177 -0.01812631 + 51 ang 13 14 16 0 97.35184674 -0.01500947 + 52 ang 15 16 18 0 119.84305625 0.00801736 + 53 ang 15 16 17 0 119.43280547 0.00844738 + 54 ang 15 16 1 0 96.19031924 -0.03127228 + 55 ang 15 16 8 0 68.12333136 -0.01110063 + 56 ang 15 16 2 0 109.15967796 -0.04479742 + 57 ang 15 16 14 0 92.66143551 -0.05797256 + 58 ang 15 16 13 0 112.97618550 -0.07180017 + 59 ang 18 16 17 0 118.88052455 0.00798246 + 60 ang 18 16 1 0 94.47976809 -0.01823601 + 61 ang 18 16 8 0 109.18259405 -0.02578999 + 62 ang 18 16 2 0 103.42485989 -0.02107378 + 63 ang 18 16 14 0 103.95085068 -0.00003783 + 64 ang 18 16 13 0 87.76761282 -0.01268022 + 65 ang 17 16 1 0 92.87057767 -0.05008934 + 66 ang 17 16 8 0 105.00458788 -0.05436215 + 67 ang 17 16 2 0 69.53484623 -0.02789699 + 68 ang 17 16 14 0 86.84079806 -0.04047246 + 69 ang 17 16 13 0 82.52302450 -0.01205608 + 70 ang 1 16 14 0 9.60710584 0.01481770 + 71 ang 1 16 13 0 16.94760350 -0.04465013 + 72 ang 8 16 2 0 44.89296622 -0.03886871 + 73 ang 8 16 14 0 25.61264807 -0.04061928 + 74 ang 8 16 13 0 44.86277210 -0.06285780 + 75 ang 2 16 14 0 19.75439943 -0.00312786 + 76 ang 2 16 13 0 16.89220928 -0.00263492 + 77 dih 8 1 2 3 185.47002818 -0.07959861 + 78 dih 8 1 2 11 7.56071284 -0.07662814 + 79 dih 8 1 2 14 -64.93546844 -0.04630757 + 80 dih 8 1 2 16 100.49059410 -0.09478927 + 81 dih 10 1 2 3 -6.38133849 0.05103236 + 82 dih 10 1 2 11 175.70934617 0.05400283 + 83 dih 10 1 2 14 103.21316489 0.08432340 + 84 dih 10 1 2 16 268.63922743 0.03584171 + 85 dih 16 1 2 3 84.97943408 0.01519065 + 86 dih 16 1 2 11 267.07011874 0.01816112 + 87 dih 16 1 2 14 194.57393746 0.04848169 + 88 dih 1 2 3 4 2.58905953 0.00132495 + 89 dih 1 2 3 12 184.11159293 0.01371215 + 90 dih 11 2 3 4 180.61046832 -0.00139429 + 91 dih 11 2 3 12 2.13300171 0.01099291 + 92 dih 14 2 3 4 257.22641235 0.00885797 + 93 dih 14 2 3 12 78.74894574 0.02124517 + 94 dih 16 2 3 4 56.86172733 0.05191758 + 95 dih 16 2 3 12 238.38426073 0.06430477 + 96 dih 2 3 4 6 53.53297070 -0.00675743 + 97 dih 2 3 4 5 174.83094437 -0.00763443 + 98 dih 2 3 4 7 -65.31868970 -0.00768398 + 99 dih 12 3 4 6 232.08063320 -0.01861948 + 100 dih 12 3 4 5 -6.62139313 -0.01949648 + 101 dih 12 3 4 7 113.22897280 -0.01954602 + 102 dih 2 1 8 16 250.94698246 0.07357500 + 103 dih 10 1 8 16 82.14068143 -0.05025427 + 104 dih 16 13 14 2 13.41385470 0.00638940 + 105 dih 2 1 16 15 125.42656052 -0.01690006 + 106 dih 2 1 16 18 246.12877238 -0.01620345 + 107 dih 2 1 16 17 5.40378059 -0.01511070 + 108 dih 2 1 16 8 122.55857380 -0.01314257 + 109 dih 2 1 16 14 56.58396295 0.10725992 + 110 dih 2 1 16 13 -46.89664250 -0.04106924 + 111 dih 8 1 16 15 2.86798672 -0.00375749 + 112 dih 8 1 16 18 123.57019858 -0.00306087 + 113 dih 8 1 16 17 242.84520680 -0.00196812 + 114 dih 8 1 16 2 237.44142620 0.01314257 + 115 dih 8 1 16 14 -65.97461085 0.12040249 + 116 dih 8 1 16 13 190.54478370 -0.02792667 + 117 dih 10 1 16 15 246.61116081 -0.01473507 + 118 dih 10 1 16 18 7.31337267 -0.01403845 + 119 dih 10 1 16 17 126.58838089 -0.01294570 + 120 dih 10 1 16 8 243.74317409 -0.01097758 + 121 dih 10 1 16 2 121.18460029 0.00216499 + 122 dih 10 1 16 14 177.76856324 0.10942491 + 123 dih 10 1 16 13 74.28795779 -0.03890425 + 124 dih 1 8 16 15 183.07271210 -0.00437799 + 125 dih 1 8 16 18 -61.58167975 0.01080747 + 126 dih 1 8 16 17 66.93025550 -0.02875319 + 127 dih 1 8 16 2 28.36635038 -0.00206223 + 128 dih 1 8 16 14 20.64767468 0.05115668 + 129 dih 1 8 16 13 4.33700440 -0.01936232 + 130 dih 9 8 16 15 2.49313197 -0.01100060 + 131 dih 9 8 16 18 117.83874011 0.00418486 + 132 dih 9 8 16 17 246.35067537 -0.03537580 + 133 dih 9 8 16 1 179.42041986 -0.00662261 + 134 dih 9 8 16 2 207.78677024 -0.00868484 + 135 dih 9 8 16 14 200.06809454 0.04453406 + 136 dih 9 8 16 13 183.75742427 -0.02598493 + 137 dih 1 2 14 13 247.62486692 0.09085711 + 138 dih 1 2 14 16 18.61412439 0.08194424 + 139 dih 3 2 14 13 16.21262790 0.08491341 + 140 dih 3 2 14 16 147.20188538 0.07600054 + 141 dih 11 2 14 13 127.46911254 0.07258955 + 142 dih 11 2 14 16 258.45837002 0.06367668 + 143 dih 16 2 14 13 229.01074252 0.00891287 + 144 dih 1 2 16 15 -59.04963568 0.00124580 + 145 dih 1 2 16 18 69.59875354 -0.02774597 + 146 dih 1 2 16 17 185.76174867 -0.01623907 + 147 dih 1 2 16 8 -34.23144502 -0.00684165 + 148 dih 1 2 16 14 -24.34010365 -0.08999303 + 149 dih 1 2 16 13 47.09187755 -0.10462406 + 150 dih 3 2 16 15 179.13090042 0.00064529 + 151 dih 3 2 16 18 -52.22071036 -0.02834649 + 152 dih 3 2 16 17 63.94228477 -0.01683959 + 153 dih 3 2 16 1 238.18053610 -0.00060051 + 154 dih 3 2 16 8 203.94909108 -0.00744216 + 155 dih 3 2 16 14 213.84043245 -0.09059354 + 156 dih 3 2 16 13 -74.72758635 -0.10522458 + 157 dih 11 2 16 15 53.47971603 0.03304527 + 158 dih 11 2 16 18 182.12810525 0.00405350 + 159 dih 11 2 16 17 -61.70889963 0.01556040 + 160 dih 11 2 16 1 112.52935171 0.03179947 + 161 dih 11 2 16 8 78.29790669 0.02495782 + 162 dih 11 2 16 14 88.18924805 -0.05819356 + 163 dih 11 2 16 13 159.62122925 -0.07282459 + 164 dih 14 2 16 15 -34.70953203 0.09123883 + 165 dih 14 2 16 18 93.93885719 0.06224706 + 166 dih 14 2 16 17 210.10185232 0.07375396 + 167 dih 14 2 16 1 24.34010365 0.08999303 + 168 dih 14 2 16 8 -9.89134137 0.08315138 + 169 dih 14 2 16 13 71.43198120 -0.01463103 + 170 dih 13 14 16 15 196.79293531 0.08290470 + 171 dih 13 14 16 18 -41.54880203 0.07228489 + 172 dih 13 14 16 17 77.44471617 0.06997471 + 173 dih 13 14 16 1 -51.35620175 0.19956537 + 174 dih 13 14 16 8 213.08367979 0.13074758 + 175 dih 13 14 16 2 49.37151187 0.00558637 + 176 dih 2 14 16 15 147.42142344 0.07731834 + 177 dih 2 14 16 18 269.07968611 0.06669853 + 178 dih 2 14 16 17 28.07320430 0.06438835 + 179 dih 2 14 16 1 259.27228638 0.19397900 + 180 dih 2 14 16 8 163.71216792 0.12516121 + 181 dih 2 14 16 13 -49.37151187 -0.00558637 + 182 dih 14 13 16 15 18.26851175 0.08273514 + 183 dih 14 13 16 18 139.89559405 0.06760776 + 184 dih 14 13 16 17 259.40805613 0.07951014 + 185 dih 14 13 16 1 26.56234426 0.04875560 + 186 dih 14 13 16 8 19.54285900 0.06302904 + 187 dih 14 13 16 2 -61.98153181 -0.00801168 + +---------------------------------------------------------------------- +Geometry Convergence after Step 90 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48557538 Hartree +energy change -0.00004690 0.00018000 T +constrained gradient max 0.00398053 0.00100000 F +constrained gradient rms 0.00108678 0.00066667 F +gradient max 0.00398053 +gradient rms 0.00108678 +cart. step max 0.02932816 0.01000000 F +cart. step rms 0.01034045 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56435019 -0.73557179 0.08007119 + 2 C 1.48787109 -1.01182012 0.87920379 + 3 C 0.89789939 -0.11560712 1.86971038 + 4 C 1.48817694 1.33634077 2.02930328 + 5 F 0.76757384 2.07193686 2.89336016 + 6 F 1.53102920 2.00588694 0.83319349 + 7 F 2.78015283 1.26923073 2.50142679 + 8 C 2.97335326 -1.64408579 -0.93615717 + 9 N 3.28992122 -2.37428205 -1.78563612 + 10 H 3.01582324 0.25100226 0.04759457 + 11 H 1.01133647 -1.98742418 0.83152745 + 12 O -0.02235738 -0.45027380 2.60186110 + 13 I -1.90924634 1.30321955 -0.64704272 + 14 I -0.90555251 -0.90797385 -1.88945724 + 15 H 5.16553942 -1.95046387 0.77854741 + 16 C 4.70308489 -1.29630390 1.50787813 + 17 H 4.12312889 -1.72688793 2.31511151 + 18 H 5.02681593 -0.26528446 1.58894656 + +Total System Charge 0.00000 + + *** GOStep91 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.004414 0.000874 -0.003696 + 2 C -0.005056 -0.001734 0.002373 + 3 C -0.000227 -0.001102 -0.001237 + 4 C 0.000023 -0.000002 0.000451 + 5 F 0.000100 0.000019 -0.000019 + 6 F -0.000028 0.000029 0.000098 + 7 F -0.000126 0.000094 -0.000169 + 8 C 0.000388 -0.000277 0.000003 + 9 N -0.000105 0.000770 0.000921 + 10 H -0.000254 0.000078 -0.000151 + 11 H 0.000209 -0.000036 -0.000023 + 12 O 0.001153 0.000287 0.000212 + 13 I -0.000496 -0.000444 -0.001773 + 14 I 0.000244 0.001373 0.002555 + 15 H -0.000031 -0.000205 0.000244 + 16 C -0.000160 0.000149 0.000011 + 17 H -0.000051 0.000087 0.000015 + 18 H 0.000005 0.000042 0.000186 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.000) has overlap with TSRC: 0.28781E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28781 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36884379 -0.02337652 + 2 bnd 2 3 0 0 1.46026287 0.00931028 + 3 bnd 3 4 0 0 1.57545236 0.00213704 + 4 bnd 4 6 0 0 1.37142518 -0.00098978 + 5 bnd 4 5 0 0 1.34423388 0.00014256 + 6 bnd 4 7 0 0 1.37717322 -0.00312295 + 7 bnd 1 8 0 0 1.42316593 -0.00357019 + 8 bnd 8 9 0 0 1.16405169 0.00081973 + 9 bnd 1 10 0 0 1.08545428 0.00101644 + 10 bnd 2 11 0 0 1.08681257 0.00030357 + 11 bnd 3 12 0 0 1.22266880 -0.00515744 + 12 bnd 13 14 0 0 2.72770441 -0.00187050 + 13 bnd 15 16 0 0 1.08338025 -0.00061788 + 14 bnd 16 18 0 0 1.08368583 0.00018668 + 15 bnd 16 17 0 0 1.08322542 -0.00003488 + 16 bnd 1 16 0 0 2.63196490 0.40888919 + 17 bnd 8 16 0 0 3.01433778 0.20509954 + 18 bnd 2 14 0 0 3.66124903 0.10276240 + 19 bnd 2 16 0 0 3.28842853 0.30432068 + 20 bnd 14 16 0 0 6.56882800 0.36960578 + 21 bnd 13 16 0 0 7.42456263 0.29756657 + 22 ang 2 1 8 0 120.93371541 0.01165637 + 23 ang 2 1 10 0 121.86961829 0.00654762 + 24 ang 2 1 16 0 106.22086698 -0.02823445 + 25 ang 8 1 10 0 116.06072491 0.00033206 + 26 ang 8 1 16 0 91.02178515 -0.06448973 + 27 ang 10 1 16 0 82.63935938 -0.01775482 + 28 ang 1 2 3 0 126.14730386 -0.00594277 + 29 ang 1 2 11 0 120.02448498 0.00593211 + 30 ang 1 2 14 0 93.83566140 -0.03770901 + 31 ang 1 2 16 0 50.22031606 0.04947365 + 32 ang 3 2 11 0 113.79966567 0.00004598 + 33 ang 3 2 14 0 103.38064101 0.04858600 + 34 ang 3 2 16 0 108.56858102 -0.01701091 + 35 ang 11 2 14 0 72.88157998 -0.00836098 + 36 ang 11 2 16 0 111.06555829 -0.02820700 + 37 ang 14 2 16 0 141.83057810 -0.00872368 + 38 ang 2 3 4 0 118.87889885 0.00230608 + 39 ang 2 3 12 0 122.83885149 -0.00280767 + 40 ang 4 3 12 0 118.26838329 0.00026885 + 41 ang 3 4 6 0 111.91907142 0.00019182 + 42 ang 3 4 5 0 111.62861192 -0.00147286 + 43 ang 3 4 7 0 109.95674328 -0.00277416 + 44 ang 6 4 5 0 108.07167912 0.00004086 + 45 ang 6 4 7 0 107.06603262 0.00186488 + 46 ang 5 4 7 0 108.01173613 0.00240670 + 47 ang 1 8 16 0 60.81030279 0.08476869 + 48 ang 9 8 16 0 120.53136010 -0.08546474 + 49 ang 14 13 16 0 61.35801518 0.01789766 + 50 ang 13 14 2 0 85.35968046 -0.01358064 + 51 ang 13 14 16 0 97.26907765 -0.01039114 + 52 ang 15 16 18 0 119.82234333 0.00800196 + 53 ang 15 16 17 0 119.35377183 0.00837535 + 54 ang 15 16 1 0 96.33303635 -0.03119231 + 55 ang 15 16 8 0 68.25051055 -0.01067484 + 56 ang 15 16 2 0 109.93137354 -0.04698691 + 57 ang 15 16 14 0 92.98015043 -0.05995297 + 58 ang 15 16 13 0 113.33984891 -0.07405067 + 59 ang 18 16 17 0 118.84066935 0.00789907 + 60 ang 18 16 1 0 94.62527131 -0.01796525 + 61 ang 18 16 8 0 109.98937012 -0.02918062 + 62 ang 18 16 2 0 102.94853912 -0.01778205 + 63 ang 18 16 14 0 103.73966671 -0.00062232 + 64 ang 18 16 13 0 87.40099422 -0.01174685 + 65 ang 17 16 1 0 93.08922073 -0.04974434 + 66 ang 17 16 8 0 104.54435037 -0.05069780 + 67 ang 17 16 2 0 69.71922914 -0.02844944 + 68 ang 17 16 14 0 87.23611613 -0.03714898 + 69 ang 17 16 13 0 83.02948006 -0.01003043 + 70 ang 1 16 14 0 9.25474843 0.01352314 + 71 ang 1 16 13 0 17.10859172 -0.04707267 + 72 ang 8 16 2 0 45.08273582 -0.03807532 + 73 ang 8 16 14 0 25.51477804 -0.04201829 + 74 ang 8 16 13 0 45.09027844 -0.06505318 + 75 ang 2 16 14 0 20.14802533 -0.00070378 + 76 ang 2 16 13 0 16.95172321 0.00013444 + 77 dih 8 1 2 3 185.84959473 -0.07513476 + 78 dih 8 1 2 11 7.91860412 -0.07669779 + 79 dih 8 1 2 14 -64.50460607 -0.04510413 + 80 dih 8 1 2 16 101.30298648 -0.09310242 + 81 dih 10 1 2 3 -6.81481992 0.05550296 + 82 dih 10 1 2 11 175.25418947 0.05393993 + 83 dih 10 1 2 14 102.83097928 0.08553358 + 84 dih 10 1 2 16 268.63857183 0.03753529 + 85 dih 16 1 2 3 84.54660825 0.01796767 + 86 dih 16 1 2 11 266.61561764 0.01640464 + 87 dih 16 1 2 14 194.19240745 0.04799829 + 88 dih 1 2 3 4 2.55760915 -0.00623455 + 89 dih 1 2 3 12 183.93679594 0.00512350 + 90 dih 11 2 3 4 180.59978832 -0.00466020 + 91 dih 11 2 3 12 1.97897510 0.00669784 + 92 dih 14 2 3 4 257.55180808 0.00574700 + 93 dih 14 2 3 12 78.93099486 0.01710504 + 94 dih 16 2 3 4 56.36574833 0.04460322 + 95 dih 16 2 3 12 237.74493512 0.05596126 + 96 dih 2 3 4 6 53.35294369 -0.00703532 + 97 dih 2 3 4 5 174.63500277 -0.00789124 + 98 dih 2 3 4 7 -65.50652171 -0.00766814 + 99 dih 12 3 4 6 232.03725126 -0.01793169 + 100 dih 12 3 4 5 -6.68068966 -0.01878761 + 101 dih 12 3 4 7 113.17778586 -0.01856452 + 102 dih 2 1 8 16 250.34215425 0.07186366 + 103 dih 10 1 8 16 82.30414918 -0.05196871 + 104 dih 16 13 14 2 13.55349707 0.00974788 + 105 dih 2 1 16 15 127.12821345 -0.02438792 + 106 dih 2 1 16 18 247.85730867 -0.02365195 + 107 dih 2 1 16 17 7.13363738 -0.02258259 + 108 dih 2 1 16 8 122.72663446 -0.01229052 + 109 dih 2 1 16 14 57.97431397 0.11456822 + 110 dih 2 1 16 13 -46.81829222 -0.04839551 + 111 dih 8 1 16 15 4.40157900 -0.01209740 + 112 dih 8 1 16 18 125.13067422 -0.01136143 + 113 dih 8 1 16 17 244.40700292 -0.01029207 + 114 dih 8 1 16 2 237.27336554 0.01229052 + 115 dih 8 1 16 14 -64.75232049 0.12685874 + 116 dih 8 1 16 13 190.45507332 -0.03610498 + 117 dih 10 1 16 15 248.25045122 -0.02288467 + 118 dih 10 1 16 18 8.97954644 -0.02214870 + 119 dih 10 1 16 17 128.25587514 -0.02107934 + 120 dih 10 1 16 8 243.84887222 -0.01078727 + 121 dih 10 1 16 2 121.12223776 0.00150325 + 122 dih 10 1 16 14 179.09655173 0.11607147 + 123 dih 10 1 16 13 74.30394554 -0.04689226 + 124 dih 1 8 16 15 184.71068452 -0.01332972 + 125 dih 1 8 16 18 -60.16205776 0.00293822 + 126 dih 1 8 16 17 68.49576172 -0.03655920 + 127 dih 1 8 16 2 28.34858145 -0.00163265 + 128 dih 1 8 16 14 19.73666501 0.04843153 + 129 dih 1 8 16 13 4.32291491 -0.02322784 + 130 dih 9 8 16 15 4.20172606 -0.01592657 + 131 dih 9 8 16 18 119.32898378 0.00034137 + 132 dih 9 8 16 17 247.98680326 -0.03915605 + 133 dih 9 8 16 1 179.49104155 -0.00259685 + 134 dih 9 8 16 2 207.83962299 -0.00422950 + 135 dih 9 8 16 14 199.22770656 0.04583468 + 136 dih 9 8 16 13 183.81395646 -0.02582469 + 137 dih 1 2 14 13 246.46580543 0.09371626 + 138 dih 1 2 14 16 17.75192802 0.07792913 + 139 dih 3 2 14 13 15.04765911 0.08910781 + 140 dih 3 2 14 16 146.33378169 0.07332068 + 141 dih 11 2 14 13 126.19478761 0.07529369 + 142 dih 11 2 14 16 257.48091019 0.05950656 + 143 dih 16 2 14 13 228.71387741 0.01578713 + 144 dih 1 2 16 15 -57.44873379 -0.00629568 + 145 dih 1 2 16 18 71.31968404 -0.03461967 + 146 dih 1 2 16 17 187.59669564 -0.02423073 + 147 dih 1 2 16 8 -34.11161820 -0.00569435 + 148 dih 1 2 16 14 -23.31887733 -0.08564379 + 149 dih 1 2 16 13 47.36928553 -0.11568459 + 150 dih 3 2 16 15 180.54520656 -0.00736864 + 151 dih 3 2 16 18 -50.68637562 -0.03569263 + 152 dih 3 2 16 17 65.59063598 -0.02530370 + 153 dih 3 2 16 1 237.99394034 -0.00107296 + 154 dih 3 2 16 8 203.88232215 -0.00676731 + 155 dih 3 2 16 14 214.67506301 -0.08671676 + 156 dih 3 2 16 13 -74.63677413 -0.11675756 + 157 dih 11 2 16 15 54.70129267 0.02320176 + 158 dih 11 2 16 18 183.46971049 -0.00512223 + 159 dih 11 2 16 17 -60.25327791 0.00526670 + 160 dih 11 2 16 1 112.15002646 0.02949744 + 161 dih 11 2 16 8 78.03840826 0.02380309 + 162 dih 11 2 16 14 88.83114912 -0.05614636 + 163 dih 11 2 16 13 159.51931198 -0.08618716 + 164 dih 14 2 16 15 -34.12985645 0.07934811 + 165 dih 14 2 16 18 94.63856137 0.05102412 + 166 dih 14 2 16 17 210.91557297 0.06141306 + 167 dih 14 2 16 1 23.31887733 0.08564379 + 168 dih 14 2 16 8 -10.79274087 0.07994944 + 169 dih 14 2 16 13 70.68816286 -0.03004080 + 170 dih 13 14 16 15 197.14552383 0.07937660 + 171 dih 13 14 16 18 -41.16033705 0.06797492 + 172 dih 13 14 16 17 77.87571241 0.06641179 + 173 dih 13 14 16 1 -51.30402608 0.21052011 + 174 dih 13 14 16 8 211.09861058 0.13294546 + 175 dih 13 14 16 2 49.02792227 0.01362225 + 176 dih 2 14 16 15 148.11760156 0.06575435 + 177 dih 2 14 16 18 269.81174068 0.05435267 + 178 dih 2 14 16 17 28.84779014 0.05278954 + 179 dih 2 14 16 1 259.66805165 0.19689785 + 180 dih 2 14 16 8 162.07068831 0.11932321 + 181 dih 2 14 16 13 -49.02792227 -0.01362225 + 182 dih 14 13 16 15 18.70154122 0.07869614 + 183 dih 14 13 16 18 140.20868560 0.06343100 + 184 dih 14 13 16 17 259.68196872 0.07485546 + 185 dih 14 13 16 1 25.25640454 0.04461083 + 186 dih 14 13 16 8 18.30927721 0.06396530 + 187 dih 14 13 16 2 -63.12157353 -0.01596312 + +---------------------------------------------------------------------- +Geometry Convergence after Step 91 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48563274 Hartree +energy change -0.00005736 0.00018000 T +constrained gradient max 0.00505930 0.00100000 F +constrained gradient rms 0.00126704 0.00066667 F +gradient max 0.00505930 +gradient rms 0.00126704 +cart. step max 0.02441039 0.01000000 F +cart. step rms 0.00959623 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55096363 -0.73460499 0.07713015 + 2 C 1.48038820 -1.00947053 0.88148679 + 3 C 0.89935320 -0.11239740 1.87750439 + 4 C 1.49258532 1.33886762 2.03349145 + 5 F 0.77597353 2.07589343 2.89969554 + 6 F 1.53145576 2.00729911 0.83654754 + 7 F 2.78598886 1.26988546 2.50069134 + 8 C 2.96013269 -1.64636067 -0.93654575 + 9 N 3.27831806 -2.37819176 -1.78435056 + 10 H 3.00501828 0.25078697 0.04350319 + 11 H 1.00192136 -1.98430732 0.83663419 + 12 O -0.01510169 -0.44629950 2.61689501 + 13 I -1.89843211 1.29158137 -0.66220779 + 14 I -0.89657402 -0.91485165 -1.91386763 + 15 H 5.18121788 -1.92793820 0.76701090 + 16 C 4.70971382 -1.29592604 1.50994434 + 17 H 4.12959421 -1.75068559 2.30368925 + 18 H 5.01638356 -0.26164208 1.61219016 + +Total System Charge 0.00000 + + *** GOStep92 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003601 0.000821 -0.002349 + 2 C -0.004058 -0.001532 0.001454 + 3 C 0.000101 -0.001058 -0.001056 + 4 C 0.000195 0.000135 0.000578 + 5 F -0.000011 -0.000038 0.000006 + 6 F -0.000083 0.000007 -0.000058 + 7 F -0.000130 -0.000031 -0.000170 + 8 C 0.000198 -0.000078 0.000403 + 9 N 0.000224 0.000171 0.000149 + 10 H -0.000479 0.000174 -0.000237 + 11 H 0.000260 -0.000060 -0.000100 + 12 O 0.001050 0.000363 0.000259 + 13 I -0.000480 -0.000530 -0.001867 + 14 I 0.000161 0.001506 0.002598 + 15 H -0.000034 -0.000226 0.000221 + 16 C -0.000524 0.000244 -0.000070 + 17 H -0.000004 0.000115 0.000028 + 18 H 0.000013 0.000017 0.000212 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.28556E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28556 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36699394 -0.02380005 + 2 bnd 2 3 0 0 1.46095617 0.00852432 + 3 bnd 3 4 0 0 1.57557180 0.00218427 + 4 bnd 4 6 0 0 1.37149054 -0.00107633 + 5 bnd 4 5 0 0 1.34426523 0.00010085 + 6 bnd 4 7 0 0 1.37692665 -0.00335070 + 7 bnd 1 8 0 0 1.42346640 -0.00485860 + 8 bnd 8 9 0 0 1.16429879 -0.00056640 + 9 bnd 1 10 0 0 1.08549239 0.00103797 + 10 bnd 2 11 0 0 1.08685281 0.00037985 + 11 bnd 3 12 0 0 1.22246343 -0.00528365 + 12 bnd 13 14 0 0 2.72740146 0.00043799 + 13 bnd 15 16 0 0 1.08337692 -0.00059765 + 14 bnd 16 18 0 0 1.08362532 0.00007318 + 15 bnd 16 17 0 0 1.08322481 0.00005750 + 16 bnd 1 16 0 0 2.65108283 0.40597347 + 17 bnd 8 16 0 0 3.02806082 0.20988270 + 18 bnd 2 14 0 0 3.67054607 0.11240390 + 19 bnd 2 16 0 0 3.30235667 0.30378979 + 20 bnd 14 16 0 0 6.58013445 0.34915805 + 21 bnd 13 16 0 0 7.42165966 0.27544307 + 22 ang 2 1 8 0 121.02047446 0.01117387 + 23 ang 2 1 10 0 121.89403352 0.00766937 + 24 ang 2 1 16 0 106.08899590 -0.02703714 + 25 ang 8 1 10 0 116.04994523 -0.00012660 + 26 ang 8 1 16 0 90.87043011 -0.06117505 + 27 ang 10 1 16 0 82.43434831 -0.02349568 + 28 ang 1 2 3 0 126.09736884 -0.00360998 + 29 ang 1 2 11 0 120.05549113 0.00583142 + 30 ang 1 2 14 0 93.08743656 -0.05248028 + 31 ang 1 2 16 0 50.47454924 0.04845189 + 32 ang 3 2 11 0 113.81580654 -0.00210359 + 33 ang 3 2 14 0 104.23065601 0.05842516 + 34 ang 3 2 16 0 108.20596873 -0.01634312 + 35 ang 11 2 14 0 72.93890342 -0.00554721 + 36 ang 11 2 16 0 111.13378095 -0.02403182 + 37 ang 14 2 16 0 141.29924939 -0.02332121 + 38 ang 2 3 4 0 118.90365960 0.00342292 + 39 ang 2 3 12 0 122.82937738 -0.00422692 + 40 ang 4 3 12 0 118.25263611 0.00058981 + 41 ang 3 4 6 0 111.91257870 0.00029658 + 42 ang 3 4 5 0 111.59815155 -0.00088613 + 43 ang 3 4 7 0 109.94547857 -0.00153083 + 44 ang 6 4 5 0 108.07462342 -0.00042045 + 45 ang 6 4 7 0 107.09265773 0.00114494 + 46 ang 5 4 7 0 108.03394984 0.00154313 + 47 ang 1 8 16 0 61.09283911 0.08211921 + 48 ang 9 8 16 0 120.20908479 -0.08138502 + 49 ang 14 13 16 0 61.65379166 0.01800576 + 50 ang 13 14 2 0 84.79220549 -0.02292570 + 51 ang 13 14 16 0 96.95150788 -0.01131211 + 52 ang 15 16 18 0 119.89064677 0.00791633 + 53 ang 15 16 17 0 119.38426884 0.00818163 + 54 ang 15 16 1 0 96.15883207 -0.03133648 + 55 ang 15 16 8 0 68.27823344 -0.01075839 + 56 ang 15 16 2 0 110.22404664 -0.03662979 + 57 ang 15 16 14 0 92.73826753 -0.05965610 + 58 ang 15 16 13 0 112.96658791 -0.07307165 + 59 ang 18 16 17 0 118.88979338 0.00822062 + 60 ang 18 16 1 0 94.55124752 -0.01746897 + 61 ang 18 16 8 0 110.50011611 -0.01653854 + 62 ang 18 16 2 0 102.23420316 -0.02790850 + 63 ang 18 16 14 0 103.58803595 -0.00479234 + 64 ang 18 16 13 0 86.95217123 -0.01646047 + 65 ang 17 16 1 0 92.79878105 -0.05026272 + 66 ang 17 16 8 0 103.53309204 -0.06357137 + 67 ang 17 16 2 0 69.64473750 -0.02886670 + 68 ang 17 16 14 0 87.09378351 -0.03339533 + 69 ang 17 16 13 0 83.33779763 -0.00621188 + 70 ang 1 16 14 0 9.15704637 0.00855188 + 71 ang 1 16 13 0 16.85661111 -0.04759155 + 72 ang 8 16 2 0 44.86844440 -0.03864513 + 73 ang 8 16 14 0 25.04615876 -0.04978672 + 74 ang 8 16 13 0 44.71841377 -0.06667800 + 75 ang 2 16 14 0 20.41271457 0.00720625 + 76 ang 2 16 13 0 16.93492033 -0.00307926 + 77 dih 8 1 2 3 185.30626700 -0.07222623 + 78 dih 8 1 2 11 7.47347673 -0.07737124 + 79 dih 8 1 2 14 -64.57268824 -0.04059868 + 80 dih 8 1 2 16 101.06332984 -0.08843975 + 81 dih 10 1 2 3 -6.79375568 0.05963790 + 82 dih 10 1 2 11 175.37345406 0.05449288 + 83 dih 10 1 2 14 103.32728908 0.09126544 + 84 dih 10 1 2 16 268.96330716 0.04342437 + 85 dih 16 1 2 3 84.24293716 0.01621353 + 86 dih 16 1 2 11 266.41014689 0.01106851 + 87 dih 16 1 2 14 194.36398192 0.04784107 + 88 dih 1 2 3 4 2.67947640 -0.00796454 + 89 dih 1 2 3 12 184.08157504 0.00248157 + 90 dih 11 2 3 4 180.62912403 -0.00297812 + 91 dih 11 2 3 12 2.03122267 0.00746799 + 92 dih 14 2 3 4 257.98388395 0.01428670 + 93 dih 14 2 3 12 79.38598260 0.02473281 + 94 dih 16 2 3 4 56.57025634 0.04187367 + 95 dih 16 2 3 12 237.97235498 0.05231978 + 96 dih 2 3 4 6 53.12441896 -0.00811221 + 97 dih 2 3 4 5 174.38401191 -0.00907241 + 98 dih 2 3 4 7 -65.75681217 -0.00872687 + 99 dih 12 3 4 6 231.78692477 -0.01816283 + 100 dih 12 3 4 5 -6.95348228 -0.01912303 + 101 dih 12 3 4 7 112.90569364 -0.01877748 + 102 dih 2 1 8 16 250.57623549 0.06844991 + 103 dih 10 1 8 16 82.00189852 -0.05669245 + 104 dih 16 13 14 2 13.68765465 0.01112076 + 105 dih 2 1 16 15 128.70265646 0.00535594 + 106 dih 2 1 16 18 249.46074438 0.00606374 + 107 dih 2 1 16 17 8.74382635 0.00744497 + 108 dih 2 1 16 8 122.73783926 -0.01157509 + 109 dih 2 1 16 14 60.26314783 0.15285510 + 110 dih 2 1 16 13 -47.06839042 -0.03771182 + 111 dih 8 1 16 15 5.96481720 0.01693103 + 112 dih 8 1 16 18 126.72290512 0.01763883 + 113 dih 8 1 16 17 246.00598709 0.01902006 + 114 dih 8 1 16 2 237.26216074 0.01157509 + 115 dih 8 1 16 14 -62.47469144 0.16443018 + 116 dih 8 1 16 13 190.19377032 -0.02613673 + 117 dih 10 1 16 15 249.79429011 0.00662164 + 118 dih 10 1 16 18 10.55237803 0.00732944 + 119 dih 10 1 16 17 129.83545999 0.00871067 + 120 dih 10 1 16 8 243.82947291 -0.01030939 + 121 dih 10 1 16 2 121.09163365 0.00126570 + 122 dih 10 1 16 14 181.35478147 0.15412080 + 123 dih 10 1 16 13 74.02324322 -0.03644612 + 124 dih 1 8 16 15 186.38536723 0.01785416 + 125 dih 1 8 16 18 -58.54281617 0.03012932 + 126 dih 1 8 16 17 69.81067099 -0.00910668 + 127 dih 1 8 16 2 28.30859531 -0.00178333 + 128 dih 1 8 16 14 19.47284593 0.03810144 + 129 dih 1 8 16 13 4.18264802 -0.01920124 + 130 dih 9 8 16 15 5.77870056 0.01809613 + 131 dih 9 8 16 18 120.85051716 0.03037129 + 132 dih 9 8 16 17 249.20400433 -0.00886470 + 133 dih 9 8 16 1 179.39333334 0.00024197 + 134 dih 9 8 16 2 207.70192865 -0.00154136 + 135 dih 9 8 16 14 198.86617926 0.03834341 + 136 dih 9 8 16 13 183.57598135 -0.01895927 + 137 dih 1 2 14 13 246.28558633 0.06761703 + 138 dih 1 2 14 16 17.82101882 0.06927477 + 139 dih 3 2 14 13 14.77523447 0.06338393 + 140 dih 3 2 14 16 146.31066695 0.06504167 + 141 dih 11 2 14 13 125.74810737 0.04487687 + 142 dih 11 2 14 16 257.28353986 0.04653461 + 143 dih 16 2 14 13 228.46456751 -0.00165774 + 144 dih 1 2 16 15 -55.77912218 0.02266122 + 145 dih 1 2 16 18 72.77932432 -0.00577153 + 146 dih 1 2 16 17 189.32001943 0.00787952 + 147 dih 1 2 16 8 -34.08563101 -0.00492238 + 148 dih 1 2 16 14 -23.34040428 -0.07536293 + 149 dih 1 2 16 13 46.79259032 -0.11722604 + 150 dih 3 2 16 15 182.03323007 0.01900622 + 151 dih 3 2 16 18 -49.40832343 -0.00942653 + 152 dih 3 2 16 17 67.13237168 0.00422452 + 153 dih 3 2 16 1 237.81235225 -0.00365501 + 154 dih 3 2 16 8 203.72672124 -0.00857738 + 155 dih 3 2 16 14 214.47194797 -0.07901794 + 156 dih 3 2 16 13 -75.39505743 -0.12088105 + 157 dih 11 2 16 15 56.38103881 0.04899793 + 158 dih 11 2 16 18 184.93948531 0.02056518 + 159 dih 11 2 16 17 -58.51981958 0.03421623 + 160 dih 11 2 16 1 112.16016099 0.02633671 + 161 dih 11 2 16 8 78.07452998 0.02141433 + 162 dih 11 2 16 14 88.81975671 -0.04902623 + 163 dih 11 2 16 13 158.95275131 -0.09088934 + 164 dih 14 2 16 15 -32.43871790 0.09802416 + 165 dih 14 2 16 18 96.11972860 0.06959141 + 166 dih 14 2 16 17 212.66042371 0.08324245 + 167 dih 14 2 16 1 23.34040428 0.07536293 + 168 dih 14 2 16 8 -10.74522673 0.07044056 + 169 dih 14 2 16 13 70.13299460 -0.04186311 + 170 dih 13 14 16 15 198.41648670 0.08054303 + 171 dih 13 14 16 18 -39.92584448 0.06833033 + 172 dih 13 14 16 17 79.11336646 0.06782942 + 173 dih 13 14 16 1 -49.36057676 0.21990326 + 174 dih 13 14 16 8 210.57400182 0.09627029 + 175 dih 13 14 16 2 48.67502101 -0.00487804 + 176 dih 2 14 16 15 149.74146569 0.08542108 + 177 dih 2 14 16 18 271.39913451 0.07320837 + 178 dih 2 14 16 17 30.43834545 0.07270746 + 179 dih 2 14 16 1 261.96440223 0.22478130 + 180 dih 2 14 16 8 161.89898081 0.10114834 + 181 dih 2 14 16 13 -48.67502101 0.00487804 + 182 dih 14 13 16 15 20.04319985 0.08005854 + 183 dih 14 13 16 18 141.33869356 0.06270676 + 184 dih 14 13 16 17 260.89767045 0.07501197 + 185 dih 14 13 16 1 24.61041138 0.02552663 + 186 dih 14 13 16 8 17.82071114 0.03825864 + 187 dih 14 13 16 2 -64.05392326 -0.04671737 + +---------------------------------------------------------------------- +Geometry Convergence after Step 92 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48569339 Hartree +energy change -0.00006065 0.00018000 T +constrained gradient max 0.00406044 0.00100000 F +constrained gradient rms 0.00103920 0.00066667 F +gradient max 0.00406044 +gradient rms 0.00103920 +cart. step max 0.03103161 0.01000000 F +cart. step rms 0.01055109 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55902664 -0.74265451 0.08259744 + 2 C 1.48323449 -1.01128342 0.88339326 + 3 C 0.90231772 -0.11097991 1.87566321 + 4 C 1.49956517 1.33857072 2.03081889 + 5 F 0.78186744 2.07994617 2.89239997 + 6 F 1.54535955 2.00416252 0.83238996 + 7 F 2.79100108 1.26733412 2.50352506 + 8 C 2.95868591 -1.65477134 -0.93510423 + 9 N 3.26864129 -2.38691086 -1.78559309 + 10 H 3.01209846 0.24290737 0.04361274 + 11 H 1.00062305 -1.98405839 0.83816042 + 12 O -0.01710276 -0.43989377 2.61176527 + 13 I -1.90062703 1.27174676 -0.63382494 + 14 I -0.87245687 -0.90104972 -1.92410139 + 15 H 5.18083365 -1.90156326 0.75955907 + 16 C 4.69183061 -1.28655007 1.50553150 + 17 H 4.11865021 -1.76272483 2.29173998 + 18 H 4.98535196 -0.25058936 1.62690942 + +Total System Charge 0.00000 + + *** GOStep93 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002540 0.000536 -0.001545 + 2 C -0.003241 -0.001362 0.000350 + 3 C 0.000299 -0.000914 -0.000954 + 4 C 0.000310 0.000099 0.000564 + 5 F 0.000003 -0.000059 0.000024 + 6 F -0.000100 0.000008 -0.000108 + 7 F -0.000193 0.000000 -0.000156 + 8 C 0.000014 -0.000180 0.000213 + 9 N 0.000180 0.000234 0.000205 + 10 H -0.000390 0.000150 -0.000136 + 11 H 0.000175 -0.000015 -0.000077 + 12 O 0.000833 0.000291 0.000246 + 13 I -0.000519 -0.000348 -0.001641 + 14 I 0.000225 0.001258 0.002459 + 15 H -0.000053 -0.000247 0.000233 + 16 C -0.000035 0.000445 0.000209 + 17 H -0.000092 0.000097 -0.000028 + 18 H 0.000044 0.000007 0.000143 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.28622E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.28622 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36775882 -0.02704145 + 2 bnd 2 3 0 0 1.46034598 0.00891285 + 3 bnd 3 4 0 0 1.57542845 0.00227639 + 4 bnd 4 6 0 0 1.37162003 -0.00094556 + 5 bnd 4 5 0 0 1.34426543 0.00006626 + 6 bnd 4 7 0 0 1.37707389 -0.00362462 + 7 bnd 1 8 0 0 1.42386844 -0.00455946 + 8 bnd 8 9 0 0 1.16423018 -0.00066724 + 9 bnd 1 10 0 0 1.08541517 0.00102611 + 10 bnd 2 11 0 0 1.08685369 0.00031962 + 11 bnd 3 12 0 0 1.22285101 -0.00505820 + 12 bnd 13 14 0 0 2.72818470 -0.00010618 + 13 bnd 15 16 0 0 1.08343900 -0.00064906 + 14 bnd 16 18 0 0 1.08355986 0.00006116 + 15 bnd 16 17 0 0 1.08323679 0.00007309 + 16 bnd 1 16 0 0 2.62095717 0.40726143 + 17 bnd 8 16 0 0 3.01597086 0.21049768 + 18 bnd 2 14 0 0 3.66653235 0.10909284 + 19 bnd 2 16 0 0 3.27992634 0.30379016 + 20 bnd 14 16 0 0 6.54769329 0.35355622 + 21 bnd 13 16 0 0 7.38797851 0.27064875 + 22 ang 2 1 8 0 120.89227153 0.01042389 + 23 ang 2 1 10 0 121.84855684 0.00805646 + 24 ang 2 1 16 0 106.34535828 -0.02662121 + 25 ang 8 1 10 0 116.02891435 0.00045789 + 26 ang 8 1 16 0 91.52981819 -0.06144979 + 27 ang 10 1 16 0 82.42943111 -0.02485653 + 28 ang 1 2 3 0 126.12990999 -0.00540539 + 29 ang 1 2 11 0 120.04478054 0.00666171 + 30 ang 1 2 14 0 92.93056927 -0.04872280 + 31 ang 1 2 16 0 50.06679375 0.04862404 + 32 ang 3 2 11 0 113.79285204 -0.00124036 + 33 ang 3 2 14 0 104.25092267 0.05971023 + 34 ang 3 2 16 0 108.17974618 -0.02039483 + 35 ang 11 2 14 0 73.12707172 -0.00700780 + 36 ang 11 2 16 0 111.54095014 -0.02365596 + 37 ang 14 2 16 0 140.92082183 -0.01953465 + 38 ang 2 3 4 0 118.90475688 0.00355921 + 39 ang 2 3 12 0 122.83900795 -0.00404198 + 40 ang 4 3 12 0 118.24430493 0.00026978 + 41 ang 3 4 6 0 111.90660898 0.00003060 + 42 ang 3 4 5 0 111.60248351 -0.00130655 + 43 ang 3 4 7 0 109.98264493 -0.00107077 + 44 ang 6 4 5 0 108.07139486 -0.00028876 + 45 ang 6 4 7 0 107.08060537 0.00155665 + 46 ang 5 4 7 0 108.01175913 0.00125151 + 47 ang 1 8 16 0 60.30980347 0.08239438 + 48 ang 9 8 16 0 120.99391253 -0.08287414 + 49 ang 14 13 16 0 61.63265563 0.01972943 + 50 ang 13 14 2 0 84.48771816 -0.02311007 + 51 ang 13 14 16 0 96.85939396 -0.01323012 + 52 ang 15 16 18 0 119.83984033 0.00827734 + 53 ang 15 16 17 0 119.27612862 0.00770847 + 54 ang 15 16 1 0 96.38880327 -0.03053226 + 55 ang 15 16 8 0 68.46215298 -0.00996267 + 56 ang 15 16 2 0 111.01228834 -0.03627102 + 57 ang 15 16 14 0 93.22936803 -0.05785823 + 58 ang 15 16 13 0 113.57386387 -0.07143265 + 59 ang 18 16 17 0 118.83629138 0.00848523 + 60 ang 18 16 1 0 94.75221702 -0.01727910 + 61 ang 18 16 8 0 111.28715663 -0.01596617 + 62 ang 18 16 2 0 101.88831763 -0.02803404 + 63 ang 18 16 14 0 103.44937155 -0.00417421 + 64 ang 18 16 13 0 86.73742893 -0.01720420 + 65 ang 17 16 1 0 93.13424984 -0.05189435 + 66 ang 17 16 8 0 103.27353437 -0.06548774 + 67 ang 17 16 2 0 69.93609490 -0.02991083 + 68 ang 17 16 14 0 87.50008719 -0.03658552 + 69 ang 17 16 13 0 83.69787555 -0.00772775 + 70 ang 1 16 14 0 8.84050997 0.00921231 + 71 ang 1 16 13 0 17.21575485 -0.04690635 + 72 ang 8 16 2 0 45.13744595 -0.03931076 + 73 ang 8 16 14 0 25.17245201 -0.04848425 + 74 ang 8 16 13 0 45.18389022 -0.06592353 + 75 ang 2 16 14 0 20.67113678 0.00513935 + 76 ang 2 16 13 0 16.88215955 -0.00274755 + 77 dih 8 1 2 3 185.83730968 -0.07698882 + 78 dih 8 1 2 11 8.04357866 -0.07768211 + 79 dih 8 1 2 14 -64.13008709 -0.04131483 + 80 dih 8 1 2 16 101.99883800 -0.08878012 + 81 dih 10 1 2 3 -7.33933114 0.05649246 + 82 dih 10 1 2 11 174.86693785 0.05579917 + 83 dih 10 1 2 14 102.69327210 0.09216645 + 84 dih 10 1 2 16 268.82219718 0.04470116 + 85 dih 16 1 2 3 83.83847168 0.01179130 + 86 dih 16 1 2 11 266.04474067 0.01109801 + 87 dih 16 1 2 14 193.87107492 0.04746529 + 88 dih 1 2 3 4 2.80184689 -0.00444928 + 89 dih 1 2 3 12 184.08143553 0.00594293 + 90 dih 11 2 3 4 180.71468650 -0.00366942 + 91 dih 11 2 3 12 1.99427514 0.00672279 + 92 dih 14 2 3 4 258.28165339 0.01258797 + 93 dih 14 2 3 12 79.56124204 0.02298018 + 94 dih 16 2 3 4 56.16352383 0.04311794 + 95 dih 16 2 3 12 237.44311248 0.05351015 + 96 dih 2 3 4 6 53.05879438 -0.00726935 + 97 dih 2 3 4 5 174.31308199 -0.00854603 + 98 dih 2 3 4 7 -65.82806726 -0.00853148 + 99 dih 12 3 4 6 231.83839123 -0.01726164 + 100 dih 12 3 4 5 -6.90732115 -0.01853833 + 101 dih 12 3 4 7 112.95152959 -0.01852377 + 102 dih 2 1 8 16 249.87635252 0.06825944 + 103 dih 10 1 8 16 82.32069884 -0.05840035 + 104 dih 16 13 14 2 13.65832317 0.01035203 + 105 dih 2 1 16 15 130.18336806 0.00496733 + 106 dih 2 1 16 18 250.96197886 0.00618837 + 107 dih 2 1 16 17 10.25324772 0.00767856 + 108 dih 2 1 16 8 122.89315106 -0.01238426 + 109 dih 2 1 16 14 60.73636952 0.14517615 + 110 dih 2 1 16 13 -46.50573875 -0.04024947 + 111 dih 8 1 16 15 7.29021700 0.01735159 + 112 dih 8 1 16 18 128.06882780 0.01857264 + 113 dih 8 1 16 17 247.36009666 0.02006282 + 114 dih 8 1 16 2 237.10684894 0.01238426 + 115 dih 8 1 16 14 -62.15678155 0.15756042 + 116 dih 8 1 16 13 190.60111018 -0.02786521 + 117 dih 10 1 16 15 251.23151593 0.00630641 + 118 dih 10 1 16 18 12.01012674 0.00752746 + 119 dih 10 1 16 17 131.30139560 0.00901764 + 120 dih 10 1 16 8 243.94129894 -0.01104518 + 121 dih 10 1 16 2 121.04814787 0.00133908 + 122 dih 10 1 16 14 181.78451739 0.14651524 + 123 dih 10 1 16 13 74.54240912 -0.03891039 + 124 dih 1 8 16 15 187.79178817 0.01832399 + 125 dih 1 8 16 18 -57.35324933 0.03092099 + 126 dih 1 8 16 17 71.23697619 -0.00881889 + 127 dih 1 8 16 2 28.29720780 -0.00188360 + 128 dih 1 8 16 14 18.63195270 0.03952648 + 129 dih 1 8 16 13 4.40222566 -0.01975593 + 130 dih 9 8 16 15 7.20727578 0.01750082 + 131 dih 9 8 16 18 122.06223828 0.03009782 + 132 dih 9 8 16 17 250.65246381 -0.00964206 + 133 dih 9 8 16 1 179.41548762 -0.00082316 + 134 dih 9 8 16 2 207.71269542 -0.00270677 + 135 dih 9 8 16 14 198.04744032 0.03870331 + 136 dih 9 8 16 13 183.81771327 -0.02057910 + 137 dih 1 2 14 13 244.89188045 0.07200871 + 138 dih 1 2 14 16 16.95440051 0.07090667 + 139 dih 3 2 14 13 13.36425992 0.06754544 + 140 dih 3 2 14 16 145.42677998 0.06644339 + 141 dih 11 2 14 13 124.33735958 0.04947726 + 142 dih 11 2 14 16 256.39987964 0.04837522 + 143 dih 16 2 14 13 227.93747994 0.00110204 + 144 dih 1 2 16 15 -54.42176156 0.02214325 + 145 dih 1 2 16 18 74.30209347 -0.00572440 + 146 dih 1 2 16 17 190.90706416 0.00812639 + 147 dih 1 2 16 8 -33.99272208 -0.00573751 + 148 dih 1 2 16 14 -22.32138217 -0.07725358 + 149 dih 1 2 16 13 47.67595561 -0.11320552 + 150 dih 3 2 16 15 183.27237391 0.01788705 + 151 dih 3 2 16 18 -48.00377106 -0.00998060 + 152 dih 3 2 16 17 68.60119963 0.00387019 + 153 dih 3 2 16 1 237.69413547 -0.00425620 + 154 dih 3 2 16 8 203.70141339 -0.00999371 + 155 dih 3 2 16 14 215.37275330 -0.08150979 + 156 dih 3 2 16 13 -74.62990892 -0.11746172 + 157 dih 11 2 16 15 57.38876716 0.04927842 + 158 dih 11 2 16 18 186.11262219 0.02141077 + 159 dih 11 2 16 17 -57.28240712 0.03526156 + 160 dih 11 2 16 1 111.81052872 0.02713517 + 161 dih 11 2 16 8 77.81780664 0.02139766 + 162 dih 11 2 16 14 89.48914655 -0.05011841 + 163 dih 11 2 16 13 159.48648433 -0.08607034 + 164 dih 14 2 16 15 -32.10037939 0.09939683 + 165 dih 14 2 16 18 96.62347564 0.07152918 + 166 dih 14 2 16 17 213.22844632 0.08537997 + 167 dih 14 2 16 1 22.32138217 0.07725358 + 168 dih 14 2 16 8 -11.67133991 0.07151607 + 169 dih 14 2 16 13 69.99733778 -0.03595193 + 170 dih 13 14 16 15 198.30749231 0.08436110 + 171 dih 13 14 16 18 -39.96267468 0.07324081 + 172 dih 13 14 16 17 79.11140394 0.07221753 + 173 dih 13 14 16 1 -50.44329190 0.21673263 + 174 dih 13 14 16 8 208.39873031 0.10112660 + 175 dih 13 14 16 2 48.09974973 -0.00238553 + 176 dih 2 14 16 15 150.20774258 0.08674663 + 177 dih 2 14 16 18 271.93757559 0.07562634 + 178 dih 2 14 16 17 31.01165420 0.07460306 + 179 dih 2 14 16 1 261.45695837 0.21911816 + 180 dih 2 14 16 8 160.29898058 0.10351213 + 181 dih 2 14 16 13 -48.09974973 0.00238553 + 182 dih 14 13 16 15 20.00937056 0.08434933 + 183 dih 14 13 16 18 141.26727446 0.06745471 + 184 dih 14 13 16 17 260.76073490 0.08033281 + 185 dih 14 13 16 1 23.59965008 0.02767533 + 186 dih 14 13 16 8 16.56934140 0.04166584 + 187 dih 14 13 16 2 -64.78979528 -0.03815615 + +---------------------------------------------------------------------- +Geometry Convergence after Step 93 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48574507 Hartree +energy change -0.00005168 0.00018000 T +constrained gradient max 0.00324340 0.00100000 F +constrained gradient rms 0.00082078 0.00066667 F +gradient max 0.00324340 +gradient rms 0.00082078 +cart. step max 0.02891869 0.01000000 F +cart. step rms 0.01042411 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56550572 -0.75026605 0.08744683 + 2 C 1.48525274 -1.01261709 0.88729333 + 3 C 0.90448244 -0.10885285 1.87560598 + 4 C 1.50548351 1.33914088 2.02946903 + 5 F 0.78638809 2.08535849 2.88570282 + 6 F 1.55881226 2.00134121 0.82936771 + 7 F 2.79479014 1.26576745 2.50808978 + 8 C 2.95525457 -1.66299950 -0.93383570 + 9 N 3.25615907 -2.39596848 -1.78677512 + 10 H 3.01803894 0.23522512 0.04263376 + 11 H 0.99827534 -1.98325128 0.84240670 + 12 O -0.01944213 -0.43291251 2.60867077 + 13 I -1.90205773 1.25024440 -0.61003771 + 14 I -0.84588237 -0.88709329 -1.93788626 + 15 H 5.18245223 -1.87448427 0.75001316 + 16 C 4.67714770 -1.27849647 1.50064771 + 17 H 4.11180678 -1.77727583 2.27848455 + 18 H 4.95643327 -0.24122168 1.64214522 + +Total System Charge 0.00000 + + *** GOStep94 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002453 0.000404 -0.002092 + 2 C -0.003505 -0.001425 0.000427 + 3 C 0.000116 -0.000933 -0.000683 + 4 C 0.000351 0.000063 0.000600 + 5 F -0.000003 -0.000029 0.000011 + 6 F -0.000076 0.000014 -0.000104 + 7 F -0.000239 0.000045 -0.000181 + 8 C -0.000003 -0.000130 0.000011 + 9 N 0.000086 0.000282 0.000281 + 10 H -0.000205 0.000069 -0.000063 + 11 H 0.000007 0.000060 -0.000019 + 12 O 0.000863 0.000292 0.000051 + 13 I -0.000560 -0.000192 -0.001442 + 14 I 0.000277 0.001029 0.002320 + 15 H -0.000067 -0.000237 0.000228 + 16 C 0.000601 0.000560 0.000668 + 17 H -0.000166 0.000131 -0.000101 + 18 H 0.000070 -0.000005 0.000089 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.29479E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.29479 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36949954 -0.02161872 + 2 bnd 2 3 0 0 1.45974170 0.00843740 + 3 bnd 3 4 0 0 1.57529742 0.00245593 + 4 bnd 4 6 0 0 1.37171295 -0.00106944 + 5 bnd 4 5 0 0 1.34427499 0.00008637 + 6 bnd 4 7 0 0 1.37723385 -0.00390750 + 7 bnd 1 8 0 0 1.42408024 -0.00651896 + 8 bnd 8 9 0 0 1.16417039 -0.00035928 + 9 bnd 1 10 0 0 1.08535127 0.00102635 + 10 bnd 2 11 0 0 1.08687283 0.00022360 + 11 bnd 3 12 0 0 1.22312521 -0.00556279 + 12 bnd 13 14 0 0 2.72890098 -0.00186300 + 13 bnd 15 16 0 0 1.08350650 -0.00076417 + 14 bnd 16 18 0 0 1.08349479 0.00015874 + 15 bnd 16 17 0 0 1.08324576 -0.00004870 + 16 bnd 1 16 0 0 2.59522560 0.41890479 + 17 bnd 8 16 0 0 3.00657080 0.20562558 + 18 bnd 2 14 0 0 3.66491294 0.09452224 + 19 bnd 2 16 0 0 3.26114839 0.31141468 + 20 bnd 14 16 0 0 6.51771229 0.36737980 + 21 bnd 13 16 0 0 7.35768084 0.30345108 + 22 ang 2 1 8 0 120.79365609 0.01169631 + 23 ang 2 1 10 0 121.79899123 0.00812361 + 24 ang 2 1 16 0 106.54617265 -0.02982596 + 25 ang 8 1 10 0 115.99139050 0.00084898 + 26 ang 8 1 16 0 92.14197319 -0.06740595 + 27 ang 10 1 16 0 82.41721435 -0.02593225 + 28 ang 1 2 3 0 126.20301118 -0.00394499 + 29 ang 1 2 11 0 120.02522017 0.00665463 + 30 ang 1 2 14 0 92.57592415 -0.04058936 + 31 ang 1 2 16 0 49.71586979 0.05106728 + 32 ang 3 2 11 0 113.74152890 -0.00263113 + 33 ang 3 2 14 0 104.33825489 0.04948164 + 34 ang 3 2 16 0 108.21285153 -0.01777652 + 35 ang 11 2 14 0 73.36691015 -0.00811369 + 36 ang 11 2 16 0 111.93140900 -0.02597744 + 37 ang 14 2 16 0 140.38428030 -0.00925625 + 38 ang 2 3 4 0 118.90982293 0.00408255 + 39 ang 2 3 12 0 122.83896437 -0.00482442 + 40 ang 4 3 12 0 118.24118069 0.00053221 + 41 ang 3 4 6 0 111.90824394 -0.00041446 + 42 ang 3 4 5 0 111.61546352 -0.00115766 + 43 ang 3 4 7 0 110.00679132 -0.00083295 + 44 ang 6 4 5 0 108.06389751 -0.00016468 + 45 ang 6 4 7 0 107.05977492 0.00135445 + 46 ang 5 4 7 0 107.99894528 0.00138976 + 47 ang 1 8 16 0 59.60767807 0.08834302 + 48 ang 9 8 16 0 121.71799238 -0.08810698 + 49 ang 14 13 16 0 61.59632621 0.01638487 + 50 ang 13 14 2 0 84.14037607 -0.01216132 + 51 ang 13 14 16 0 96.79364480 -0.00862353 + 52 ang 15 16 18 0 119.79198219 0.00822034 + 53 ang 15 16 17 0 119.18162378 0.00778760 + 54 ang 15 16 1 0 96.55583879 -0.03030175 + 55 ang 15 16 8 0 68.64062383 -0.00901834 + 56 ang 15 16 2 0 111.77757309 -0.04840760 + 57 ang 15 16 14 0 93.59655027 -0.05937038 + 58 ang 15 16 13 0 114.03701619 -0.07285808 + 59 ang 18 16 17 0 118.78723422 0.00882398 + 60 ang 18 16 1 0 94.93293619 -0.01732988 + 61 ang 18 16 8 0 112.07378640 -0.03091938 + 62 ang 18 16 2 0 101.46681198 -0.01510687 + 63 ang 18 16 14 0 103.28719533 -0.00108925 + 64 ang 18 16 13 0 86.49866261 -0.00973515 + 65 ang 17 16 1 0 93.44464158 -0.05354686 + 66 ang 17 16 8 0 102.92344173 -0.05274652 + 67 ang 17 16 2 0 70.23154361 -0.03223669 + 68 ang 17 16 14 0 87.95004160 -0.03964988 + 69 ang 17 16 13 0 84.12047588 -0.01545009 + 70 ang 1 16 14 0 8.50882840 0.01229171 + 71 ang 1 16 13 0 17.49568394 -0.04619484 + 72 ang 8 16 2 0 45.37907077 -0.03890438 + 73 ang 8 16 14 0 25.20228091 -0.04250639 + 74 ang 8 16 13 0 45.53730883 -0.06488922 + 75 ang 2 16 14 0 21.01072461 -0.00079008 + 76 ang 2 16 13 0 16.82741836 0.00013854 + 77 dih 8 1 2 3 186.38380554 -0.08131461 + 78 dih 8 1 2 11 8.51457246 -0.08472692 + 79 dih 8 1 2 14 -63.73079187 -0.05172829 + 80 dih 8 1 2 16 102.85275575 -0.09769605 + 81 dih 10 1 2 3 -7.74251904 0.06439955 + 82 dih 10 1 2 11 174.38824788 0.06098724 + 83 dih 10 1 2 14 102.14288356 0.09398587 + 84 dih 10 1 2 16 268.72643117 0.04801811 + 85 dih 16 1 2 3 83.53104979 0.01638143 + 86 dih 16 1 2 11 265.66181671 0.01296913 + 87 dih 16 1 2 14 193.41645239 0.04596776 + 88 dih 1 2 3 4 2.81760204 -0.00982298 + 89 dih 1 2 3 12 183.99103194 0.00040225 + 90 dih 11 2 3 4 180.80226149 -0.00645494 + 91 dih 11 2 3 12 1.97569139 0.00377029 + 92 dih 14 2 3 4 258.66031100 0.00434845 + 93 dih 14 2 3 12 79.83374090 0.01457368 + 94 dih 16 2 3 4 55.75400504 0.04236021 + 95 dih 16 2 3 12 236.92743494 0.05258544 + 96 dih 2 3 4 6 52.95306905 -0.00517567 + 97 dih 2 3 4 5 174.20807385 -0.00650164 + 98 dih 2 3 4 7 -65.92468741 -0.00605939 + 99 dih 12 3 4 6 231.83394533 -0.01502355 + 100 dih 12 3 4 5 -6.91104987 -0.01634952 + 101 dih 12 3 4 7 112.95618887 -0.01590727 + 102 dih 2 1 8 16 249.26476348 0.07556834 + 103 dih 10 1 8 16 82.60702053 -0.06260120 + 104 dih 16 13 14 2 13.66798440 0.01028635 + 105 dih 2 1 16 15 131.78678832 -0.03072530 + 106 dih 2 1 16 18 252.57732898 -0.02953697 + 107 dih 2 1 16 17 11.87971528 -0.02788655 + 108 dih 2 1 16 8 123.06213219 -0.01340467 + 109 dih 2 1 16 14 61.74919256 0.11267872 + 110 dih 2 1 16 13 -45.95854567 -0.04844430 + 111 dih 8 1 16 15 8.72465612 -0.01732062 + 112 dih 8 1 16 18 129.51519679 -0.01613230 + 113 dih 8 1 16 17 248.81758309 -0.01448187 + 114 dih 8 1 16 2 236.93786781 0.01340467 + 115 dih 8 1 16 14 -61.31293963 0.12608340 + 116 dih 8 1 16 13 190.97932213 -0.03503963 + 117 dih 10 1 16 15 252.78449350 -0.02968180 + 118 dih 10 1 16 18 13.57503417 -0.02849347 + 119 dih 10 1 16 17 132.87742047 -0.02684305 + 120 dih 10 1 16 8 244.05983738 -0.01236118 + 121 dih 10 1 16 2 120.99770519 0.00104350 + 122 dih 10 1 16 14 182.74689775 0.11372222 + 123 dih 10 1 16 13 75.03915952 -0.04740081 + 124 dih 1 8 16 15 189.31186809 -0.01890721 + 125 dih 1 8 16 18 -56.03636351 -0.00164786 + 126 dih 1 8 16 17 72.73435565 -0.04235193 + 127 dih 1 8 16 2 28.29368801 -0.00079817 + 128 dih 1 8 16 14 17.74777959 0.04616909 + 129 dih 1 8 16 13 4.60150165 -0.02253269 + 130 dih 9 8 16 15 8.77355345 -0.01706836 + 131 dih 9 8 16 18 123.42532185 0.00019099 + 132 dih 9 8 16 17 252.19604101 -0.04051309 + 133 dih 9 8 16 1 179.46168536 0.00183884 + 134 dih 9 8 16 2 207.75537337 0.00104067 + 135 dih 9 8 16 14 197.20946495 0.04800794 + 136 dih 9 8 16 13 184.06318701 -0.02069385 + 137 dih 1 2 14 13 243.46082299 0.09121186 + 138 dih 1 2 14 16 16.11643733 0.07528593 + 139 dih 3 2 14 13 11.90515959 0.08800820 + 140 dih 3 2 14 16 144.56077394 0.07208227 + 141 dih 11 2 14 13 122.84221432 0.07114883 + 142 dih 11 2 14 16 255.49782867 0.05522290 + 143 dih 16 2 14 13 227.34438566 0.01592593 + 144 dih 1 2 16 15 -52.90949210 -0.01277523 + 145 dih 1 2 16 18 75.91788913 -0.04007221 + 146 dih 1 2 16 17 192.61237745 -0.02991282 + 147 dih 1 2 16 8 -33.87071798 -0.00590309 + 148 dih 1 2 16 14 -21.31648725 -0.08161114 + 149 dih 1 2 16 13 48.28887926 -0.11249533 + 150 dih 3 2 16 15 184.66382067 -0.01684440 + 151 dih 3 2 16 18 -46.50879810 -0.04414137 + 152 dih 3 2 16 17 70.18569022 -0.03398199 + 153 dih 3 2 16 1 237.57331277 -0.00406917 + 154 dih 3 2 16 8 203.70259479 -0.00997226 + 155 dih 3 2 16 14 216.25682552 -0.08568031 + 156 dih 3 2 16 13 -74.13780797 -0.11656450 + 157 dih 11 2 16 15 58.55004650 0.01609932 + 158 dih 11 2 16 18 187.37742773 -0.01119765 + 159 dih 11 2 16 17 -55.92808395 -0.00103827 + 160 dih 11 2 16 1 111.45953860 0.02887456 + 161 dih 11 2 16 8 77.58882062 0.02297147 + 162 dih 11 2 16 14 90.14305135 -0.05273658 + 163 dih 11 2 16 13 159.74841787 -0.08362077 + 164 dih 14 2 16 15 -31.59300485 0.06883591 + 165 dih 14 2 16 18 97.23437638 0.04153893 + 166 dih 14 2 16 17 213.92886470 0.05169832 + 167 dih 14 2 16 1 21.31648725 0.08161114 + 168 dih 14 2 16 8 -12.55423073 0.07570805 + 169 dih 14 2 16 13 69.60536652 -0.03088419 + 170 dih 13 14 16 15 198.28369033 0.06972734 + 171 dih 13 14 16 18 -39.95581250 0.05865547 + 172 dih 13 14 16 17 79.16601479 0.05736881 + 173 dih 13 14 16 1 -51.04379124 0.20535278 + 174 dih 13 14 16 8 206.15197622 0.12662570 + 175 dih 13 14 16 2 47.45700757 0.01413557 + 176 dih 2 14 16 15 150.82668276 0.05559177 + 177 dih 2 14 16 18 272.58717994 0.04451990 + 178 dih 2 14 16 17 31.70900723 0.04323324 + 179 dih 2 14 16 1 261.49920119 0.19121721 + 180 dih 2 14 16 8 158.69496865 0.11249013 + 181 dih 2 14 16 13 -47.45700757 -0.01413557 + 182 dih 14 13 16 15 20.04963225 0.06836825 + 183 dih 14 13 16 18 141.23158999 0.05459828 + 184 dih 14 13 16 17 260.65839301 0.06711613 + 185 dih 14 13 16 1 22.50235520 0.04118992 + 186 dih 14 13 16 8 15.24604824 0.06006514 + 187 dih 14 13 16 2 -65.85511249 -0.01627129 + +---------------------------------------------------------------------- +Geometry Convergence after Step 94 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48580933 Hartree +energy change -0.00006426 0.00018000 T +constrained gradient max 0.00350870 0.00100000 F +constrained gradient rms 0.00084226 0.00066667 F +gradient max 0.00350870 +gradient rms 0.00084226 +cart. step max 0.02468806 0.01000000 F +cart. step rms 0.00913602 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55171266 -0.74704221 0.08279239 + 2 C 1.47778567 -1.00871856 0.88988346 + 3 C 0.90456266 -0.10463765 1.88327824 + 4 C 1.50673238 1.34336998 2.03386519 + 5 F 0.79161082 2.08999628 2.89308258 + 6 F 1.55459961 2.00526172 0.83341393 + 7 F 2.79793256 1.26980022 2.50656967 + 8 C 2.94264754 -1.66278397 -0.93483043 + 9 N 3.24496073 -2.39823360 -1.78495617 + 10 H 3.00896559 0.23639678 0.03898093 + 11 H 0.98911430 -1.97869394 0.84791944 + 12 O -0.01305691 -0.42958291 2.62326553 + 13 I -1.89677293 1.23798755 -0.62763487 + 14 I -0.83943476 -0.89419757 -1.96257432 + 15 H 5.19851689 -1.85969819 0.74087751 + 16 C 4.68986409 -1.28285003 1.50406833 + 17 H 4.12324106 -1.80013112 2.26881206 + 18 H 4.95591863 -0.24460456 1.66262908 + +Total System Charge 0.00000 + + *** GOStep95 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003741 0.000242 -0.002647 + 2 C -0.004241 -0.001482 0.001337 + 3 C 0.000075 -0.001029 -0.000620 + 4 C 0.000315 -0.000061 0.000715 + 5 F 0.000067 0.000013 -0.000045 + 6 F -0.000050 0.000090 -0.000074 + 7 F -0.000287 0.000135 -0.000198 + 8 C 0.000291 -0.000399 -0.000542 + 9 N -0.000093 0.000650 0.000757 + 10 H -0.000338 0.000125 -0.000249 + 11 H 0.000002 0.000056 -0.000014 + 12 O 0.000939 0.000302 -0.000023 + 13 I -0.000586 -0.000225 -0.001529 + 14 I 0.000221 0.001113 0.002335 + 15 H -0.000068 -0.000217 0.000231 + 16 C -0.000009 0.000591 0.000436 + 17 H -0.000090 0.000145 -0.000022 + 18 H 0.000112 -0.000048 0.000155 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.30532E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30532 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36864520 -0.03394820 + 2 bnd 2 3 0 0 1.46040409 0.00972260 + 3 bnd 3 4 0 0 1.57543991 0.00200475 + 4 bnd 4 6 0 0 1.37166876 -0.00124320 + 5 bnd 4 5 0 0 1.34428576 0.00025603 + 6 bnd 4 7 0 0 1.37697492 -0.00375700 + 7 bnd 1 8 0 0 1.42371671 -0.00461623 + 8 bnd 8 9 0 0 1.16404175 0.00143725 + 9 bnd 1 10 0 0 1.08542707 0.00102944 + 10 bnd 2 11 0 0 1.08692820 0.00030014 + 11 bnd 3 12 0 0 1.22278219 -0.00551626 + 12 bnd 13 14 0 0 2.72878008 -0.00076120 + 13 bnd 15 16 0 0 1.08348590 -0.00062058 + 14 bnd 16 18 0 0 1.08345752 0.00009765 + 15 bnd 16 17 0 0 1.08327022 0.00001402 + 16 bnd 1 16 0 0 2.62274795 0.43298627 + 17 bnd 8 16 0 0 3.02412676 0.21306267 + 18 bnd 2 14 0 0 3.67683845 0.10238672 + 19 bnd 2 16 0 0 3.28174023 0.30907196 + 20 bnd 14 16 0 0 6.53772191 0.37222432 + 21 bnd 13 16 0 0 7.36767045 0.26601499 + 22 ang 2 1 8 0 120.92928085 0.01106025 + 23 ang 2 1 10 0 121.84230308 0.01006020 + 24 ang 2 1 16 0 106.32372887 -0.03359440 + 25 ang 8 1 10 0 115.99190399 0.00120908 + 26 ang 8 1 16 0 91.83828658 -0.06985356 + 27 ang 10 1 16 0 82.15696796 -0.02941251 + 28 ang 1 2 3 0 126.21048891 -0.00752961 + 29 ang 1 2 11 0 120.04175473 0.00838602 + 30 ang 1 2 14 0 91.78060084 -0.04591268 + 31 ang 1 2 16 0 50.08327877 0.05628232 + 32 ang 3 2 11 0 113.71860010 -0.00088699 + 33 ang 3 2 14 0 105.13286126 0.05776253 + 34 ang 3 2 16 0 107.97399113 -0.02607604 + 35 ang 11 2 14 0 73.41143909 -0.00566768 + 36 ang 11 2 16 0 111.88390491 -0.02665462 + 37 ang 14 2 16 0 139.87460690 -0.00948832 + 38 ang 2 3 4 0 118.94566202 0.00290141 + 39 ang 2 3 12 0 122.79864962 -0.00374459 + 40 ang 4 3 12 0 118.24463454 0.00061113 + 41 ang 3 4 6 0 111.91304300 -0.00101624 + 42 ang 3 4 5 0 111.60737718 -0.00210695 + 43 ang 3 4 7 0 110.00609330 -0.00144971 + 44 ang 6 4 5 0 108.05531294 0.00070742 + 45 ang 6 4 7 0 107.06756777 0.00243050 + 46 ang 5 4 7 0 108.00433123 0.00173946 + 47 ang 1 8 16 0 60.09211419 0.09112597 + 48 ang 9 8 16 0 121.21945876 -0.09063489 + 49 ang 14 13 16 0 61.82268421 0.02421614 + 50 ang 13 14 2 0 83.62761944 -0.02579131 + 51 ang 13 14 16 0 96.58959059 -0.01806056 + 52 ang 15 16 18 0 119.86692851 0.00883713 + 53 ang 15 16 17 0 119.24823638 0.00781464 + 54 ang 15 16 1 0 96.30240557 -0.03024384 + 55 ang 15 16 8 0 68.67082671 -0.00921947 + 56 ang 15 16 2 0 111.84764514 -0.03954792 + 57 ang 15 16 14 0 93.16406110 -0.05563134 + 58 ang 15 16 13 0 113.45644965 -0.06800529 + 59 ang 18 16 17 0 118.86328710 0.00914536 + 60 ang 18 16 1 0 94.80286241 -0.01933369 + 61 ang 18 16 8 0 112.35180096 -0.02046033 + 62 ang 18 16 2 0 100.81804587 -0.02711969 + 63 ang 18 16 14 0 103.19804028 -0.00472708 + 64 ang 18 16 13 0 86.21579806 -0.01587979 + 65 ang 17 16 1 0 93.07785596 -0.05554896 + 66 ang 17 16 8 0 101.95493018 -0.06660327 + 67 ang 17 16 2 0 70.12592502 -0.03285861 + 68 ang 17 16 14 0 87.72692834 -0.04378838 + 69 ang 17 16 13 0 84.26202588 -0.01798245 + 70 ang 1 16 14 0 8.51529050 0.01119467 + 71 ang 1 16 13 0 17.15695014 -0.04215351 + 72 ang 8 16 2 0 45.09487517 -0.04083911 + 73 ang 8 16 14 0 24.65844929 -0.04465729 + 74 ang 8 16 13 0 45.01943608 -0.06202537 + 75 ang 2 16 14 0 21.25061746 -0.00042954 + 76 ang 2 16 13 0 16.71553266 -0.00540259 + 77 dih 8 1 2 3 185.84306243 -0.09235916 + 78 dih 8 1 2 11 7.93576737 -0.09102183 + 79 dih 8 1 2 14 -63.88544205 -0.05770326 + 80 dih 8 1 2 16 102.38323807 -0.10338148 + 81 dih 10 1 2 3 -7.37126320 0.06508816 + 82 dih 10 1 2 11 174.72144174 0.06642549 + 83 dih 10 1 2 14 102.90023231 0.09974406 + 84 dih 10 1 2 16 269.16891244 0.05406584 + 85 dih 16 1 2 3 83.45982436 0.01102232 + 86 dih 16 1 2 11 265.55252930 0.01235964 + 87 dih 16 1 2 14 193.73131988 0.04567822 + 88 dih 1 2 3 4 2.83987884 -0.00023529 + 89 dih 1 2 3 12 184.07153219 0.01108279 + 90 dih 11 2 3 4 180.86121529 -0.00135171 + 91 dih 11 2 3 12 2.09286864 0.00996636 + 92 dih 14 2 3 4 259.07728926 0.01562124 + 93 dih 14 2 3 12 80.30894261 0.02693932 + 94 dih 16 2 3 4 56.07343473 0.05332214 + 95 dih 16 2 3 12 237.30508808 0.06464022 + 96 dih 2 3 4 6 52.79495006 -0.00389500 + 97 dih 2 3 4 5 174.03653385 -0.00519594 + 98 dih 2 3 4 7 -66.09516557 -0.00533782 + 99 dih 12 3 4 6 231.61972692 -0.01477164 + 100 dih 12 3 4 5 -7.13868929 -0.01607258 + 101 dih 12 3 4 7 112.72961129 -0.01621446 + 102 dih 2 1 8 16 249.69266753 0.08166528 + 103 dih 10 1 8 16 82.16939775 -0.06773911 + 104 dih 16 13 14 2 13.74965141 0.00620009 + 105 dih 2 1 16 15 133.04501296 -0.00418004 + 106 dih 2 1 16 18 253.84618422 -0.00267851 + 107 dih 2 1 16 17 13.16310745 -0.00109388 + 108 dih 2 1 16 8 123.04137504 -0.01541069 + 109 dih 2 1 16 14 64.30655364 0.12037216 + 110 dih 2 1 16 13 -45.93424535 -0.03285769 + 111 dih 8 1 16 15 10.00363792 0.01123065 + 112 dih 8 1 16 18 130.80480918 0.01273217 + 113 dih 8 1 16 17 250.12173240 0.01431681 + 114 dih 8 1 16 2 236.95862496 0.01541069 + 115 dih 8 1 16 14 -58.73482140 0.13578285 + 116 dih 8 1 16 13 191.02437961 -0.01744700 + 117 dih 10 1 16 15 254.01524314 -0.00211133 + 118 dih 10 1 16 18 14.81641440 -0.00060981 + 119 dih 10 1 16 17 134.13333762 0.00097483 + 120 dih 10 1 16 8 244.01160522 -0.01334198 + 121 dih 10 1 16 2 120.97023017 0.00206871 + 122 dih 10 1 16 14 185.27678382 0.12244087 + 123 dih 10 1 16 13 75.03598483 -0.03078898 + 124 dih 1 8 16 15 190.68192656 0.01176283 + 125 dih 1 8 16 18 -54.64260058 0.02644937 + 126 dih 1 8 16 17 73.71517383 -0.01593941 + 127 dih 1 8 16 2 28.27462875 -0.00087528 + 128 dih 1 8 16 14 17.66025271 0.04405735 + 129 dih 1 8 16 13 4.57412286 -0.01440792 + 130 dih 9 8 16 15 10.12792158 0.00994560 + 131 dih 9 8 16 18 124.80339445 0.02463214 + 132 dih 9 8 16 17 253.16116885 -0.01775664 + 133 dih 9 8 16 1 179.44599503 -0.00181723 + 134 dih 9 8 16 2 207.72062377 -0.00269251 + 135 dih 9 8 16 14 197.10624774 0.04224011 + 136 dih 9 8 16 13 184.02011789 -0.01622516 + 137 dih 1 2 14 13 243.28363366 0.07393208 + 138 dih 1 2 14 16 16.40912202 0.07638448 + 139 dih 3 2 14 13 11.64926562 0.06758795 + 140 dih 3 2 14 16 144.77475398 0.07004035 + 141 dih 11 2 14 13 122.39547471 0.05053332 + 142 dih 11 2 14 16 255.52096306 0.05298572 + 143 dih 16 2 14 13 226.87451164 -0.00245240 + 144 dih 1 2 16 15 -51.50022063 0.01334653 + 145 dih 1 2 16 18 77.02383411 -0.01521251 + 146 dih 1 2 16 17 193.99258620 -0.00126283 + 147 dih 1 2 16 8 -33.84233893 -0.00768993 + 148 dih 1 2 16 14 -21.60115507 -0.08120582 + 149 dih 1 2 16 13 47.47260045 -0.09428774 + 150 dih 3 2 16 15 185.92924411 0.00827517 + 151 dih 3 2 16 18 -45.54670114 -0.02028387 + 152 dih 3 2 16 17 71.42205094 -0.00633419 + 153 dih 3 2 16 1 237.42946474 -0.00507136 + 154 dih 3 2 16 8 203.58712581 -0.01276129 + 155 dih 3 2 16 14 215.82830967 -0.08627719 + 156 dih 3 2 16 13 -75.09793481 -0.09935911 + 157 dih 11 2 16 15 60.05336475 0.04509735 + 158 dih 11 2 16 18 188.57741950 0.01653831 + 159 dih 11 2 16 17 -54.45382842 0.03048799 + 160 dih 11 2 16 1 111.55358539 0.03175082 + 161 dih 11 2 16 8 77.71124645 0.02406089 + 162 dih 11 2 16 14 89.95243031 -0.04945501 + 163 dih 11 2 16 13 159.02618584 -0.06253692 + 164 dih 14 2 16 15 -29.89906556 0.09455236 + 165 dih 14 2 16 18 98.62498919 0.06599332 + 166 dih 14 2 16 17 215.59374127 0.07994300 + 167 dih 14 2 16 1 21.60115507 0.08120582 + 168 dih 14 2 16 8 -12.24118386 0.07351590 + 169 dih 14 2 16 13 69.07375553 -0.01308192 + 170 dih 13 14 16 15 199.29557178 0.07451630 + 171 dih 13 14 16 18 -39.01987668 0.06460892 + 172 dih 13 14 16 17 80.11711176 0.06235332 + 173 dih 13 14 16 1 -48.78608351 0.19164388 + 174 dih 13 14 16 8 205.80375257 0.10155332 + 175 dih 13 14 16 2 46.90086853 -0.00695903 + 176 dih 2 14 16 15 152.39470325 0.08147533 + 177 dih 2 14 16 18 274.07925479 0.07156795 + 178 dih 2 14 16 17 33.21624323 0.06931235 + 179 dih 2 14 16 1 264.31304795 0.19860291 + 180 dih 2 14 16 8 158.90288403 0.10851235 + 181 dih 2 14 16 13 -46.90086853 0.00695903 + 182 dih 14 13 16 15 21.07924850 0.07402964 + 183 dih 14 13 16 18 142.09894202 0.05924167 + 184 dih 14 13 16 17 261.62757668 0.07357308 + 185 dih 14 13 16 1 22.18522523 0.03562055 + 186 dih 14 13 16 8 14.87691229 0.04347771 + 187 dih 14 13 16 2 -66.94597087 -0.01896120 + +---------------------------------------------------------------------- +Geometry Convergence after Step 95 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48585079 Hartree +energy change -0.00004145 0.00018000 T +constrained gradient max 0.00424368 0.00100000 F +constrained gradient rms 0.00103757 0.00066667 F +gradient max 0.00424368 +gradient rms 0.00103757 +cart. step max 0.03171694 0.01000000 F +cart. step rms 0.01089070 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55907379 -0.75360122 0.08873418 + 2 C 1.48076098 -1.00982498 0.89122509 + 3 C 0.90797220 -0.10238793 1.88125744 + 4 C 1.51342602 1.34435162 2.02857508 + 5 F 0.79848471 2.09543612 2.88406730 + 6 F 1.56553456 2.00247460 0.82614112 + 7 F 2.80367594 1.26909012 2.50438628 + 8 C 2.94140692 -1.66904777 -0.93362970 + 9 N 3.23688414 -2.40320286 -1.78738784 + 10 H 3.01502030 0.23016754 0.04047255 + 11 H 0.98855508 -1.97800655 0.84855255 + 12 O -0.01265328 -0.42253758 2.62024992 + 13 I -1.90079249 1.21387637 -0.59595521 + 14 I -0.81777887 -0.87938600 -1.97377659 + 15 H 5.19859882 -1.83282810 0.73508030 + 16 C 4.67279784 -1.27678497 1.50220311 + 17 H 4.11373219 -1.81756699 2.25621878 + 18 H 4.92420169 -0.23858318 1.68302817 + +Total System Charge 0.00000 + + *** GOStep96 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001409 0.000118 -0.000518 + 2 C -0.002142 -0.001143 -0.000767 + 3 C 0.000327 -0.000657 -0.000647 + 4 C 0.000464 -0.000029 0.000607 + 5 F -0.000009 -0.000023 -0.000010 + 6 F -0.000095 0.000070 -0.000207 + 7 F -0.000238 -0.000001 -0.000196 + 8 C -0.000125 -0.000486 -0.000549 + 9 N 0.000088 0.000326 0.000273 + 10 H -0.000348 0.000151 -0.000098 + 11 H -0.000007 0.000047 -0.000078 + 12 O 0.000612 0.000232 0.000149 + 13 I -0.000663 0.000061 -0.001228 + 14 I 0.000325 0.000747 0.002096 + 15 H -0.000067 -0.000248 0.000226 + 16 C 0.000518 0.000736 0.000894 + 17 H -0.000156 0.000134 -0.000080 + 18 H 0.000107 -0.000037 0.000133 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.30643E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30643 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36835696 -0.04103220 + 2 bnd 2 3 0 0 1.46003187 0.01104702 + 3 bnd 3 4 0 0 1.57522448 0.00193469 + 4 bnd 4 6 0 0 1.37174655 -0.00088489 + 5 bnd 4 5 0 0 1.34429757 0.00025800 + 6 bnd 4 7 0 0 1.37724560 -0.00392184 + 7 bnd 1 8 0 0 1.42458728 -0.00193426 + 8 bnd 8 9 0 0 1.16412777 0.00209937 + 9 bnd 1 10 0 0 1.08536509 0.00098763 + 10 bnd 2 11 0 0 1.08695131 0.00022673 + 11 bnd 3 12 0 0 1.22317494 -0.00500130 + 12 bnd 13 14 0 0 2.73002886 -0.00202974 + 13 bnd 15 16 0 0 1.08357188 -0.00069089 + 14 bnd 16 18 0 0 1.08340416 0.00013001 + 15 bnd 16 17 0 0 1.08330015 -0.00015594 + 16 bnd 1 16 0 0 2.59604411 0.43363834 + 17 bnd 8 16 0 0 3.01411116 0.21066091 + 18 bnd 2 14 0 0 3.67539581 0.09139572 + 19 bnd 2 16 0 0 3.26092948 0.30438765 + 20 bnd 14 16 0 0 6.51051407 0.39250858 + 21 bnd 13 16 0 0 7.33605834 0.26872460 + 22 ang 2 1 8 0 120.80019261 0.01060069 + 23 ang 2 1 10 0 121.79228906 0.00965348 + 24 ang 2 1 16 0 106.53357367 -0.03402376 + 25 ang 8 1 10 0 115.96351946 0.00194898 + 26 ang 8 1 16 0 92.44834422 -0.07160302 + 27 ang 10 1 16 0 82.23207425 -0.02628499 + 28 ang 1 2 3 0 126.18905691 -0.01323547 + 29 ang 1 2 11 0 120.04048796 0.01022724 + 30 ang 1 2 14 0 91.66337479 -0.02824663 + 31 ang 1 2 16 0 49.74615473 0.05752068 + 32 ang 3 2 11 0 113.73929662 0.00274420 + 33 ang 3 2 14 0 105.13963201 0.05331222 + 34 ang 3 2 16 0 107.93010980 -0.03442334 + 35 ang 11 2 14 0 73.60933288 -0.01109758 + 36 ang 11 2 16 0 112.19126517 -0.02857619 + 37 ang 14 2 16 0 139.56390811 0.00814881 + 38 ang 2 3 4 0 118.91100310 0.00121607 + 39 ang 2 3 12 0 122.83863158 -0.00159027 + 40 ang 4 3 12 0 118.24062276 0.00009503 + 41 ang 3 4 6 0 111.91677249 -0.00143360 + 42 ang 3 4 5 0 111.60754077 -0.00283178 + 43 ang 3 4 7 0 110.01111791 -0.00197507 + 44 ang 6 4 5 0 108.05826498 0.00100897 + 45 ang 6 4 7 0 107.06571780 0.00348232 + 46 ang 5 4 7 0 107.99366326 0.00216372 + 47 ang 1 8 16 0 59.37394982 0.09214062 + 48 ang 9 8 16 0 121.93496015 -0.09331860 + 49 ang 14 13 16 0 61.87163032 0.02765826 + 50 ang 13 14 2 0 83.21719596 -0.02212644 + 51 ang 13 14 16 0 96.42502280 -0.02152919 + 52 ang 15 16 18 0 119.82198596 0.00956678 + 53 ang 15 16 17 0 119.14497651 0.00720152 + 54 ang 15 16 1 0 96.49110229 -0.02819102 + 55 ang 15 16 8 0 68.88910991 -0.00762238 + 56 ang 15 16 2 0 112.60409793 -0.04313043 + 57 ang 15 16 14 0 93.58743234 -0.05088601 + 58 ang 15 16 13 0 113.98864728 -0.06355820 + 59 ang 18 16 17 0 118.81315317 0.00891700 + 60 ang 18 16 1 0 94.97316032 -0.01894704 + 61 ang 18 16 8 0 113.13450795 -0.02510303 + 62 ang 18 16 2 0 100.36793533 -0.02237509 + 63 ang 18 16 14 0 103.08020953 -0.00012803 + 64 ang 18 16 13 0 86.00458928 -0.01307662 + 65 ang 17 16 1 0 93.40425652 -0.05757621 + 66 ang 17 16 8 0 101.60016510 -0.06285951 + 67 ang 17 16 2 0 70.49467576 -0.03404264 + 68 ang 17 16 14 0 88.10077003 -0.05301888 + 69 ang 17 16 13 0 84.61284483 -0.02515759 + 70 ang 1 16 14 0 8.25018254 0.01627736 + 71 ang 1 16 13 0 17.49771584 -0.03846325 + 72 ang 8 16 2 0 45.32741128 -0.04110430 + 73 ang 8 16 14 0 24.77449169 -0.03627678 + 74 ang 8 16 13 0 45.43845603 -0.05764274 + 75 ang 2 16 14 0 21.47870472 -0.00983793 + 76 ang 2 16 13 0 16.56112346 -0.00563008 + 77 dih 8 1 2 3 186.35863675 -0.10168784 + 78 dih 8 1 2 11 8.52152284 -0.09017982 + 79 dih 8 1 2 14 -63.46043085 -0.06055853 + 80 dih 8 1 2 16 103.22867954 -0.10597217 + 81 dih 10 1 2 3 -7.90840796 0.05494080 + 82 dih 10 1 2 11 174.25447813 0.06644882 + 83 dih 10 1 2 14 102.27252444 0.09607011 + 84 dih 10 1 2 16 268.96163483 0.05065647 + 85 dih 16 1 2 3 83.12995721 0.00428433 + 86 dih 16 1 2 11 265.29284330 0.01579235 + 87 dih 16 1 2 14 193.31088961 0.04541364 + 88 dih 1 2 3 4 3.07399095 0.00826493 + 89 dih 1 2 3 12 184.23037615 0.02189341 + 90 dih 11 2 3 4 181.02862300 -0.00248358 + 91 dih 11 2 3 12 2.18500820 0.01114490 + 92 dih 14 2 3 4 259.47045577 0.00706495 + 93 dih 14 2 3 12 80.62684097 0.02069343 + 94 dih 16 2 3 4 55.86052364 0.05837939 + 95 dih 16 2 3 12 237.01690884 0.07200787 + 96 dih 2 3 4 6 52.74997715 0.00118952 + 97 dih 2 3 4 5 173.99812121 -0.00053190 + 98 dih 2 3 4 7 -66.14351891 -0.00095874 + 99 dih 12 3 4 6 231.64711074 -0.01185533 + 100 dih 12 3 4 5 -7.10474520 -0.01357675 + 101 dih 12 3 4 7 112.75361468 -0.01400359 + 102 dih 2 1 8 16 249.07800464 0.08334988 + 103 dih 10 1 8 16 82.55061015 -0.06518022 + 104 dih 16 13 14 2 13.62944554 0.00152230 + 105 dih 2 1 16 15 134.64373723 -0.01867547 + 106 dih 2 1 16 18 255.46138851 -0.01607439 + 107 dih 2 1 16 17 14.78931495 -0.01490192 + 108 dih 2 1 16 8 123.18273519 -0.01650619 + 109 dih 2 1 16 14 64.87635453 0.07879246 + 110 dih 2 1 16 13 -45.11156487 -0.03408500 + 111 dih 8 1 16 15 11.46100204 -0.00216929 + 112 dih 8 1 16 18 132.27865332 0.00043179 + 113 dih 8 1 16 17 251.60657976 0.00160427 + 114 dih 8 1 16 2 236.81726481 0.01650619 + 115 dih 8 1 16 14 -58.30638067 0.09529865 + 116 dih 8 1 16 13 191.70569994 -0.01757881 + 117 dih 10 1 16 15 255.58503582 -0.01625861 + 118 dih 10 1 16 18 16.40268710 -0.01365753 + 119 dih 10 1 16 17 135.73061354 -0.01248505 + 120 dih 10 1 16 8 244.12403378 -0.01408932 + 121 dih 10 1 16 2 120.94129858 0.00241687 + 122 dih 10 1 16 14 185.81765311 0.08120933 + 123 dih 10 1 16 13 75.82973372 -0.03166813 + 124 dih 1 8 16 15 192.21793236 -0.00259498 + 125 dih 1 8 16 18 -53.27869087 0.01452446 + 126 dih 1 8 16 17 75.23716686 -0.02869786 + 127 dih 1 8 16 2 28.25716776 -0.00137852 + 128 dih 1 8 16 14 16.93973801 0.05455306 + 129 dih 1 8 16 13 4.91142707 -0.01371454 + 130 dih 9 8 16 15 11.61564662 -0.01114156 + 131 dih 9 8 16 18 126.11902339 0.00597788 + 132 dih 9 8 16 17 254.63488112 -0.03724443 + 133 dih 9 8 16 1 179.39771426 -0.00854658 + 134 dih 9 8 16 2 207.65488202 -0.00992510 + 135 dih 9 8 16 14 196.33745227 0.04600648 + 136 dih 9 8 16 13 184.30914133 -0.02226112 + 137 dih 1 2 14 13 241.83878213 0.09106530 + 138 dih 1 2 14 16 15.71847250 0.08620498 + 139 dih 3 2 14 13 10.14005980 0.08338054 + 140 dih 3 2 14 16 144.01975017 0.07852022 + 141 dih 11 2 14 13 120.94174348 0.07090105 + 142 dih 11 2 14 16 254.82143385 0.06604073 + 143 dih 16 2 14 13 226.12030963 0.00486032 + 144 dih 1 2 16 15 -49.97391684 -0.00126283 + 145 dih 1 2 16 18 78.62035464 -0.02820901 + 146 dih 1 2 16 17 195.68384960 -0.01603246 + 147 dih 1 2 16 8 -33.76149272 -0.00930120 + 148 dih 1 2 16 14 -20.78256514 -0.09278633 + 149 dih 1 2 16 13 48.35971368 -0.07881620 + 150 dih 3 2 16 15 187.39720408 -0.00493786 + 151 dih 3 2 16 18 -44.00852444 -0.03188404 + 152 dih 3 2 16 17 73.05497052 -0.01970749 + 153 dih 3 2 16 1 237.37112092 -0.00367503 + 154 dih 3 2 16 8 203.60962820 -0.01297622 + 155 dih 3 2 16 14 216.58855578 -0.09646136 + 156 dih 3 2 16 13 -74.26916540 -0.08249123 + 157 dih 11 2 16 15 61.31365828 0.03426535 + 158 dih 11 2 16 18 189.90792975 0.00731916 + 159 dih 11 2 16 17 -53.02857528 0.01949572 + 160 dih 11 2 16 1 111.28757512 0.03552818 + 161 dih 11 2 16 8 77.52608240 0.02622698 + 162 dih 11 2 16 14 90.50500998 -0.05725815 + 163 dih 11 2 16 13 159.64728880 -0.04328802 + 164 dih 14 2 16 15 -29.19135170 0.09152350 + 165 dih 14 2 16 18 99.40291978 0.06457732 + 166 dih 14 2 16 17 216.46641474 0.07675387 + 167 dih 14 2 16 1 20.78256514 0.09278633 + 168 dih 14 2 16 8 -12.97892758 0.08348513 + 169 dih 14 2 16 13 69.14227882 0.01397013 + 170 dih 13 14 16 15 199.26003421 0.07794279 + 171 dih 13 14 16 18 -38.99611413 0.07126612 + 172 dih 13 14 16 17 80.17110101 0.06663905 + 173 dih 13 14 16 1 -49.82506914 0.16901407 + 174 dih 13 14 16 8 203.67295230 0.12797935 + 175 dih 13 14 16 2 46.07726804 0.00015150 + 176 dih 2 14 16 15 153.18276617 0.07779129 + 177 dih 2 14 16 18 274.92661783 0.07111462 + 178 dih 2 14 16 17 34.09383297 0.06648755 + 179 dih 2 14 16 1 264.09766282 0.16886257 + 180 dih 2 14 16 8 157.59568426 0.12782785 + 181 dih 2 14 16 13 -46.07726804 -0.00015150 + 182 dih 14 13 16 15 21.12064873 0.07816625 + 183 dih 14 13 16 18 142.08918559 0.06663019 + 184 dih 14 13 16 17 261.55203155 0.08089960 + 185 dih 14 13 16 1 21.38676350 0.05456292 + 186 dih 14 13 16 8 13.65925632 0.06299112 + 187 dih 14 13 16 2 -67.70685636 0.01619167 + +---------------------------------------------------------------------- +Geometry Convergence after Step 96 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48591034 Hartree +energy change -0.00005956 0.00018000 T +constrained gradient max 0.00214317 0.00100000 F +constrained gradient rms 0.00061746 0.00066667 T +gradient max 0.00214317 +gradient rms 0.00061746 +cart. step max 0.02608040 0.01000000 F +cart. step rms 0.00909249 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.54606682 -0.75072132 0.08368807 + 2 C 1.47446258 -1.00588508 0.89341525 + 3 C 0.90863957 -0.09798407 1.88784969 + 4 C 1.51410530 1.34925648 2.03073512 + 5 F 0.80274794 2.10064038 2.88900514 + 6 F 1.55991094 2.00607912 0.82747168 + 7 F 2.80648906 1.27499846 2.50037821 + 8 C 2.92978788 -1.66973266 -0.93414060 + 9 N 3.22618238 -2.40767025 -1.78449850 + 10 H 3.00797341 0.23041617 0.03702750 + 11 H 0.98025376 -1.97324097 0.85374975 + 12 O -0.00554066 -0.41922456 2.63375194 + 13 I -1.89621413 1.19755972 -0.60259341 + 14 I -0.80703458 -0.87993618 -1.99985698 + 15 H 5.21381499 -1.81607168 0.72693517 + 16 C 4.68327573 -1.28141166 1.50591808 + 17 H 4.12382878 -1.84214692 2.24499619 + 18 H 4.92015079 -0.24328673 1.70561025 + +Total System Charge 0.00000 + + *** GOStep97 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001947 -0.000251 -0.001098 + 2 C -0.002179 -0.001037 -0.000114 + 3 C 0.000244 -0.000775 -0.000571 + 4 C 0.000427 -0.000049 0.000643 + 5 F 0.000004 -0.000027 -0.000001 + 6 F -0.000101 0.000073 -0.000210 + 7 F -0.000233 0.000027 -0.000185 + 8 C -0.000068 0.000117 -0.000057 + 9 N 0.000137 -0.000013 -0.000006 + 10 H -0.000361 0.000142 -0.000180 + 11 H -0.000041 0.000067 -0.000062 + 12 O 0.000724 0.000235 -0.000017 + 13 I -0.000715 0.000137 -0.001201 + 14 I 0.000345 0.000699 0.002059 + 15 H -0.000048 -0.000224 0.000202 + 16 C -0.000142 0.000843 0.000606 + 17 H -0.000096 0.000107 0.000038 + 18 H 0.000156 -0.000068 0.000153 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.30954E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30954 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36715116 -0.04374217 + 2 bnd 2 3 0 0 1.46059569 0.01155532 + 3 bnd 3 4 0 0 1.57528098 0.00181124 + 4 bnd 4 6 0 0 1.37162570 -0.00115170 + 5 bnd 4 5 0 0 1.34433422 0.00027238 + 6 bnd 4 7 0 0 1.37707468 -0.00365906 + 7 bnd 1 8 0 0 1.42400804 -0.00097145 + 8 bnd 8 9 0 0 1.16426377 0.00150884 + 9 bnd 1 10 0 0 1.08543341 0.00104687 + 10 bnd 2 11 0 0 1.08701109 0.00029537 + 11 bnd 3 12 0 0 1.22282097 -0.00486767 + 12 bnd 13 14 0 0 2.73031991 -0.00151517 + 13 bnd 15 16 0 0 1.08358092 -0.00064353 + 14 bnd 16 18 0 0 1.08336980 0.00016281 + 15 bnd 16 17 0 0 1.08334729 -0.00025289 + 16 bnd 1 16 0 0 2.62145616 0.43723435 + 17 bnd 8 16 0 0 3.02975234 0.21270163 + 18 bnd 2 14 0 0 3.68674879 0.09625874 + 19 bnd 2 16 0 0 3.27834661 0.30394124 + 20 bnd 14 16 0 0 6.52649590 0.39444429 + 21 bnd 13 16 0 0 7.34035467 0.26054349 + 22 ang 2 1 8 0 120.93713750 0.00992005 + 23 ang 2 1 10 0 121.85168006 0.01046090 + 24 ang 2 1 16 0 106.25539810 -0.03504651 + 25 ang 8 1 10 0 115.97382986 0.00220212 + 26 ang 8 1 16 0 92.14598399 -0.07225911 + 27 ang 10 1 16 0 81.91574194 -0.02675401 + 28 ang 1 2 3 0 126.21925797 -0.01422010 + 29 ang 1 2 11 0 120.05601828 0.01077569 + 30 ang 1 2 14 0 90.79532834 -0.03052172 + 31 ang 1 2 16 0 50.14432852 0.05884311 + 32 ang 3 2 11 0 113.69635355 0.00317723 + 33 ang 3 2 14 0 105.86313658 0.05415188 + 34 ang 3 2 16 0 107.71085125 -0.03454137 + 35 ang 11 2 14 0 73.76434650 -0.00886467 + 36 ang 11 2 16 0 112.14988579 -0.03009213 + 37 ang 14 2 16 0 139.04326803 0.00699941 + 38 ang 2 3 4 0 118.94254192 0.00065061 + 39 ang 2 3 12 0 122.79405335 -0.00125430 + 40 ang 4 3 12 0 118.25301044 0.00032813 + 41 ang 3 4 6 0 111.91349360 -0.00116492 + 42 ang 3 4 5 0 111.59377727 -0.00276323 + 43 ang 3 4 7 0 110.00541688 -0.00211954 + 44 ang 6 4 5 0 108.06468595 0.00095221 + 45 ang 6 4 7 0 107.07739684 0.00344730 + 46 ang 5 4 7 0 107.99984072 0.00204799 + 47 ang 1 8 16 0 59.84059103 0.09280162 + 48 ang 9 8 16 0 121.47482107 -0.09366406 + 49 ang 14 13 16 0 62.12545764 0.02954921 + 50 ang 13 14 2 0 82.60236138 -0.02718631 + 51 ang 13 14 16 0 96.17095545 -0.02380308 + 52 ang 15 16 18 0 119.88564460 0.00981108 + 53 ang 15 16 17 0 119.20219783 0.00740800 + 54 ang 15 16 1 0 96.25966663 -0.02861043 + 55 ang 15 16 8 0 68.97057063 -0.00821931 + 56 ang 15 16 2 0 112.72990578 -0.04091689 + 57 ang 15 16 14 0 93.21436487 -0.05076476 + 58 ang 15 16 13 0 113.51565264 -0.06271158 + 59 ang 18 16 17 0 118.89064336 0.00910601 + 60 ang 18 16 1 0 94.83423958 -0.02067376 + 61 ang 18 16 8 0 113.44125259 -0.02293299 + 62 ang 18 16 2 0 99.66647604 -0.02681318 + 63 ang 18 16 14 0 102.94404273 -0.00216157 + 64 ang 18 16 13 0 85.71692835 -0.01432352 + 65 ang 17 16 1 0 93.08949084 -0.05803661 + 66 ang 17 16 8 0 100.61574404 -0.06685681 + 67 ang 17 16 2 0 70.45838318 -0.03422220 + 68 ang 17 16 14 0 87.93011352 -0.05369164 + 69 ang 17 16 13 0 84.71498471 -0.02733258 + 70 ang 1 16 14 0 8.22315069 0.01603789 + 71 ang 1 16 13 0 17.25797126 -0.03688651 + 72 ang 8 16 2 0 45.07523523 -0.04159539 + 73 ang 8 16 14 0 24.27320258 -0.03745131 + 74 ang 8 16 13 0 45.02316764 -0.05661553 + 75 ang 2 16 14 0 21.73281139 -0.00911118 + 76 ang 2 16 13 0 16.38568915 -0.00891277 + 77 dih 8 1 2 3 185.81819275 -0.10172906 + 78 dih 8 1 2 11 7.88293575 -0.09009166 + 79 dih 8 1 2 14 -63.75493054 -0.06171966 + 80 dih 8 1 2 16 102.72288347 -0.10769133 + 81 dih 10 1 2 3 -7.40288810 0.05759961 + 82 dih 10 1 2 11 174.66185490 0.06923702 + 83 dih 10 1 2 14 103.02398861 0.09760901 + 84 dih 10 1 2 16 269.50180262 0.05163734 + 85 dih 16 1 2 3 83.09530929 0.00596227 + 86 dih 16 1 2 11 265.16005228 0.01759967 + 87 dih 16 1 2 14 193.52218599 0.04597167 + 88 dih 1 2 3 4 3.11760786 0.01247384 + 89 dih 1 2 3 12 184.31185753 0.02592330 + 90 dih 11 2 3 4 181.16599539 0.00160658 + 91 dih 11 2 3 12 2.36024506 0.01505604 + 92 dih 14 2 3 4 260.05542321 0.01397884 + 93 dih 14 2 3 12 81.24967288 0.02742830 + 94 dih 16 2 3 4 56.24877592 0.06422132 + 95 dih 16 2 3 12 237.44302559 0.07767079 + 96 dih 2 3 4 6 52.59652633 -0.00020418 + 97 dih 2 3 4 5 173.84084639 -0.00176015 + 98 dih 2 3 4 7 -66.30574077 -0.00238405 + 99 dih 12 3 4 6 231.45684426 -0.01307589 + 100 dih 12 3 4 5 -7.29883567 -0.01463186 + 101 dih 12 3 4 7 112.55457716 -0.01525576 + 102 dih 2 1 8 16 249.57157331 0.08508629 + 103 dih 10 1 8 16 82.05142997 -0.06605283 + 104 dih 16 13 14 2 13.65088147 -0.00046457 + 105 dih 2 1 16 15 136.04133423 -0.01097778 + 106 dih 2 1 16 18 256.86018079 -0.00846625 + 107 dih 2 1 16 17 16.20962183 -0.00730405 + 108 dih 2 1 16 8 123.14821363 -0.01758054 + 109 dih 2 1 16 14 67.42616965 0.08393364 + 110 dih 2 1 16 13 -44.79970910 -0.02352389 + 111 dih 8 1 16 15 12.89312060 0.00660276 + 112 dih 8 1 16 18 133.71196716 0.00911430 + 113 dih 8 1 16 17 253.06140820 0.01027649 + 114 dih 8 1 16 2 236.85178637 0.01758054 + 115 dih 8 1 16 14 -55.72204398 0.10151418 + 116 dih 8 1 16 13 192.05207727 -0.00594335 + 117 dih 10 1 16 15 256.95855035 -0.00787120 + 118 dih 10 1 16 18 17.77739691 -0.00535967 + 119 dih 10 1 16 17 137.12683795 -0.00419748 + 120 dih 10 1 16 8 244.06542975 -0.01447397 + 121 dih 10 1 16 2 120.91721612 0.00310657 + 122 dih 10 1 16 14 188.34338577 0.08704021 + 123 dih 10 1 16 13 76.11750702 -0.02041732 + 124 dih 1 8 16 15 193.74669057 0.00681640 + 125 dih 1 8 16 18 -51.72458821 0.02345514 + 126 dih 1 8 16 17 76.37560993 -0.02065745 + 127 dih 1 8 16 2 28.25667944 -0.00112039 + 128 dih 1 8 16 14 16.70820901 0.05407908 + 129 dih 1 8 16 13 5.02378122 -0.00860561 + 130 dih 9 8 16 15 13.18097397 -0.00498469 + 131 dih 9 8 16 18 127.70969518 0.01165405 + 132 dih 9 8 16 17 255.80989333 -0.03245854 + 133 dih 9 8 16 1 179.43428340 -0.01180109 + 134 dih 9 8 16 2 207.69096284 -0.01292148 + 135 dih 9 8 16 14 196.14249240 0.04227799 + 136 dih 9 8 16 13 184.45806462 -0.02040670 + 137 dih 1 2 14 13 241.34104380 0.08054374 + 138 dih 1 2 14 16 15.89261512 0.08676252 + 139 dih 3 2 14 13 9.53123099 0.07128404 + 140 dih 3 2 14 16 144.08280232 0.07750281 + 141 dih 11 2 14 13 120.16577616 0.05922302 + 142 dih 11 2 14 16 254.71734748 0.06544180 + 143 dih 16 2 14 13 225.44842868 -0.00621877 + 144 dih 1 2 16 15 -48.42613514 0.00644231 + 145 dih 1 2 16 18 79.84346236 -0.02156627 + 146 dih 1 2 16 17 197.20456543 -0.00790788 + 147 dih 1 2 16 8 -33.73826845 -0.01010274 + 148 dih 1 2 16 14 -20.89640130 -0.09311024 + 149 dih 1 2 16 13 47.81921913 -0.07243824 + 150 dih 3 2 16 15 188.79426775 0.00403883 + 151 dih 3 2 16 18 -42.93613476 -0.02396974 + 152 dih 3 2 16 17 74.42496832 -0.01031135 + 153 dih 3 2 16 1 237.22040288 -0.00240347 + 154 dih 3 2 16 8 203.48213444 -0.01250621 + 155 dih 3 2 16 14 216.32400158 -0.09551371 + 156 dih 3 2 16 13 -74.96037798 -0.07484171 + 157 dih 11 2 16 15 62.95600269 0.04380500 + 158 dih 11 2 16 18 191.22560018 0.01579642 + 159 dih 11 2 16 17 -51.41329674 0.02945482 + 160 dih 11 2 16 1 111.38213783 0.03736269 + 161 dih 11 2 16 8 77.64386938 0.02725996 + 162 dih 11 2 16 14 90.48573652 -0.05574754 + 163 dih 11 2 16 13 159.20135696 -0.03507555 + 164 dih 14 2 16 15 -27.52973383 0.09955254 + 165 dih 14 2 16 18 100.73986366 0.07154397 + 166 dih 14 2 16 17 218.10096673 0.08520236 + 167 dih 14 2 16 1 20.89640130 0.09311024 + 168 dih 14 2 16 8 -12.84186715 0.08300750 + 169 dih 14 2 16 13 68.71562043 0.02067200 + 170 dih 13 14 16 15 200.02426905 0.07395515 + 171 dih 13 14 16 18 -38.30913632 0.06717647 + 172 dih 13 14 16 17 80.88387708 0.06244638 + 173 dih 13 14 16 1 -47.95668715 0.16244122 + 174 dih 13 14 16 8 202.79273946 0.11487658 + 175 dih 13 14 16 2 45.30057069 -0.01182282 + 176 dih 2 14 16 15 154.72369836 0.08577797 + 177 dih 2 14 16 18 276.39029300 0.07899929 + 178 dih 2 14 16 17 35.58330640 0.07426919 + 179 dih 2 14 16 1 266.74274216 0.17426404 + 180 dih 2 14 16 8 157.49216877 0.12669940 + 181 dih 2 14 16 13 -45.30057069 0.01182282 + 182 dih 14 13 16 15 21.89110195 0.07393579 + 183 dih 14 13 16 18 142.71040456 0.06229043 + 184 dih 14 13 16 17 262.28055521 0.07722335 + 185 dih 14 13 16 1 20.97934749 0.05354041 + 186 dih 14 13 16 8 13.01049747 0.05447804 + 187 dih 14 13 16 2 -68.90487986 0.01125400 + +---------------------------------------------------------------------- +Geometry Convergence after Step 97 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48596935 Hartree +energy change -0.00005901 0.00018000 T +constrained gradient max 0.00218069 0.00100000 F +constrained gradient rms 0.00063104 0.00066667 T +gradient max 0.00218069 +gradient rms 0.00063104 +cart. step max 0.02841675 0.01000000 F +cart. step rms 0.01065315 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55451943 -0.75782148 0.08875711 + 2 C 1.47792584 -1.00692223 0.89868753 + 3 C 0.91041669 -0.09532340 1.88781608 + 4 C 1.51714721 1.35148822 2.02771572 + 5 F 0.80256421 2.10800157 2.87877677 + 6 F 1.57097511 2.00319423 0.82204606 + 7 F 2.80715608 1.27778638 2.50481761 + 8 C 2.92710535 -1.67679811 -0.93308749 + 9 N 3.21329690 -2.41556927 -1.78592594 + 10 H 3.01666710 0.22290230 0.03703469 + 11 H 0.97960054 -1.97222145 0.85946947 + 12 O -0.00822219 -0.41239430 2.63046070 + 13 I -1.90053473 1.17254375 -0.57417666 + 14 I -0.77897271 -0.85998709 -2.01316731 + 15 H 5.21430344 -1.79209272 0.71806057 + 16 C 4.67041712 -1.27692194 1.50108356 + 17 H 4.12041282 -1.85845482 2.23117840 + 18 H 4.89412233 -0.23977141 1.71989570 + +Total System Charge 0.00000 + + *** GOStep98 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003277 -0.000296 -0.003137 + 2 C -0.003700 -0.001422 0.001218 + 3 C -0.000195 -0.000787 -0.000248 + 4 C 0.000296 -0.000133 0.000552 + 5 F 0.000057 0.000037 -0.000027 + 6 F -0.000044 0.000087 -0.000107 + 7 F -0.000176 0.000107 -0.000189 + 8 C -0.000035 0.000048 -0.000687 + 9 N -0.000128 0.000432 0.000611 + 10 H -0.000044 0.000034 -0.000091 + 11 H -0.000274 0.000153 0.000070 + 12 O 0.000789 0.000216 -0.000264 + 13 I -0.000762 0.000310 -0.000921 + 14 I 0.000445 0.000428 0.001860 + 15 H -0.000041 -0.000225 0.000157 + 16 C 0.000555 0.000948 0.001129 + 17 H -0.000194 0.000083 0.000005 + 18 H 0.000172 -0.000023 0.000069 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.30854E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.48155E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30854 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37007016 -0.03686821 + 2 bnd 2 3 0 0 1.45995012 0.01007182 + 3 bnd 3 4 0 0 1.57510562 0.00194087 + 4 bnd 4 6 0 0 1.37158940 -0.00122680 + 5 bnd 4 5 0 0 1.34433858 0.00030479 + 6 bnd 4 7 0 0 1.37738195 -0.00374770 + 7 bnd 1 8 0 0 1.42390474 -0.00389096 + 8 bnd 8 9 0 0 1.16405406 0.00064094 + 9 bnd 1 10 0 0 1.08539155 0.00111951 + 10 bnd 2 11 0 0 1.08704588 0.00039324 + 11 bnd 3 12 0 0 1.22309132 -0.00527945 + 12 bnd 13 14 0 0 2.73125925 0.00030926 + 13 bnd 15 16 0 0 1.08366889 -0.00052329 + 14 bnd 16 18 0 0 1.08333005 0.00016584 + 15 bnd 16 17 0 0 1.08338530 -0.00009622 + 16 bnd 1 16 0 0 2.59637330 0.43727061 + 17 bnd 8 16 0 0 3.02063331 0.21655421 + 18 bnd 2 14 0 0 3.68701499 0.10076103 + 19 bnd 2 16 0 0 3.26002782 0.30933769 + 20 bnd 14 16 0 0 6.49766445 0.36753013 + 21 bnd 13 16 0 0 7.31327528 0.24802249 + 22 ang 2 1 8 0 120.83113211 0.01076720 + 23 ang 2 1 10 0 121.80542098 0.01087588 + 24 ang 2 1 16 0 106.40702776 -0.03451270 + 25 ang 8 1 10 0 115.94722364 0.00158695 + 26 ang 8 1 16 0 92.75634142 -0.07011308 + 27 ang 10 1 16 0 81.92786854 -0.03353916 + 28 ang 1 2 3 0 126.33047001 -0.00918273 + 29 ang 1 2 11 0 120.02319692 0.00989696 + 30 ang 1 2 14 0 90.39427671 -0.04942344 + 31 ang 1 2 16 0 49.81772814 0.05759594 + 32 ang 3 2 11 0 113.62309459 -0.00076483 + 33 ang 3 2 14 0 105.79774767 0.06174855 + 34 ang 3 2 16 0 107.88981965 -0.02957265 + 35 ang 11 2 14 0 74.11464833 -0.00456572 + 36 ang 11 2 16 0 112.46045559 -0.02493407 + 37 ang 14 2 16 0 138.47565151 -0.01118422 + 38 ang 2 3 4 0 118.94614391 0.00198309 + 39 ang 2 3 12 0 122.78331935 -0.00321625 + 40 ang 4 3 12 0 118.26225644 0.00099217 + 41 ang 3 4 6 0 111.93087352 -0.00112302 + 42 ang 3 4 5 0 111.61575927 -0.00202930 + 43 ang 3 4 7 0 110.02195651 -0.00157830 + 44 ang 6 4 5 0 108.05712957 0.00062767 + 45 ang 6 4 7 0 107.04666934 0.00256383 + 46 ang 5 4 7 0 107.97837221 0.00185421 + 47 ang 1 8 16 0 59.15434053 0.09156767 + 48 ang 9 8 16 0 122.17615139 -0.09126970 + 49 ang 14 13 16 0 62.04992799 0.02661950 + 50 ang 13 14 2 0 82.23705150 -0.03128263 + 51 ang 13 14 16 0 96.15338034 -0.02119801 + 52 ang 15 16 18 0 119.83044996 0.00950797 + 53 ang 15 16 17 0 119.11448526 0.00740598 + 54 ang 15 16 1 0 96.37375367 -0.02955452 + 55 ang 15 16 8 0 69.17270157 -0.00859145 + 56 ang 15 16 2 0 113.41268828 -0.03511053 + 57 ang 15 16 14 0 93.47586870 -0.05333173 + 58 ang 15 16 13 0 113.89962044 -0.06493425 + 59 ang 18 16 17 0 118.85602896 0.00952815 + 60 ang 18 16 1 0 94.97629504 -0.02010971 + 61 ang 18 16 8 0 114.12203402 -0.01593049 + 62 ang 18 16 2 0 99.22149732 -0.03219929 + 63 ang 18 16 14 0 102.76734912 -0.00708904 + 64 ang 18 16 13 0 85.53765450 -0.01875263 + 65 ang 17 16 1 0 93.44962905 -0.05811341 + 66 ang 17 16 8 0 100.31198732 -0.07413265 + 67 ang 17 16 2 0 70.84206360 -0.03505713 + 68 ang 17 16 14 0 88.46158451 -0.04649374 + 69 ang 17 16 13 0 85.11666581 -0.02077514 + 70 ang 1 16 14 0 7.90498584 0.00979009 + 71 ang 1 16 13 0 17.53253302 -0.04010559 + 72 ang 8 16 2 0 45.32207021 -0.04144289 + 73 ang 8 16 14 0 24.30437988 -0.04587798 + 74 ang 8 16 13 0 45.34094258 -0.06048497 + 75 ang 2 16 14 0 22.09699553 0.00041847 + 76 ang 2 16 13 0 16.24845607 -0.00747254 + 77 dih 8 1 2 3 186.53439847 -0.09620669 + 78 dih 8 1 2 11 8.40464029 -0.09399664 + 79 dih 8 1 2 14 -63.40581503 -0.05985249 + 80 dih 8 1 2 16 103.53999883 -0.10440488 + 81 dih 10 1 2 3 -7.59924176 0.06762102 + 82 dih 10 1 2 11 174.27100005 0.06983108 + 83 dih 10 1 2 14 102.46054474 0.10397522 + 84 dih 10 1 2 16 269.40635860 0.05942283 + 85 dih 16 1 2 3 82.99439964 0.00819819 + 86 dih 16 1 2 11 264.86464146 0.01040824 + 87 dih 16 1 2 14 193.05418614 0.04455238 + 88 dih 1 2 3 4 3.12647727 0.00238037 + 89 dih 1 2 3 12 184.19229713 0.01413035 + 90 dih 11 2 3 4 181.35910643 0.00046191 + 91 dih 11 2 3 12 2.42492630 0.01221188 + 92 dih 14 2 3 4 260.59705973 0.02025879 + 93 dih 14 2 3 12 81.66287959 0.03200877 + 94 dih 16 2 3 4 55.95387013 0.05543059 + 95 dih 16 2 3 12 237.01968999 0.06718057 + 96 dih 2 3 4 6 52.43558616 -0.00283151 + 97 dih 2 3 4 5 173.69809096 -0.00425564 + 98 dih 2 3 4 7 -66.45020788 -0.00428902 + 99 dih 12 3 4 6 231.41825333 -0.01411760 + 100 dih 12 3 4 5 -7.31924187 -0.01554173 + 101 dih 12 3 4 7 112.53245929 -0.01557511 + 102 dih 2 1 8 16 249.01881091 0.08296297 + 103 dih 10 1 8 16 82.36191260 -0.07251143 + 104 dih 16 13 14 2 13.59060640 0.00517311 + 105 dih 2 1 16 15 137.57681986 0.00697843 + 106 dih 2 1 16 18 258.38389789 0.00913625 + 107 dih 2 1 16 17 17.76158487 0.01076460 + 108 dih 2 1 16 8 123.30255199 -0.01593856 + 109 dih 2 1 16 14 68.73346204 0.12528673 + 110 dih 2 1 16 13 -43.95054706 -0.02671507 + 111 dih 8 1 16 15 14.27426788 0.02291700 + 112 dih 8 1 16 18 135.08134591 0.02507482 + 113 dih 8 1 16 17 254.45903288 0.02670316 + 114 dih 8 1 16 2 236.69744801 0.01593856 + 115 dih 8 1 16 14 -54.56908995 0.14122530 + 116 dih 8 1 16 13 192.74690095 -0.01077650 + 117 dih 10 1 16 15 258.45044626 0.00883282 + 118 dih 10 1 16 18 19.25752429 0.01099064 + 119 dih 10 1 16 17 138.63521127 0.01261899 + 120 dih 10 1 16 8 244.17617838 -0.01408418 + 121 dih 10 1 16 2 120.87362640 0.00185439 + 122 dih 10 1 16 14 189.60708843 0.12714112 + 123 dih 10 1 16 13 76.92307934 -0.02486068 + 124 dih 1 8 16 15 195.19891775 0.02433225 + 125 dih 1 8 16 18 -50.42076988 0.03843819 + 126 dih 1 8 16 17 77.81797169 -0.00532315 + 127 dih 1 8 16 2 28.28496915 -0.00086181 + 128 dih 1 8 16 14 15.79941132 0.04108035 + 129 dih 1 8 16 13 5.36190771 -0.01120742 + 130 dih 9 8 16 15 14.71772394 0.01715128 + 131 dih 9 8 16 18 129.09803630 0.03125722 + 132 dih 9 8 16 17 257.33677787 -0.01250412 + 133 dih 9 8 16 1 179.51880618 -0.00718097 + 134 dih 9 8 16 2 207.80377533 -0.00804278 + 135 dih 9 8 16 14 195.31821750 0.03389938 + 136 dih 9 8 16 13 184.88071390 -0.01838840 + 137 dih 1 2 14 13 239.70863014 0.06411066 + 138 dih 1 2 14 16 15.08810951 0.07427512 + 139 dih 3 2 14 13 7.85400929 0.05600599 + 140 dih 3 2 14 16 143.23348866 0.06617045 + 141 dih 11 2 14 13 118.49228905 0.03809430 + 142 dih 11 2 14 16 253.87176842 0.04825875 + 143 dih 16 2 14 13 224.62052063 -0.01016446 + 144 dih 1 2 16 15 -46.93525835 0.02402164 + 145 dih 1 2 16 18 81.34145669 -0.00417959 + 146 dih 1 2 16 17 198.80552908 0.01141266 + 147 dih 1 2 16 8 -33.60250442 -0.00810468 + 148 dih 1 2 16 14 -19.91989770 -0.07804061 + 149 dih 1 2 16 13 48.35085241 -0.08590997 + 150 dih 3 2 16 15 190.22857653 0.01864782 + 151 dih 3 2 16 18 -41.49470843 -0.00955341 + 152 dih 3 2 16 17 75.96936396 0.00603884 + 153 dih 3 2 16 1 237.16383488 -0.00537382 + 154 dih 3 2 16 8 203.56133046 -0.01347850 + 155 dih 3 2 16 14 217.24393718 -0.08341443 + 156 dih 3 2 16 13 -74.48531271 -0.09128379 + 157 dih 11 2 16 15 64.13637241 0.05651467 + 158 dih 11 2 16 18 192.41308745 0.02831345 + 159 dih 11 2 16 17 -50.12284016 0.04390569 + 160 dih 11 2 16 1 111.07163077 0.03249303 + 161 dih 11 2 16 8 77.46912635 0.02438835 + 162 dih 11 2 16 14 91.15173307 -0.04554758 + 163 dih 11 2 16 13 159.42248318 -0.05341693 + 164 dih 14 2 16 15 -27.01536065 0.10206225 + 165 dih 14 2 16 18 101.26135439 0.07386103 + 166 dih 14 2 16 17 218.72542678 0.08945327 + 167 dih 14 2 16 1 19.91989770 0.07804061 + 168 dih 14 2 16 8 -13.68260672 0.06993593 + 169 dih 14 2 16 13 68.27075011 -0.00786935 + 170 dih 13 14 16 15 199.74419217 0.07373358 + 171 dih 13 14 16 18 -38.60445457 0.06482490 + 172 dih 13 14 16 17 80.66634829 0.06211585 + 173 dih 13 14 16 1 -48.46429307 0.18482330 + 174 dih 13 14 16 8 200.30648042 0.08674745 + 175 dih 13 14 16 2 44.42730852 -0.01566318 + 176 dih 2 14 16 15 155.31688365 0.08939675 + 177 dih 2 14 16 18 276.96823690 0.08048808 + 178 dih 2 14 16 17 36.23903977 0.07777902 + 179 dih 2 14 16 1 267.10839841 0.20048647 + 180 dih 2 14 16 8 155.87917190 0.10241062 + 181 dih 2 14 16 13 -44.42730852 0.01566318 + 182 dih 14 13 16 15 21.64311357 0.07348408 + 183 dih 14 13 16 18 142.38417875 0.05884445 + 184 dih 14 13 16 17 261.88979602 0.07442480 + 185 dih 14 13 16 1 19.98279340 0.03001898 + 186 dih 14 13 16 8 11.58435370 0.03378770 + 187 dih 14 13 16 2 -70.23812257 -0.02230784 + +---------------------------------------------------------------------- +Geometry Convergence after Step 98 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48602701 Hartree +energy change -0.00005766 0.00018000 T +constrained gradient max 0.00370227 0.00100000 F +constrained gradient rms 0.00095236 0.00066667 F +gradient max 0.00370227 +gradient rms 0.00095236 +cart. step max 0.03748244 0.01000000 F +cart. step rms 0.01153720 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56323644 -0.76299240 0.09606336 + 2 C 1.48245488 -1.00728932 0.89919826 + 3 C 0.91478735 -0.09234149 1.88486354 + 4 C 1.52248811 1.35430004 2.01952342 + 5 F 0.80689185 2.11513221 2.86586826 + 6 F 1.57965731 2.00081715 0.81123291 + 7 F 2.81164751 1.28156905 2.50005110 + 8 C 2.92733788 -1.68099412 -0.93179056 + 9 N 3.20703788 -2.41675761 -1.78944761 + 10 H 3.02328488 0.21841918 0.04027305 + 11 H 0.98163702 -1.97125936 0.85861492 + 12 O -0.00560927 -0.40512586 2.62784902 + 13 I -1.90778741 1.14355095 -0.53669422 + 14 I -0.76035696 -0.84192262 -2.02313616 + 15 H 5.21332015 -1.76788374 0.71444039 + 16 C 4.65377035 -1.27523223 1.50100056 + 17 H 4.11197415 -1.87998078 2.21824957 + 18 H 4.86312844 -0.24037082 1.74328272 + +Total System Charge 0.00000 + + *** GOStep99 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000644 -0.000231 0.000854 + 2 C -0.000060 -0.000931 -0.002279 + 3 C 0.000269 -0.000229 -0.000429 + 4 C 0.000357 -0.000118 0.000351 + 5 F 0.000005 -0.000007 0.000016 + 6 F -0.000081 0.000043 -0.000178 + 7 F -0.000067 -0.000056 -0.000161 + 8 C -0.000556 -0.000547 -0.001034 + 9 N 0.000073 0.000151 0.000101 + 10 H -0.000189 0.000092 0.000093 + 11 H -0.000145 0.000083 -0.000105 + 12 O 0.000323 0.000187 0.000043 + 13 I -0.000856 0.000598 -0.000454 + 14 I 0.000582 0.000032 0.001461 + 15 H -0.000062 -0.000267 0.000132 + 16 C 0.001145 0.001066 0.001660 + 17 H -0.000241 0.000130 -0.000099 + 18 H 0.000149 0.000004 0.000030 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.30945E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30945 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36850116 0.04475056 + 2 bnd 2 3 0 0 1.45976436 -0.01137427 + 3 bnd 3 4 0 0 1.57486673 -0.00182872 + 4 bnd 4 6 0 0 1.37157524 0.00076652 + 5 bnd 4 5 0 0 1.34433746 -0.00024365 + 6 bnd 4 7 0 0 1.37772588 0.00403071 + 7 bnd 1 8 0 0 1.42540546 0.00109430 + 8 bnd 8 9 0 0 1.16411151 -0.00130069 + 9 bnd 1 10 0 0 1.08532291 -0.00096874 + 10 bnd 2 11 0 0 1.08706200 -0.00024517 + 11 bnd 3 12 0 0 1.22351601 0.00468112 + 12 bnd 13 14 0 0 2.73280287 0.00131027 + 13 bnd 15 16 0 0 1.08373354 0.00061912 + 14 bnd 16 18 0 0 1.08326801 -0.00029135 + 15 bnd 16 17 0 0 1.08337901 0.00038334 + 16 bnd 1 16 0 0 2.57032493 -0.43633110 + 17 bnd 8 16 0 0 3.01059536 -0.20981978 + 18 bnd 2 14 0 0 3.68749096 -0.07401576 + 19 bnd 2 16 0 0 3.23901239 -0.30267078 + 20 bnd 14 16 0 0 6.47457114 -0.39745664 + 21 bnd 13 16 0 0 7.28400662 -0.27655348 + 22 ang 2 1 8 0 120.66086908 -0.00973961 + 23 ang 2 1 10 0 121.75940790 -0.01017226 + 24 ang 2 1 16 0 106.61718606 0.03495291 + 25 ang 8 1 10 0 115.91422769 -0.00339536 + 26 ang 8 1 16 0 93.32766774 0.07310559 + 27 ang 10 1 16 0 82.15749377 0.03017007 + 28 ang 1 2 3 0 126.26333554 0.01668353 + 29 ang 1 2 11 0 120.01569632 -0.01200552 + 30 ang 1 2 14 0 90.41513018 0.01770532 + 31 ang 1 2 16 0 49.50042732 -0.05884189 + 32 ang 3 2 11 0 113.69421439 -0.00436758 + 33 ang 3 2 14 0 105.69296566 -0.04977797 + 34 ang 3 2 16 0 107.88712589 0.04002305 + 35 ang 11 2 14 0 74.33385785 0.01682069 + 36 ang 11 2 16 0 112.62254558 0.02634719 + 37 ang 14 2 16 0 138.28501455 -0.01976544 + 38 ang 2 3 4 0 118.90924235 -0.00004267 + 39 ang 2 3 12 0 122.84266314 0.00039181 + 40 ang 4 3 12 0 118.24104094 -0.00001091 + 41 ang 3 4 6 0 111.94690486 0.00174986 + 42 ang 3 4 5 0 111.61094324 0.00251081 + 43 ang 3 4 7 0 110.02310995 0.00204470 + 44 ang 6 4 5 0 108.06095954 -0.00094267 + 45 ang 6 4 7 0 107.04620401 -0.00367530 + 46 ang 5 4 7 0 107.96170092 -0.00210430 + 47 ang 1 8 16 0 58.46492629 -0.09341386 + 48 ang 9 8 16 0 122.87110111 0.09579788 + 49 ang 14 13 16 0 62.13923754 -0.02721516 + 50 ang 13 14 2 0 81.77253865 0.01718433 + 51 ang 13 14 16 0 95.95030425 0.02089507 + 52 ang 15 16 18 0 119.78958517 -0.01017751 + 53 ang 15 16 17 0 119.00998884 -0.00628306 + 54 ang 15 16 1 0 96.53546362 0.02584392 + 55 ang 15 16 8 0 69.41007294 0.00519779 + 56 ang 15 16 2 0 114.09687670 0.04689015 + 57 ang 15 16 14 0 93.84889134 0.04713621 + 58 ang 15 16 13 0 114.39483273 0.05930305 + 59 ang 18 16 17 0 118.80571119 -0.00942167 + 60 ang 18 16 1 0 95.10932292 0.01822759 + 61 ang 18 16 8 0 114.85459650 0.03024221 + 62 ang 18 16 2 0 98.72859788 0.01649722 + 63 ang 18 16 14 0 102.67468657 -0.00272288 + 64 ang 18 16 13 0 85.37901245 0.00883833 + 65 ang 17 16 1 0 93.80565157 0.06148505 + 66 ang 17 16 8 0 99.96049001 0.06073196 + 67 ang 17 16 2 0 71.30912722 0.03752212 + 68 ang 17 16 14 0 88.82673316 0.06074844 + 69 ang 17 16 13 0 85.41558807 0.03472111 + 70 ang 1 16 14 0 7.70334609 -0.01887638 + 71 ang 1 16 13 0 17.87022601 0.03494272 + 72 ang 8 16 2 0 45.53636101 0.04156389 + 73 ang 8 16 14 0 24.44648270 0.03059490 + 74 ang 8 16 13 0 45.74293063 0.05404110 + 75 ang 2 16 14 0 22.27068754 0.01630078 + 76 ang 2 16 13 0 15.96366435 0.00616034 + 77 dih 8 1 2 3 187.10582272 0.10890690 + 78 dih 8 1 2 11 9.11105549 0.09539679 + 79 dih 8 1 2 14 -62.96964049 0.06506605 + 80 dih 8 1 2 16 104.32049450 0.10873318 + 81 dih 10 1 2 3 -8.20442994 -0.05564012 + 82 dih 10 1 2 11 173.80080283 -0.06915024 + 83 dih 10 1 2 14 101.72010685 -0.09948098 + 84 dih 10 1 2 16 269.01024185 -0.05581384 + 85 dih 16 1 2 3 82.78532821 0.00017372 + 86 dih 16 1 2 11 264.79056099 -0.01333639 + 87 dih 16 1 2 14 192.70986501 -0.04366713 + 88 dih 1 2 3 4 3.53263777 -0.00655822 + 89 dih 1 2 3 12 184.51659547 -0.02307277 + 90 dih 11 2 3 4 181.63653181 0.00607450 + 91 dih 11 2 3 12 2.62048950 -0.01044005 + 92 dih 14 2 3 4 261.09135883 0.00407954 + 93 dih 14 2 3 12 82.07531652 -0.01243501 + 94 dih 16 2 3 4 55.97185125 -0.05494514 + 95 dih 16 2 3 12 236.95580895 -0.07145969 + 96 dih 2 3 4 6 52.32197751 -0.00920032 + 97 dih 2 3 4 5 173.59734637 -0.00739740 + 98 dih 2 3 4 7 -66.57423186 -0.00705678 + 99 dih 12 3 4 6 231.38359582 0.00658257 + 100 dih 12 3 4 5 -7.34103532 0.00838549 + 101 dih 12 3 4 7 112.48738645 0.00872610 + 102 dih 2 1 8 16 248.43948741 -0.08553830 + 103 dih 10 1 8 16 82.89375482 0.07039431 + 104 dih 16 13 14 2 13.34366179 0.00152427 + 105 dih 2 1 16 15 139.13943789 0.03495085 + 106 dih 2 1 16 18 259.95685636 0.03127504 + 107 dih 2 1 16 17 19.34870979 0.02994842 + 108 dih 2 1 16 8 123.39668644 0.01802094 + 109 dih 2 1 16 14 69.19340208 -0.04840367 + 110 dih 2 1 16 13 -42.78842944 0.03329092 + 111 dih 8 1 16 15 15.74275144 0.01692990 + 112 dih 8 1 16 18 136.56016992 0.01325409 + 113 dih 8 1 16 17 255.95202335 0.01192748 + 114 dih 8 1 16 2 236.60331356 -0.01802094 + 115 dih 8 1 16 14 -54.20328436 -0.06642461 + 116 dih 8 1 16 13 193.81488412 0.01526998 + 117 dih 10 1 16 15 260.02821605 0.03299620 + 118 dih 10 1 16 18 20.84563453 0.02932039 + 119 dih 10 1 16 17 140.23748796 0.02799378 + 120 dih 10 1 16 8 244.28546461 0.01606630 + 121 dih 10 1 16 2 120.88877817 -0.00195464 + 122 dih 10 1 16 14 190.08218025 -0.05035831 + 123 dih 10 1 16 13 78.10034873 0.03133628 + 124 dih 1 8 16 15 196.73522675 0.01839831 + 125 dih 1 8 16 18 -49.00519271 -0.00128682 + 126 dih 1 8 16 17 79.34758918 0.04317863 + 127 dih 1 8 16 2 28.26858324 0.00110465 + 128 dih 1 8 16 14 15.23122014 -0.05995422 + 129 dih 1 8 16 13 5.87206472 0.01201116 + 130 dih 9 8 16 15 16.14832013 0.03163811 + 131 dih 9 8 16 18 130.40790067 0.01195298 + 132 dih 9 8 16 17 258.76068256 0.05641843 + 133 dih 9 8 16 1 179.41309337 0.01323980 + 134 dih 9 8 16 2 207.68167661 0.01434446 + 135 dih 9 8 16 14 194.64431352 -0.04671442 + 136 dih 9 8 16 13 185.28515809 0.02525096 + 137 dih 1 2 14 13 238.15682940 -0.09903669 + 138 dih 1 2 14 16 14.56154237 -0.09062764 + 139 dih 3 2 14 13 6.21424834 -0.09024065 + 140 dih 3 2 14 16 142.61896130 -0.08183160 + 141 dih 11 2 14 13 116.99085832 -0.07994569 + 142 dih 11 2 14 16 253.39557128 -0.07153664 + 143 dih 16 2 14 13 223.59528704 -0.00840905 + 144 dih 1 2 16 15 -45.39923515 0.01782129 + 145 dih 1 2 16 18 82.86499542 0.04272537 + 146 dih 1 2 16 17 200.42563726 0.03213250 + 147 dih 1 2 16 8 -33.56774589 0.01057443 + 148 dih 1 2 16 14 -19.30690166 0.09753159 + 149 dih 1 2 16 13 49.28126999 0.06505124 + 150 dih 3 2 16 15 191.79927267 0.02101092 + 151 dih 3 2 16 18 -39.93649676 0.04591500 + 152 dih 3 2 16 17 77.62414509 0.03532212 + 153 dih 3 2 16 1 237.19850782 0.00318963 + 154 dih 3 2 16 8 203.63076193 0.01376406 + 155 dih 3 2 16 14 217.89160616 0.10072121 + 156 dih 3 2 16 13 -73.52022219 0.06824087 + 157 dih 11 2 16 15 65.50319664 -0.01842643 + 158 dih 11 2 16 18 193.76742721 0.00647765 + 159 dih 11 2 16 17 -48.67193095 -0.00411523 + 160 dih 11 2 16 1 110.90243179 -0.03624772 + 161 dih 11 2 16 8 77.33468590 -0.02567329 + 162 dih 11 2 16 14 91.59553013 0.06128387 + 163 dih 11 2 16 13 160.18370178 0.02880352 + 164 dih 14 2 16 15 -26.09233349 -0.07971030 + 165 dih 14 2 16 18 102.17189708 -0.05480621 + 166 dih 14 2 16 17 219.73253892 -0.06539909 + 167 dih 14 2 16 1 19.30690166 -0.09753159 + 168 dih 14 2 16 8 -14.26084423 -0.08695715 + 169 dih 14 2 16 13 68.58817165 -0.03248035 + 170 dih 13 14 16 15 199.59863391 -0.07002156 + 171 dih 13 14 16 18 -38.69900789 -0.06578006 + 172 dih 13 14 16 17 80.60041397 -0.05982782 + 173 dih 13 14 16 1 -49.69023733 -0.14773582 + 174 dih 13 14 16 8 198.18753787 -0.13987003 + 175 dih 13 14 16 2 43.32688381 -0.00416537 + 176 dih 2 14 16 15 156.27175010 -0.06585618 + 177 dih 2 14 16 18 277.97410830 -0.06161468 + 178 dih 2 14 16 17 37.27353016 -0.05566244 + 179 dih 2 14 16 1 266.98287886 -0.14357045 + 180 dih 2 14 16 8 154.86065406 -0.13570465 + 181 dih 2 14 16 13 -43.32688381 0.00416537 + 182 dih 14 13 16 15 21.56034318 -0.07000392 + 183 dih 14 13 16 18 142.26700483 -0.06222116 + 184 dih 14 13 16 17 261.70260539 -0.07713269 + 185 dih 14 13 16 1 19.45716540 -0.06527638 + 186 dih 14 13 16 8 10.39035957 -0.07269453 + 187 dih 14 13 16 2 -70.99932000 -0.03945613 + +---------------------------------------------------------------------- +Geometry Convergence after Step 99 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48609026 Hartree +energy change -0.00006324 0.00018000 T +constrained gradient max 0.00228320 0.00100000 F +constrained gradient rms 0.00059329 0.00066667 T +gradient max 0.00228320 +gradient rms 0.00059329 +cart. step max 0.02307350 0.01000000 F +cart. step rms 0.00898282 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.54731923 -0.75745980 0.08932973 + 2 C 1.47526788 -1.00284716 0.90026668 + 3 C 0.91498311 -0.08843800 1.89190244 + 4 C 1.52041170 1.35980395 2.02089841 + 5 F 0.80839006 2.11970566 2.87114421 + 6 F 1.56806425 2.00498969 0.81167935 + 7 F 2.81255860 1.29012172 2.49310687 + 8 C 2.91658618 -1.67896444 -0.93265416 + 9 N 3.20101108 -2.41729928 -1.78660957 + 10 H 3.01385397 0.22121779 0.03749461 + 11 H 0.97394607 -1.96675421 0.86297880 + 12 O 0.00358687 -0.40412806 2.64398278 + 13 I -1.90177683 1.13317930 -0.54801861 + 14 I -0.75738839 -0.84544760 -2.04620966 + 15 H 5.22908119 -1.75928834 0.70970580 + 16 C 4.66990764 -1.28394263 1.50707470 + 17 H 4.12499519 -1.90254256 2.21002311 + 18 H 4.86810276 -0.25026780 1.76334705 + +Total System Charge 0.00000 + + *** GOStep100 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000134 -0.000527 0.000667 + 2 C 0.000021 -0.000732 -0.001715 + 3 C 0.000405 -0.000330 -0.000503 + 4 C 0.000308 -0.000124 0.000369 + 5 F 0.000013 -0.000019 0.000007 + 6 F -0.000109 0.000041 -0.000185 + 7 F -0.000073 -0.000012 -0.000135 + 8 C -0.000416 -0.000366 -0.000772 + 9 N 0.000058 0.000111 0.000060 + 10 H -0.000349 0.000169 -0.000037 + 11 H -0.000114 0.000072 -0.000113 + 12 O 0.000286 0.000148 0.000027 + 13 I -0.000906 0.000664 -0.000454 + 14 I 0.000616 0.000026 0.001444 + 15 H -0.000036 -0.000275 0.000090 + 16 C 0.000063 0.001079 0.001146 + 17 H -0.000105 0.000126 0.000008 + 18 H 0.000206 -0.000051 0.000098 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.32001E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.40823E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.32001 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36642885 0.04383662 + 2 bnd 2 3 0 0 1.46061789 -0.01166812 + 3 bnd 3 4 0 0 1.57498841 -0.00193528 + 4 bnd 4 6 0 0 1.37140298 0.00114238 + 5 bnd 4 5 0 0 1.34437471 -0.00031805 + 6 bnd 4 7 0 0 1.37749049 0.00405494 + 7 bnd 1 8 0 0 1.42477365 0.00179867 + 8 bnd 8 9 0 0 1.16416310 -0.00161161 + 9 bnd 1 10 0 0 1.08542681 -0.00096152 + 10 bnd 2 11 0 0 1.08712038 -0.00028206 + 11 bnd 3 12 0 0 1.22308142 0.00518973 + 12 bnd 13 14 0 0 2.73297744 0.00278890 + 13 bnd 15 16 0 0 1.08370926 0.00078119 + 14 bnd 16 18 0 0 1.08325457 -0.00032210 + 15 bnd 16 17 0 0 1.08338909 0.00033425 + 16 bnd 1 16 0 0 2.60625527 -0.45073833 + 17 bnd 8 16 0 0 3.03025664 -0.21177172 + 18 bnd 2 14 0 0 3.70016911 -0.07662566 + 19 bnd 2 16 0 0 3.26388632 -0.30833714 + 20 bnd 14 16 0 0 6.50181897 -0.39644027 + 21 bnd 13 16 0 0 7.29746009 -0.25946617 + 22 ang 2 1 8 0 120.85622184 -0.01072554 + 23 ang 2 1 10 0 121.83547742 -0.01159961 + 24 ang 2 1 16 0 106.25142837 0.03899435 + 25 ang 8 1 10 0 115.94518537 -0.00303214 + 26 ang 8 1 16 0 92.77774531 0.07746996 + 27 ang 10 1 16 0 81.84026106 0.03399779 + 28 ang 1 2 3 0 126.25960762 0.01559892 + 29 ang 1 2 11 0 120.04449818 -0.01200601 + 30 ang 1 2 14 0 89.60894326 0.02665866 + 31 ang 1 2 16 0 50.05013527 -0.06263983 + 32 ang 3 2 11 0 113.67078897 -0.00333756 + 33 ang 3 2 14 0 106.41167721 -0.05188987 + 34 ang 3 2 16 0 107.64699330 0.03958960 + 35 ang 11 2 14 0 74.46371787 0.01090236 + 36 ang 11 2 16 0 112.41905815 0.02807383 + 37 ang 14 2 16 0 137.92782494 -0.01531761 + 38 ang 2 3 4 0 118.93472291 -0.00027188 + 39 ang 2 3 12 0 122.80092252 0.00094259 + 40 ang 4 3 12 0 118.25646457 -0.00028684 + 41 ang 3 4 6 0 111.94627264 0.00110124 + 42 ang 3 4 5 0 111.59022097 0.00241460 + 43 ang 3 4 7 0 110.00774145 0.00250203 + 44 ang 6 4 5 0 108.06722834 -0.00102424 + 45 ang 6 4 7 0 107.06564923 -0.00335505 + 46 ang 5 4 7 0 107.97520216 -0.00202419 + 47 ang 1 8 16 0 59.21196936 -0.09813898 + 48 ang 9 8 16 0 122.13390516 0.09967887 + 49 ang 14 13 16 0 62.45075696 -0.03010146 + 50 ang 13 14 2 0 81.19508395 0.02268636 + 51 ang 13 14 16 0 95.66827432 0.02431842 + 52 ang 15 16 18 0 119.88197495 -0.01028432 + 53 ang 15 16 17 0 119.10921382 -0.00685554 + 54 ang 15 16 1 0 96.23377264 0.02648360 + 55 ang 15 16 8 0 69.45020551 0.00558768 + 56 ang 15 16 2 0 113.95489916 0.04582838 + 57 ang 15 16 14 0 93.33549578 0.04774991 + 58 ang 15 16 13 0 113.74969465 0.05904012 + 59 ang 18 16 17 0 118.90615578 -0.00975467 + 60 ang 18 16 1 0 94.87252561 0.02086380 + 61 ang 18 16 8 0 114.88060901 0.03065337 + 62 ang 18 16 2 0 98.09894597 0.02025819 + 63 ang 18 16 14 0 102.57166547 0.00177560 + 64 ang 18 16 13 0 85.14250141 0.01237212 + 65 ang 17 16 1 0 93.36345482 0.06232791 + 66 ang 17 16 8 0 99.02951573 0.06370340 + 67 ang 17 16 2 0 71.18616632 0.03861835 + 68 ang 17 16 14 0 88.46759749 0.05962845 + 69 ang 17 16 13 0 85.34848683 0.03538736 + 70 ang 1 16 14 0 7.80477235 -0.01685024 + 71 ang 1 16 13 0 17.53634730 0.03430218 + 72 ang 8 16 2 0 45.18762825 0.04189210 + 73 ang 8 16 14 0 23.90836907 0.03280026 + 74 ang 8 16 13 0 45.20135421 0.05385476 + 75 ang 2 16 14 0 22.41627771 0.01404441 + 76 ang 2 16 13 0 15.77817718 0.00628778 + 77 dih 8 1 2 3 186.35068783 0.11383516 + 78 dih 8 1 2 11 8.29356884 0.10272243 + 79 dih 8 1 2 14 -63.44347390 0.07412331 + 80 dih 8 1 2 16 103.47133390 0.11634959 + 81 dih 10 1 2 3 -7.51993846 -0.06512044 + 82 dih 10 1 2 11 174.42294256 -0.07623316 + 83 dih 10 1 2 14 102.68589981 -0.10483229 + 84 dih 10 1 2 16 269.60070761 -0.06260601 + 85 dih 16 1 2 3 82.87935393 -0.00251443 + 86 dih 16 1 2 11 264.82223495 -0.01362715 + 87 dih 16 1 2 14 193.08519220 -0.04222628 + 88 dih 1 2 3 4 3.64779189 -0.00413464 + 89 dih 1 2 3 12 184.68826368 -0.02287385 + 90 dih 11 2 3 4 181.81150538 0.00621838 + 91 dih 11 2 3 12 2.85197717 -0.01252082 + 92 dih 14 2 3 4 261.68854415 -0.00302349 + 93 dih 14 2 3 12 82.72901593 -0.02176270 + 94 dih 16 2 3 4 56.61188328 -0.05743733 + 95 dih 16 2 3 12 237.65235506 -0.07617654 + 96 dih 2 3 4 6 52.13574678 -0.00776188 + 97 dih 2 3 4 5 173.40400128 -0.00659090 + 98 dih 2 3 4 7 -66.77426012 -0.00590761 + 99 dih 12 3 4 6 231.14285918 0.01015807 + 100 dih 12 3 4 5 -7.58888632 0.01132905 + 101 dih 12 3 4 7 112.23285228 0.01201233 + 102 dih 2 1 8 16 249.18410081 -0.09288445 + 103 dih 10 1 8 16 82.27487737 0.07681176 + 104 dih 16 13 14 2 13.34033664 0.00048570 + 105 dih 2 1 16 15 140.11581230 0.03057709 + 106 dih 2 1 16 18 260.93348660 0.02730819 + 107 dih 2 1 16 17 20.33828964 0.02596748 + 108 dih 2 1 16 8 123.29867883 0.01896936 + 109 dih 2 1 16 14 71.57980932 -0.05719991 + 110 dih 2 1 16 13 -42.55872240 0.03230557 + 111 dih 8 1 16 15 16.81713347 0.01160773 + 112 dih 8 1 16 18 137.63480777 0.00833883 + 113 dih 8 1 16 17 257.03961081 0.00699812 + 114 dih 8 1 16 2 236.70132117 -0.01896936 + 115 dih 8 1 16 14 -51.71886951 -0.07616927 + 116 dih 8 1 16 13 194.14259877 0.01333621 + 117 dih 10 1 16 15 260.99691976 0.02822078 + 118 dih 10 1 16 18 21.81459406 0.02495187 + 119 dih 10 1 16 17 141.21939710 0.02361117 + 120 dih 10 1 16 8 244.17978629 0.01661305 + 121 dih 10 1 16 2 120.88110746 -0.00235632 + 122 dih 10 1 16 14 192.46091678 -0.05955622 + 123 dih 10 1 16 13 78.32238506 0.02994926 + 124 dih 1 8 16 15 197.88769404 0.01269048 + 125 dih 1 8 16 18 -47.74084905 -0.00718573 + 126 dih 1 8 16 17 80.08152679 0.03895321 + 127 dih 1 8 16 2 28.26406093 0.00029276 + 128 dih 1 8 16 14 15.24983001 -0.05575909 + 129 dih 1 8 16 13 5.95526582 0.01104273 + 130 dih 9 8 16 15 17.24911737 0.02405017 + 131 dih 9 8 16 18 131.62057428 0.00417395 + 132 dih 9 8 16 17 259.44295011 0.05031290 + 133 dih 9 8 16 1 179.36142332 0.01135969 + 134 dih 9 8 16 2 207.62548425 0.01165245 + 135 dih 9 8 16 14 194.61125333 -0.04439940 + 136 dih 9 8 16 13 185.31668914 0.02240242 + 137 dih 1 2 14 13 238.05899994 -0.09345040 + 138 dih 1 2 14 16 15.01181985 -0.08732517 + 139 dih 3 2 14 13 5.97968401 -0.08336916 + 140 dih 3 2 14 16 142.93250392 -0.07724393 + 141 dih 11 2 14 13 116.62138492 -0.07191715 + 142 dih 11 2 14 16 253.57420482 -0.06579192 + 143 dih 16 2 14 13 223.04718009 -0.00612523 + 144 dih 1 2 16 15 -44.22898106 0.01340544 + 145 dih 1 2 16 18 83.64221325 0.03980262 + 146 dih 1 2 16 17 201.50286682 0.02787814 + 147 dih 1 2 16 8 -33.59417855 0.01074621 + 148 dih 1 2 16 14 -19.74706854 0.09204811 + 149 dih 1 2 16 13 48.54416466 0.06336363 + 150 dih 3 2 16 15 192.87290545 0.01740077 + 151 dih 3 2 16 18 -39.25590023 0.04379795 + 152 dih 3 2 16 17 78.60475333 0.03187347 + 153 dih 3 2 16 1 237.10188652 0.00399533 + 154 dih 3 2 16 8 203.50770797 0.01474154 + 155 dih 3 2 16 14 217.35481798 0.09604344 + 156 dih 3 2 16 13 -74.35394882 0.06735896 + 157 dih 11 2 16 15 66.92872329 -0.02420954 + 158 dih 11 2 16 18 194.79991761 0.00218764 + 159 dih 11 2 16 17 -47.33942882 -0.00973684 + 160 dih 11 2 16 1 111.15770436 -0.03761498 + 161 dih 11 2 16 8 77.56352581 -0.02686877 + 162 dih 11 2 16 14 91.41063582 0.05443313 + 163 dih 11 2 16 13 159.70186902 0.02574865 + 164 dih 14 2 16 15 -24.48191252 -0.07864267 + 165 dih 14 2 16 18 103.38928179 -0.05224549 + 166 dih 14 2 16 17 221.24993536 -0.06416997 + 167 dih 14 2 16 1 19.74706854 -0.09204811 + 168 dih 14 2 16 8 -13.84711001 -0.08130190 + 169 dih 14 2 16 13 68.29123320 -0.02868448 + 170 dih 13 14 16 15 200.38380060 -0.06604395 + 171 dih 13 14 16 18 -37.99394473 -0.06083030 + 172 dih 13 14 16 17 81.31125741 -0.05524377 + 173 dih 13 14 16 1 -47.54456483 -0.14792810 + 174 dih 13 14 16 8 197.90970429 -0.12678941 + 175 dih 13 14 16 2 42.67746705 -0.00095404 + 176 dih 2 14 16 15 157.70633356 -0.06508990 + 177 dih 2 14 16 18 279.32858822 -0.05987626 + 178 dih 2 14 16 17 38.63379036 -0.05428973 + 179 dih 2 14 16 1 269.77796813 -0.14697406 + 180 dih 2 14 16 8 155.23223725 -0.12583537 + 181 dih 2 14 16 13 -42.67746705 0.00095404 + 182 dih 14 13 16 15 22.32676732 -0.06572914 + 183 dih 14 13 16 18 142.91600976 -0.05645334 + 184 dih 14 13 16 17 262.49588035 -0.07247845 + 185 dih 14 13 16 1 19.42186786 -0.05739668 + 186 dih 14 13 16 8 10.11568943 -0.06367936 + 187 dih 14 13 16 2 -71.92454019 -0.03220621 + +---------------------------------------------------------------------- +Geometry Convergence after Step 100 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48612363 Hartree +energy change -0.00003338 0.00018000 T +constrained gradient max 0.00171919 0.00100000 F +constrained gradient rms 0.00048751 0.00066667 T +gradient max 0.00171919 +gradient rms 0.00048751 +cart. step max 0.02820946 0.01000000 F +cart. step rms 0.01036441 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.54965969 -0.76221279 0.09020631 + 2 C 1.47628483 -1.00285033 0.90787897 + 3 C 0.91590270 -0.08536122 1.89612761 + 4 C 1.51845851 1.36456243 2.01881113 + 5 F 0.80176822 2.12871055 2.86133792 + 6 F 1.57112526 2.00277595 0.80630613 + 7 F 2.80880835 1.29984029 2.49719900 + 8 C 2.91090030 -1.68494457 -0.93221579 + 9 N 3.18686490 -2.42674085 -1.78589811 + 10 H 3.01897534 0.21492890 0.03459084 + 11 H 0.97200998 -1.96539027 0.87393632 + 12 O 0.00479245 -0.39982818 2.64900695 + 13 I -1.89827705 1.11017119 -0.52714807 + 14 I -0.72917893 -0.82283458 -2.06545770 + 15 H 5.23451509 -1.73720566 0.69886691 + 16 C 4.66628179 -1.28457391 1.50303964 + 17 H 4.13049369 -1.92423312 2.19415704 + 18 H 4.84951544 -0.25317559 1.77869745 + +Total System Charge 0.00000 + + *** GOStep101 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003977 -0.000568 -0.004234 + 2 C -0.003873 -0.001531 0.002084 + 3 C -0.000542 -0.000567 0.000201 + 4 C 0.000069 -0.000119 0.000289 + 5 F 0.000089 0.000032 -0.000041 + 6 F -0.000051 0.000065 -0.000033 + 7 F -0.000068 0.000169 -0.000126 + 8 C -0.000144 0.000532 -0.000760 + 9 N -0.000177 0.000153 0.000386 + 10 H 0.000133 -0.000049 -0.000058 + 11 H -0.000429 0.000222 0.000142 + 12 O 0.000654 0.000200 -0.000541 + 13 I -0.000801 0.000616 -0.000271 + 14 I 0.000615 0.000011 0.001340 + 15 H -0.000086 -0.000228 0.000066 + 16 C 0.000575 0.001076 0.001454 + 17 H -0.000161 0.000065 0.000073 + 18 H 0.000221 -0.000080 0.000028 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.30673E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.11175E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30673 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37063073 -0.04726441 + 2 bnd 2 3 0 0 1.46029099 0.01116667 + 3 bnd 3 4 0 0 1.57492963 0.00162894 + 4 bnd 4 6 0 0 1.37122524 -0.00163434 + 5 bnd 4 5 0 0 1.34440274 0.00042792 + 6 bnd 4 7 0 0 1.37769612 -0.00348015 + 7 bnd 1 8 0 0 1.42382432 -0.00098513 + 8 bnd 8 9 0 0 1.16412700 0.00153743 + 9 bnd 1 10 0 0 1.08542902 0.00096772 + 10 bnd 2 11 0 0 1.08716528 0.00046166 + 11 bnd 3 12 0 0 1.22304483 -0.00498198 + 12 bnd 13 14 0 0 2.73307487 -0.00137414 + 13 bnd 15 16 0 0 1.08372431 -0.00067151 + 14 bnd 16 18 0 0 1.08321017 0.00012965 + 15 bnd 16 17 0 0 1.08345561 -0.00020022 + 16 bnd 1 16 0 0 2.59789304 0.43395113 + 17 bnd 8 16 0 0 3.02855243 0.21211139 + 18 bnd 2 14 0 0 3.70637383 0.10545971 + 19 bnd 2 16 0 0 3.25724807 0.29257435 + 20 bnd 14 16 0 0 6.48524269 0.35034941 + 21 bnd 13 16 0 0 7.27666812 0.18420963 + 22 ang 2 1 8 0 120.88338478 0.00895087 + 23 ang 2 1 10 0 121.81812426 0.01338750 + 24 ang 2 1 16 0 106.15938600 -0.03809925 + 25 ang 8 1 10 0 115.90748181 0.00208598 + 26 ang 8 1 16 0 93.06693557 -0.07129231 + 27 ang 10 1 16 0 81.75527466 -0.03557899 + 28 ang 1 2 3 0 126.43706995 -0.01282090 + 29 ang 1 2 11 0 120.00417965 0.01072319 + 30 ang 1 2 14 0 88.79033977 -0.05726174 + 31 ang 1 2 16 0 50.00154990 0.06134904 + 32 ang 3 2 11 0 113.54061821 0.00196986 + 33 ang 3 2 14 0 106.50144374 0.06761242 + 34 ang 3 2 16 0 107.84909367 -0.03547776 + 35 ang 11 2 14 0 75.04541785 0.00233032 + 36 ang 11 2 16 0 112.54414699 -0.02630932 + 37 ang 14 2 16 0 137.18420655 -0.01407608 + 38 ang 2 3 4 0 118.96802825 0.00094126 + 39 ang 2 3 12 0 122.74621408 -0.00177620 + 40 ang 4 3 12 0 118.27935127 0.00049408 + 41 ang 3 4 6 0 111.98131661 -0.00023265 + 42 ang 3 4 5 0 111.60087184 -0.00244931 + 43 ang 3 4 7 0 110.00700810 -0.00267825 + 44 ang 6 4 5 0 108.06398804 0.00106133 + 45 ang 6 4 7 0 107.03384429 0.00291258 + 46 ang 5 4 7 0 107.96192561 0.00172183 + 47 ang 1 8 16 0 58.93379838 0.09177380 + 48 ang 9 8 16 0 122.44588515 -0.09094521 + 49 ang 14 13 16 0 62.50810634 0.03488452 + 50 ang 13 14 2 0 80.63967946 -0.04674922 + 51 ang 13 14 16 0 95.53923480 -0.03162170 + 52 ang 15 16 18 0 119.85639267 0.00971118 + 53 ang 15 16 17 0 119.08108630 0.00756659 + 54 ang 15 16 1 0 96.17848592 -0.02795948 + 55 ang 15 16 8 0 69.63600924 -0.00860374 + 56 ang 15 16 2 0 114.45929238 -0.02385291 + 57 ang 15 16 14 0 93.30504449 -0.04741291 + 58 ang 15 16 13 0 113.79363430 -0.05676755 + 59 ang 18 16 17 0 118.91231516 0.00936791 + 60 ang 18 16 1 0 94.86247944 -0.02385320 + 61 ang 18 16 8 0 115.37558054 -0.00588185 + 62 ang 18 16 2 0 97.45860792 -0.04551299 + 63 ang 18 16 14 0 102.29635969 -0.01412614 + 64 ang 18 16 13 0 84.85057868 -0.02682711 + 65 ang 17 16 1 0 93.59529421 -0.05680672 + 66 ang 17 16 8 0 98.52519090 -0.08484896 + 67 ang 17 16 2 0 71.53706538 -0.03365126 + 68 ang 17 16 14 0 88.94626809 -0.04622394 + 69 ang 17 16 13 0 85.76438343 -0.02164895 + 70 ang 1 16 14 0 7.52061070 0.00700134 + 71 ang 1 16 13 0 17.65197618 -0.03416618 + 72 ang 8 16 2 0 45.32103302 -0.04135359 + 73 ang 8 16 14 0 23.75804947 -0.04722305 + 74 ang 8 16 13 0 45.27331585 -0.05454972 + 75 ang 2 16 14 0 22.85636692 0.00246738 + 76 ang 2 16 13 0 15.64424433 -0.01261110 + 77 dih 8 1 2 3 186.76726057 -0.10351883 + 78 dih 8 1 2 11 8.42078872 -0.09797072 + 79 dih 8 1 2 14 -63.50512826 -0.06727507 + 80 dih 8 1 2 16 103.78084715 -0.10885090 + 81 dih 10 1 2 3 -7.24739857 0.06876845 + 82 dih 10 1 2 11 174.40612958 0.07431655 + 83 dih 10 1 2 14 102.48021260 0.10501220 + 84 dih 10 1 2 16 269.76618801 0.06343637 + 85 dih 16 1 2 3 82.98641342 0.00533207 + 86 dih 16 1 2 11 264.63994158 0.01088018 + 87 dih 16 1 2 14 192.71402459 0.04157583 + 88 dih 1 2 3 4 3.64245496 0.00755603 + 89 dih 1 2 3 12 184.57977718 0.02419149 + 90 dih 11 2 3 4 182.08055342 0.00246074 + 91 dih 11 2 3 12 3.01787565 0.01909620 + 92 dih 14 2 3 4 262.61171691 0.03241854 + 93 dih 14 2 3 12 83.54903913 0.04905401 + 94 dih 16 2 3 4 56.65592843 0.06171237 + 95 dih 16 2 3 12 237.59325066 0.07834783 + 96 dih 2 3 4 6 51.77307118 -0.00282131 + 97 dih 2 3 4 5 173.06955175 -0.00335491 + 98 dih 2 3 4 7 -67.11897145 -0.00455709 + 99 dih 12 3 4 6 230.87787260 -0.01874666 + 100 dih 12 3 4 5 -7.82564682 -0.01928026 + 101 dih 12 3 4 7 111.98582997 -0.02048245 + 102 dih 2 1 8 16 249.09614764 0.08825011 + 103 dih 10 1 8 16 82.32078031 -0.07542073 + 104 dih 16 13 14 2 13.32611236 0.00161771 + 105 dih 2 1 16 15 141.76051063 0.03467347 + 106 dih 2 1 16 18 262.54126544 0.03666755 + 107 dih 2 1 16 17 21.98172575 0.03794571 + 108 dih 2 1 16 8 123.41489223 -0.01875632 + 109 dih 2 1 16 14 73.90473236 0.13404849 + 110 dih 2 1 16 13 -41.81873373 -0.00959525 + 111 dih 8 1 16 15 18.34561840 0.05342978 + 112 dih 8 1 16 18 139.12637321 0.05542387 + 113 dih 8 1 16 17 258.56683352 0.05670202 + 114 dih 8 1 16 2 236.58510777 0.01875632 + 115 dih 8 1 16 14 -49.51015987 0.15280480 + 116 dih 8 1 16 13 194.76637404 0.00916107 + 117 dih 10 1 16 15 262.60156384 0.03851578 + 118 dih 10 1 16 18 23.38231865 0.04050986 + 119 dih 10 1 16 17 142.82277896 0.04178802 + 120 dih 10 1 16 8 244.25594544 -0.01491400 + 121 dih 10 1 16 2 120.84105321 0.00384231 + 122 dih 10 1 16 14 194.74578557 0.13789080 + 123 dih 10 1 16 13 79.02231948 -0.00575294 + 124 dih 1 8 16 15 199.49843270 0.05711992 + 125 dih 1 8 16 18 -46.19214904 0.06835439 + 126 dih 1 8 16 17 81.55486221 0.02400037 + 127 dih 1 8 16 2 28.32359189 -0.00016257 + 128 dih 1 8 16 14 14.30430914 0.03409259 + 129 dih 1 8 16 13 6.24521664 -0.00183059 + 130 dih 9 8 16 15 19.03313335 0.04713290 + 131 dih 9 8 16 18 133.34255160 0.05836737 + 132 dih 9 8 16 17 261.08956285 0.01401334 + 133 dih 9 8 16 1 179.53470064 -0.00998702 + 134 dih 9 8 16 2 207.85829253 -0.01014959 + 135 dih 9 8 16 14 193.83900979 0.02410557 + 136 dih 9 8 16 13 185.77991728 -0.01181761 + 137 dih 1 2 14 13 236.59093761 0.04038178 + 138 dih 1 2 14 16 14.36329368 0.06967078 + 139 dih 3 2 14 13 4.42204469 0.02748628 + 140 dih 3 2 14 16 142.19440075 0.05677529 + 141 dih 11 2 14 13 115.03376633 0.01145534 + 142 dih 11 2 14 16 252.80612240 0.04074435 + 143 dih 16 2 14 13 222.22764394 -0.02928901 + 144 dih 1 2 16 15 -42.53371954 0.05034013 + 145 dih 1 2 16 18 85.13732568 0.02100217 + 146 dih 1 2 16 17 203.19401625 0.04048376 + 147 dih 1 2 16 8 -33.44220518 -0.01052005 + 148 dih 1 2 16 14 -18.88998101 -0.07077094 + 149 dih 1 2 16 13 48.57171357 -0.06412085 + 150 dih 3 2 16 15 194.48693081 0.04565001 + 151 dih 3 2 16 18 -37.84202396 0.01631205 + 152 dih 3 2 16 17 80.21466660 0.03579364 + 153 dih 3 2 16 1 237.02065035 -0.00469012 + 154 dih 3 2 16 8 203.57844517 -0.01521017 + 155 dih 3 2 16 14 218.13066935 -0.07546106 + 156 dih 3 2 16 13 -74.40763607 -0.06881097 + 157 dih 11 2 16 15 68.47287047 0.08500338 + 158 dih 11 2 16 18 196.14391570 0.05566542 + 159 dih 11 2 16 17 -45.79939373 0.07514701 + 160 dih 11 2 16 1 111.00659002 0.03466325 + 161 dih 11 2 16 8 77.56438483 0.02414321 + 162 dih 11 2 16 14 92.11660901 -0.03610769 + 163 dih 11 2 16 13 159.57830359 -0.02945760 + 164 dih 14 2 16 15 -23.64373854 0.12111107 + 165 dih 14 2 16 18 104.02730669 0.09177311 + 166 dih 14 2 16 17 222.08399726 0.11125470 + 167 dih 14 2 16 1 18.88998101 0.07077094 + 168 dih 14 2 16 8 -14.55222418 0.06025089 + 169 dih 14 2 16 13 67.46169458 0.00665009 + 170 dih 13 14 16 15 200.32905024 0.07170039 + 171 dih 13 14 16 18 -38.14042832 0.06357001 + 172 dih 13 14 16 17 81.25911223 0.06033963 + 173 dih 13 14 16 1 -46.94927702 0.16443462 + 174 dih 13 14 16 8 195.45223383 0.04854225 + 175 dih 13 14 16 2 41.77755289 -0.03778776 + 176 dih 2 14 16 15 158.55149735 0.10948815 + 177 dih 2 14 16 18 280.08201880 0.10135777 + 178 dih 2 14 16 17 39.48155935 0.09812739 + 179 dih 2 14 16 1 271.27317009 0.20222239 + 180 dih 2 14 16 8 153.67468094 0.08633001 + 181 dih 2 14 16 13 -41.77755289 0.03778776 + 182 dih 14 13 16 15 22.27490737 0.07208703 + 183 dih 14 13 16 18 142.70865913 0.05588575 + 184 dih 14 13 16 17 262.27515241 0.07300515 + 185 dih 14 13 16 1 18.38544797 0.01816643 + 186 dih 14 13 16 8 8.68967958 0.00947767 + 187 dih 14 13 16 2 -73.66836086 -0.02956540 + +---------------------------------------------------------------------- +Geometry Convergence after Step 101 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48618178 Hartree +energy change -0.00005814 0.00018000 T +constrained gradient max 0.00424057 0.00100000 F +constrained gradient rms 0.00110309 0.00066667 F +gradient max 0.00424057 +gradient rms 0.00110309 +cart. step max 0.03749407 0.01000000 F +cart. step rms 0.01128867 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.56631769 -0.76913821 0.10156096 + 2 C 1.48441721 -1.00489940 0.90883948 + 3 C 0.91986160 -0.08382414 1.89044551 + 4 C 1.52394852 1.36539848 2.01061579 + 5 F 0.80305627 2.13454547 2.84495123 + 6 F 1.58646420 1.99851583 0.79585561 + 7 F 2.81120497 1.30056935 2.49855096 + 8 C 2.91547505 -1.68874247 -0.93036488 + 9 N 3.18186604 -2.42566883 -1.79105516 + 10 H 3.03004758 0.21018832 0.03981930 + 11 H 0.97883371 -1.96663833 0.87220868 + 12 O 0.00316801 -0.39316120 2.63980595 + 13 I -1.90861886 1.08533817 -0.48965400 + 14 I -0.71445316 -0.80410848 -2.06417661 + 15 H 5.22579995 -1.71892572 0.69716697 + 16 C 4.64383740 -1.28052057 1.49947663 + 17 H 4.11909376 -1.93535734 2.18480183 + 18 H 4.81858060 -0.25193272 1.79059431 + +Total System Charge 0.00000 + + *** GOStep102 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000049 -0.000228 -0.000261 + 2 C -0.000643 -0.001315 -0.001522 + 3 C -0.000138 0.000159 -0.000179 + 4 C 0.000168 -0.000062 0.000082 + 5 F 0.000023 -0.000007 0.000009 + 6 F -0.000050 0.000025 -0.000080 + 7 F 0.000018 0.000008 -0.000074 + 8 C -0.000712 -0.000613 -0.001799 + 9 N -0.000121 0.000372 0.000453 + 10 H 0.000081 -0.000003 0.000166 + 11 H -0.000249 0.000115 -0.000021 + 12 O 0.000121 0.000119 -0.000100 + 13 I -0.000776 0.000714 0.000140 + 14 I 0.000622 -0.000230 0.000966 + 15 H -0.000161 -0.000233 0.000089 + 16 C 0.001878 0.001089 0.002252 + 17 H -0.000271 0.000110 -0.000063 + 18 H 0.000163 -0.000021 -0.000056 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.32226E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.32226 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37032499 0.05435907 + 2 bnd 2 3 0 0 1.45967567 -0.01250701 + 3 bnd 3 4 0 0 1.57467714 -0.00165477 + 4 bnd 4 6 0 0 1.37127243 0.00134349 + 5 bnd 4 5 0 0 1.34439145 -0.00038998 + 6 bnd 4 7 0 0 1.37815555 0.00382519 + 7 bnd 1 8 0 0 1.42564154 -0.00051502 + 8 bnd 8 9 0 0 1.16396408 -0.00095428 + 9 bnd 1 10 0 0 1.08532847 -0.00098086 + 10 bnd 2 11 0 0 1.08715144 -0.00043287 + 11 bnd 3 12 0 0 1.22374737 0.00465531 + 12 bnd 13 14 0 0 2.73407422 0.00030542 + 13 bnd 15 16 0 0 1.08378055 0.00093439 + 14 bnd 16 18 0 0 1.08317941 -0.00012489 + 15 bnd 16 17 0 0 1.08343792 0.00035299 + 16 bnd 1 16 0 0 2.55573244 -0.45477795 + 17 bnd 8 16 0 0 3.00965302 -0.22282593 + 18 bnd 2 14 0 0 3.70326513 -0.08730344 + 19 bnd 2 16 0 0 3.22595028 -0.30511855 + 20 bnd 14 16 0 0 6.45274133 -0.38036876 + 21 bnd 13 16 0 0 7.24490243 -0.21980757 + 22 ang 2 1 8 0 120.58428415 -0.00775620 + 23 ang 2 1 10 0 121.74213543 -0.01408646 + 24 ang 2 1 16 0 106.56696815 0.03917720 + 25 ang 8 1 10 0 115.86322826 -0.00374009 + 26 ang 8 1 16 0 93.88545079 0.07478311 + 27 ang 10 1 16 0 82.20335803 0.03757696 + 28 ang 1 2 3 0 126.36777653 0.01844409 + 29 ang 1 2 11 0 119.96825612 -0.01322428 + 30 ang 1 2 14 0 89.22734529 0.04064479 + 31 ang 1 2 16 0 49.40723656 -0.06433213 + 32 ang 3 2 11 0 113.64144330 -0.00499870 + 33 ang 3 2 14 0 106.02234598 -0.06298008 + 34 ang 3 2 16 0 108.03392372 0.04316841 + 35 ang 11 2 14 0 75.21352817 0.00694005 + 36 ang 11 2 16 0 112.70887056 0.02578520 + 37 ang 14 2 16 0 137.15012898 -0.00368861 + 38 ang 2 3 4 0 118.92645774 -0.00037759 + 39 ang 2 3 12 0 122.82057384 0.00063324 + 40 ang 4 3 12 0 118.24728947 0.00014079 + 41 ang 3 4 6 0 112.01209338 0.00090481 + 42 ang 3 4 5 0 111.60386429 0.00311078 + 43 ang 3 4 7 0 110.00177615 0.00267755 + 44 ang 6 4 5 0 108.06350894 -0.00148162 + 45 ang 6 4 7 0 107.02419377 -0.00390924 + 46 ang 5 4 7 0 107.94128808 -0.00172902 + 47 ang 1 8 16 0 57.91128973 -0.09599229 + 48 ang 9 8 16 0 123.46557271 0.09736324 + 49 ang 14 13 16 0 62.44589306 -0.03428089 + 50 ang 13 14 2 0 80.47260518 0.03851719 + 51 ang 13 14 16 0 95.48973045 0.03005986 + 52 ang 15 16 18 0 119.76618596 -0.01086725 + 53 ang 15 16 17 0 118.93711940 -0.00655564 + 54 ang 15 16 1 0 96.46073199 0.02737758 + 55 ang 15 16 8 0 69.86895806 0.00680203 + 56 ang 15 16 2 0 115.14576884 0.03344346 + 57 ang 15 16 14 0 93.83740614 0.04655666 + 58 ang 15 16 13 0 114.48770474 0.05637448 + 59 ang 18 16 17 0 118.82098104 -0.01034142 + 60 ang 18 16 1 0 95.05638875 0.02236137 + 61 ang 18 16 8 0 116.00379480 0.01436196 + 62 ang 18 16 2 0 97.24267115 0.03621608 + 63 ang 18 16 14 0 102.25607923 0.00782936 + 64 ang 18 16 13 0 84.81331719 0.01942004 + 65 ang 17 16 1 0 94.19872702 0.06347923 + 66 ang 17 16 8 0 98.65980533 0.08228534 + 67 ang 17 16 2 0 72.12802699 0.03835841 + 68 ang 17 16 14 0 89.52879259 0.05833848 + 69 ang 17 16 13 0 86.15832574 0.03427193 + 70 ang 1 16 14 0 7.31469480 -0.01229910 + 71 ang 1 16 13 0 18.06438359 0.03216464 + 72 ang 8 16 2 0 45.68057628 0.04412376 + 73 ang 8 16 14 0 24.11451196 0.04080403 + 74 ang 8 16 13 0 45.83275972 0.05334379 + 75 ang 2 16 14 0 22.97326859 0.00760429 + 76 ang 2 16 13 0 15.43362221 0.01349281 + 77 dih 8 1 2 3 187.78444971 0.11340318 + 78 dih 8 1 2 11 9.62552055 0.10382379 + 79 dih 8 1 2 14 -62.77214985 0.07174095 + 80 dih 8 1 2 16 104.94807530 0.11426613 + 81 dih 10 1 2 3 -8.17247211 -0.06720490 + 82 dih 10 1 2 11 173.66859873 -0.07678430 + 83 dih 10 1 2 14 101.27092833 -0.10886714 + 84 dih 10 1 2 16 268.99115348 -0.06634196 + 85 dih 16 1 2 3 82.83637441 -0.00086294 + 86 dih 16 1 2 11 264.67744525 -0.01044234 + 87 dih 16 1 2 14 192.27977485 -0.04252518 + 88 dih 1 2 3 4 3.97452391 -0.00838668 + 89 dih 1 2 3 12 184.85735169 -0.02774523 + 90 dih 11 2 3 4 182.23351089 0.00051722 + 91 dih 11 2 3 12 3.11633867 -0.01884133 + 92 dih 14 2 3 4 262.78556271 -0.01768035 + 93 dih 14 2 3 12 83.66839050 -0.03703889 + 94 dih 16 2 3 4 56.38034090 -0.06168178 + 95 dih 16 2 3 12 237.26316868 -0.08104033 + 96 dih 2 3 4 6 51.66455945 -0.00552051 + 97 dih 2 3 4 5 172.98438260 -0.00458414 + 98 dih 2 3 4 7 -67.23158036 -0.00296468 + 99 dih 12 3 4 6 230.82236387 0.01298105 + 100 dih 12 3 4 5 -7.85781298 0.01391741 + 101 dih 12 3 4 7 111.92622406 0.01553688 + 102 dih 2 1 8 16 248.15368346 -0.09192022 + 103 dih 10 1 8 16 83.21294409 0.07953435 + 104 dih 16 13 14 2 13.06751962 0.00270551 + 105 dih 2 1 16 15 142.77733768 -0.00846934 + 106 dih 2 1 16 18 263.54823043 -0.01196073 + 107 dih 2 1 16 17 23.00428743 -0.01363787 + 108 dih 2 1 16 8 123.52286020 0.02126685 + 109 dih 2 1 16 14 73.45940002 -0.09439708 + 110 dih 2 1 16 13 -40.78133373 0.01106672 + 111 dih 8 1 16 15 19.25447747 -0.02973619 + 112 dih 8 1 16 18 140.02537022 -0.03322758 + 113 dih 8 1 16 17 259.48142723 -0.03490472 + 114 dih 8 1 16 2 236.47713980 -0.02126685 + 115 dih 8 1 16 14 -50.06346019 -0.11566393 + 116 dih 8 1 16 13 195.69580607 -0.01020013 + 117 dih 10 1 16 15 263.65933266 -0.01250439 + 118 dih 10 1 16 18 24.43022540 -0.01599578 + 119 dih 10 1 16 17 143.88628241 -0.01767292 + 120 dih 10 1 16 8 244.40485518 0.01723180 + 121 dih 10 1 16 2 120.88199498 -0.00403505 + 122 dih 10 1 16 14 194.34139499 -0.09843212 + 123 dih 10 1 16 13 80.10066125 0.00703167 + 124 dih 1 8 16 15 200.42559568 -0.03170045 + 125 dih 1 8 16 18 -45.40037441 -0.04703906 + 126 dih 1 8 16 17 82.68650343 -0.00022288 + 127 dih 1 8 16 2 28.32146269 0.00018608 + 128 dih 1 8 16 14 13.82411303 -0.04629895 + 129 dih 1 8 16 13 6.71596011 0.00088987 + 130 dih 9 8 16 15 19.87122980 -0.01725730 + 131 dih 9 8 16 18 134.04525971 -0.03259591 + 132 dih 9 8 16 17 262.13213756 0.01422027 + 133 dih 9 8 16 1 179.44563412 0.01444315 + 134 dih 9 8 16 2 207.76709681 0.01462923 + 135 dih 9 8 16 14 193.26974716 -0.03185580 + 136 dih 9 8 16 13 186.16159424 0.01533302 + 137 dih 1 2 14 13 235.18691590 -0.05883797 + 138 dih 1 2 14 16 13.73769392 -0.08181030 + 139 dih 3 2 14 13 3.00197158 -0.04427441 + 140 dih 3 2 14 16 141.55274960 -0.06724674 + 141 dih 11 2 14 13 113.83884979 -0.03190736 + 142 dih 11 2 14 16 252.38962781 -0.05487968 + 143 dih 16 2 14 13 221.44922199 0.02297233 + 144 dih 1 2 16 15 -41.60564930 -0.02521605 + 145 dih 1 2 16 18 86.16511519 0.00278235 + 146 dih 1 2 16 17 204.17420237 -0.01447603 + 147 dih 1 2 16 8 -33.41404249 0.01260140 + 148 dih 1 2 16 14 -18.22248368 0.08478170 + 149 dih 1 2 16 13 49.55942794 0.05195702 + 150 dih 3 2 16 15 195.55760084 -0.02241370 + 151 dih 3 2 16 18 -36.67163467 0.00558470 + 152 dih 3 2 16 17 81.33745251 -0.01167368 + 153 dih 3 2 16 1 237.16325015 0.00280235 + 154 dih 3 2 16 8 203.74920765 0.01540375 + 155 dih 3 2 16 14 218.94076647 0.08758405 + 156 dih 3 2 16 13 -73.27732191 0.05475937 + 157 dih 11 2 16 15 69.15748644 -0.06280348 + 158 dih 11 2 16 18 196.92825093 -0.03480508 + 159 dih 11 2 16 17 -45.06266189 -0.05206347 + 160 dih 11 2 16 1 110.76313574 -0.03758743 + 161 dih 11 2 16 8 77.34909325 -0.02498603 + 162 dih 11 2 16 14 92.54065207 0.04719427 + 163 dih 11 2 16 13 160.32256369 0.01436959 + 164 dih 14 2 16 15 -23.38316563 -0.10999775 + 165 dih 14 2 16 18 104.38759886 -0.08199935 + 166 dih 14 2 16 17 222.39668604 -0.09925774 + 167 dih 14 2 16 1 18.22248368 -0.08478170 + 168 dih 14 2 16 8 -15.19155882 -0.07218030 + 169 dih 14 2 16 13 67.78191162 -0.03282468 + 170 dih 13 14 16 15 199.87818455 -0.06644222 + 171 dih 13 14 16 18 -38.53746021 -0.06104648 + 172 dih 13 14 16 17 80.90492076 -0.05603896 + 173 dih 13 14 16 1 -48.82351793 -0.14623729 + 174 dih 13 14 16 8 193.66765340 -0.07790971 + 175 dih 13 14 16 2 40.98287761 0.03060532 + 176 dih 2 14 16 15 158.89530694 -0.09704754 + 177 dih 2 14 16 18 280.47966217 -0.09165180 + 178 dih 2 14 16 17 39.92204315 -0.08664428 + 179 dih 2 14 16 1 270.19360446 -0.17684261 + 180 dih 2 14 16 8 152.68477578 -0.10851503 + 181 dih 2 14 16 13 -40.98287761 -0.03060532 + 182 dih 14 13 16 15 21.88789210 -0.06642838 + 183 dih 14 13 16 18 142.31429192 -0.05512058 + 184 dih 14 13 16 17 261.73654581 -0.07303872 + 185 dih 14 13 16 1 18.00183331 -0.03923255 + 186 dih 14 13 16 8 7.73460941 -0.03026956 + 187 dih 14 13 16 2 -74.12557391 -0.00498795 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 102 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48623513 Hartree +energy change -0.00005336 0.00018000 T +constrained gradient max 0.00222835 0.00100000 F +constrained gradient rms 0.00063571 0.00066667 T +gradient max 0.00222835 +gradient rms 0.00063571 +cart. step max 0.02751476 0.01000000 F +cart. step rms 0.00944912 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55374982 -0.76482208 0.09780115 + 2 C 1.47931543 -1.00087374 0.90868171 + 3 C 0.92187102 -0.07929906 1.89506979 + 4 C 1.52454702 1.37112999 2.00799822 + 5 F 0.80720243 2.14090508 2.84489219 + 6 F 1.57931745 2.00161435 0.79172310 + 7 F 2.81443468 1.30842014 2.48895169 + 8 C 2.90651346 -1.68773231 -0.93028764 + 9 N 3.17656224 -2.42591054 -1.78899351 + 10 H 3.02216242 0.21249580 0.03871986 + 11 H 0.97397011 -1.96289584 0.87478824 + 12 O 0.01468262 -0.39017200 2.65499587 + 13 I -1.90328763 1.06500666 -0.48607805 + 14 I -0.70853498 -0.80098507 -2.08825113 + 15 H 5.23847692 -1.70158480 0.69422967 + 16 C 4.65111927 -1.28800822 1.50571374 + 17 H 4.12741711 -1.96287210 2.17211191 + 18 H 4.80938116 -0.26277803 1.81737577 + +Total System Charge 0.00000 + + *** GOStep103 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001717 -0.000374 0.002399 + 2 C 0.001923 -0.000778 -0.003256 + 3 C 0.000359 0.000465 -0.000733 + 4 C 0.000246 -0.000046 0.000005 + 5 F -0.000024 -0.000042 0.000048 + 6 F -0.000083 -0.000038 -0.000114 + 7 F 0.000043 -0.000107 -0.000080 + 8 C -0.000906 -0.000671 -0.001441 + 9 N 0.000042 -0.000040 -0.000122 + 10 H -0.000229 0.000124 0.000152 + 11 H -0.000012 -0.000003 -0.000176 + 12 O -0.000249 0.000003 0.000293 + 13 I -0.000771 0.000748 0.000235 + 14 I 0.000631 -0.000260 0.000883 + 15 H -0.000140 -0.000217 0.000089 + 16 C 0.000816 0.001080 0.001774 + 17 H -0.000121 0.000151 0.000024 + 18 H 0.000191 0.000005 0.000019 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.33366E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.15036E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33366 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36662245 0.04017870 + 2 bnd 2 3 0 0 1.46048129 -0.01135348 + 3 bnd 3 4 0 0 1.57471128 -0.00221663 + 4 bnd 4 6 0 0 1.37107093 0.00126253 + 5 bnd 4 5 0 0 1.34444356 -0.00033605 + 6 bnd 4 7 0 0 1.37806347 0.00421681 + 7 bnd 1 8 0 0 1.42589342 0.00380344 + 8 bnd 8 9 0 0 1.16413453 -0.00060970 + 9 bnd 1 10 0 0 1.08538067 -0.00105387 + 10 bnd 2 11 0 0 1.08720246 -0.00035932 + 11 bnd 3 12 0 0 1.22356873 0.00608289 + 12 bnd 13 14 0 0 2.73428558 0.00156192 + 13 bnd 15 16 0 0 1.08376242 0.00087930 + 14 bnd 16 18 0 0 1.08317911 -0.00016344 + 15 bnd 16 17 0 0 1.08341669 0.00021902 + 16 bnd 1 16 0 0 2.57970933 -0.46996540 + 17 bnd 8 16 0 0 3.02283501 -0.21953450 + 18 bnd 2 14 0 0 3.71594555 -0.07303169 + 19 bnd 2 16 0 0 3.24025200 -0.32138581 + 20 bnd 14 16 0 0 6.47145028 -0.38433080 + 21 bnd 13 16 0 0 7.24321498 -0.25238613 + 22 ang 2 1 8 0 120.69831089 -0.01214626 + 23 ang 2 1 10 0 121.81124977 -0.01306651 + 24 ang 2 1 16 0 106.28053953 0.04242002 + 25 ang 8 1 10 0 115.89943342 -0.00248343 + 26 ang 8 1 16 0 93.50264107 0.08094067 + 27 ang 10 1 16 0 82.03608232 0.04117810 + 28 ang 1 2 3 0 126.28669125 0.01244448 + 29 ang 1 2 11 0 119.98513283 -0.01232397 + 30 ang 1 2 14 0 88.57107271 0.04214648 + 31 ang 1 2 16 0 49.83762371 -0.06594002 + 32 ang 3 2 11 0 113.70303909 -0.00005596 + 33 ang 3 2 14 0 106.62061360 -0.05647044 + 34 ang 3 2 16 0 107.76394897 0.03764941 + 35 ang 11 2 14 0 75.45066309 0.00568654 + 36 ang 11 2 16 0 112.47783764 0.02527935 + 37 ang 14 2 16 0 136.86171139 -0.00478845 + 38 ang 2 3 4 0 118.91824754 -0.00200068 + 39 ang 2 3 12 0 122.82915986 0.00279016 + 40 ang 4 3 12 0 118.24478860 -0.00045272 + 41 ang 3 4 6 0 112.03832027 0.00103931 + 42 ang 3 4 5 0 111.58039985 0.00236470 + 43 ang 3 4 7 0 109.95898145 0.00178413 + 44 ang 6 4 5 0 108.07295910 -0.00091373 + 45 ang 6 4 7 0 107.04591786 -0.00298388 + 46 ang 5 4 7 0 107.95236124 -0.00163146 + 47 ang 1 8 16 0 58.40942059 -0.10275591 + 48 ang 9 8 16 0 122.98389092 0.10430276 + 49 ang 14 13 16 0 62.87292313 -0.02905947 + 50 ang 13 14 2 0 79.71167844 0.02657573 + 51 ang 13 14 16 0 95.03863395 0.02351149 + 52 ang 15 16 18 0 119.83158772 -0.01087998 + 53 ang 15 16 17 0 119.00094543 -0.00659372 + 54 ang 15 16 1 0 96.27918793 0.02800651 + 55 ang 15 16 8 0 70.05740102 0.00611005 + 56 ang 15 16 2 0 115.23714839 0.04476460 + 57 ang 15 16 14 0 93.53965704 0.05005153 + 58 ang 15 16 13 0 114.11009426 0.06029878 + 59 ang 18 16 17 0 118.89628883 -0.01080943 + 60 ang 18 16 1 0 94.81070831 0.02144175 + 61 ang 18 16 8 0 116.19049920 0.02851452 + 62 ang 18 16 2 0 96.44005522 0.02326838 + 63 ang 18 16 14 0 102.09706597 0.00656799 + 64 ang 18 16 13 0 84.48293318 0.01470530 + 65 ang 17 16 1 0 93.95788384 0.06588228 + 66 ang 17 16 8 0 97.71995450 0.07073760 + 67 ang 17 16 2 0 72.26364891 0.04231743 + 68 ang 17 16 14 0 89.32026973 0.05816810 + 69 ang 17 16 13 0 86.22058537 0.03717326 + 70 ang 1 16 14 0 7.38527495 -0.01215424 + 71 ang 1 16 13 0 17.88568364 0.03459456 + 72 ang 8 16 2 0 45.43505302 0.04282301 + 73 ang 8 16 14 0 23.71161999 0.03809943 + 74 ang 8 16 13 0 45.50048405 0.05531276 + 75 ang 2 16 14 0 23.11762126 0.00891710 + 76 ang 2 16 13 0 15.15053917 0.00634725 + 77 dih 8 1 2 3 187.18096946 0.11697891 + 78 dih 8 1 2 11 9.12458835 0.11417712 + 79 dih 8 1 2 14 -63.14633954 0.08274282 + 80 dih 8 1 2 16 104.32461516 0.12231107 + 81 dih 10 1 2 3 -7.79158839 -0.07840279 + 82 dih 10 1 2 11 174.15203050 -0.08120459 + 83 dih 10 1 2 14 101.88110261 -0.11263889 + 84 dih 10 1 2 16 269.35205731 -0.07307064 + 85 dih 16 1 2 3 82.85635429 -0.00533216 + 86 dih 16 1 2 11 264.79997318 -0.00813396 + 87 dih 16 1 2 14 192.52904529 -0.03956825 + 88 dih 1 2 3 4 4.24576423 0.00250912 + 89 dih 1 2 3 12 185.28068886 -0.01392494 + 90 dih 11 2 3 4 182.40722601 0.00495764 + 91 dih 11 2 3 12 3.44215064 -0.01147642 + 92 dih 14 2 3 4 263.47492560 -0.01155725 + 93 dih 14 2 3 12 84.50985023 -0.02799131 + 94 dih 16 2 3 4 57.01938615 -0.05591844 + 95 dih 16 2 3 12 238.05431078 -0.07235250 + 96 dih 2 3 4 6 51.44779192 -0.00542491 + 97 dih 2 3 4 5 172.78166114 -0.00419074 + 98 dih 2 3 4 7 -67.46396577 -0.00352461 + 99 dih 12 3 4 6 230.46061968 0.01032279 + 100 dih 12 3 4 5 -8.20551110 0.01155696 + 101 dih 12 3 4 7 111.54886198 0.01222309 + 102 dih 2 1 8 16 248.71675538 -0.09886766 + 103 dih 10 1 8 16 82.84313275 0.08651372 + 104 dih 16 13 14 2 12.93319730 -0.00255787 + 105 dih 2 1 16 15 144.19177400 0.02373198 + 106 dih 2 1 16 18 264.95452618 0.02017100 + 107 dih 2 1 16 17 24.42113351 0.01819848 + 108 dih 2 1 16 8 123.41612968 0.01908837 + 109 dih 2 1 16 14 75.64302342 -0.07915103 + 110 dih 2 1 16 13 -40.14099863 0.03179814 + 111 dih 8 1 16 15 20.77564431 0.00464361 + 112 dih 8 1 16 18 141.53839650 0.00108263 + 113 dih 8 1 16 17 261.00500382 -0.00088990 + 114 dih 8 1 16 2 236.58387032 -0.01908837 + 115 dih 8 1 16 14 -47.77310626 -0.09823940 + 116 dih 8 1 16 13 196.44287169 0.01270976 + 117 dih 10 1 16 15 265.09790653 0.02175387 + 118 dih 10 1 16 18 25.86065872 0.01819290 + 119 dih 10 1 16 17 145.32726604 0.01622037 + 120 dih 10 1 16 8 244.32226222 0.01711027 + 121 dih 10 1 16 2 120.90613254 -0.00197811 + 122 dih 10 1 16 14 196.54915596 -0.08112913 + 123 dih 10 1 16 13 80.76513391 0.02982003 + 124 dih 1 8 16 15 202.02881721 0.00522502 + 125 dih 1 8 16 18 -43.68660305 -0.01457215 + 126 dih 1 8 16 17 83.91124455 0.03329191 + 127 dih 1 8 16 2 28.31462526 -0.00042053 + 128 dih 1 8 16 14 13.69156484 -0.04628273 + 129 dih 1 8 16 13 7.00070591 0.01073903 + 130 dih 9 8 16 15 21.36552159 0.01478214 + 131 dih 9 8 16 18 135.65010134 -0.00501502 + 132 dih 9 8 16 17 263.24794894 0.04284904 + 133 dih 9 8 16 1 179.33670439 0.00955712 + 134 dih 9 8 16 2 207.65132965 0.00913659 + 135 dih 9 8 16 14 193.02826922 -0.03672560 + 136 dih 9 8 16 13 186.33741030 0.02029615 + 137 dih 1 2 14 13 234.66524903 -0.08020479 + 138 dih 1 2 14 16 14.03184597 -0.07878033 + 139 dih 3 2 14 13 2.28199975 -0.06953922 + 140 dih 3 2 14 16 141.64859670 -0.06811476 + 141 dih 11 2 14 13 113.13370745 -0.05382740 + 142 dih 11 2 14 16 252.50030439 -0.05240294 + 143 dih 16 2 14 13 220.63340306 -0.00142446 + 144 dih 1 2 16 15 -40.01075502 0.00623090 + 145 dih 1 2 16 18 87.33627342 0.03308925 + 146 dih 1 2 16 17 205.66046530 0.01957977 + 147 dih 1 2 16 8 -33.47731160 0.00996395 + 148 dih 1 2 16 14 -18.49172233 0.08014594 + 149 dih 1 2 16 13 49.24878272 0.06475125 + 150 dih 3 2 16 15 197.11368692 0.01263608 + 151 dih 3 2 16 18 -35.53928464 0.03949443 + 152 dih 3 2 16 17 82.78490724 0.02598495 + 153 dih 3 2 16 1 237.12444194 0.00640518 + 154 dih 3 2 16 8 203.64713034 0.01636913 + 155 dih 3 2 16 14 218.63271961 0.08655112 + 156 dih 3 2 16 13 -73.62677534 0.07115643 + 157 dih 11 2 16 15 71.00025470 -0.02989490 + 158 dih 11 2 16 18 198.34728314 -0.00303655 + 159 dih 11 2 16 17 -43.32852498 -0.01654603 + 160 dih 11 2 16 1 111.01100972 -0.03612580 + 161 dih 11 2 16 8 77.53369813 -0.02616185 + 162 dih 11 2 16 14 92.51928740 0.04402013 + 163 dih 11 2 16 13 160.25979244 0.02862545 + 164 dih 14 2 16 15 -21.51903269 -0.07391503 + 165 dih 14 2 16 18 105.82799575 -0.04705669 + 166 dih 14 2 16 17 224.15218763 -0.06056616 + 167 dih 14 2 16 1 18.49172233 -0.08014594 + 168 dih 14 2 16 8 -14.98558927 -0.07018199 + 169 dih 14 2 16 13 67.74050504 -0.01539468 + 170 dih 13 14 16 15 200.61673190 -0.05698856 + 171 dih 13 14 16 18 -37.85092728 -0.05070507 + 172 dih 13 14 16 17 81.60091675 -0.04630343 + 173 dih 13 14 16 1 -47.34197944 -0.15329019 + 174 dih 13 14 16 8 192.76759810 -0.10217096 + 175 dih 13 14 16 2 40.03322965 0.00393873 + 176 dih 2 14 16 15 160.58350225 -0.06092728 + 177 dih 2 14 16 18 282.11584307 -0.05464380 + 178 dih 2 14 16 17 41.56768709 -0.05024215 + 179 dih 2 14 16 1 272.62479091 -0.15722892 + 180 dih 2 14 16 8 152.73436845 -0.10610968 + 181 dih 2 14 16 13 -40.03322965 -0.00393873 + 182 dih 14 13 16 15 22.64576735 -0.05581105 + 183 dih 14 13 16 18 142.93105410 -0.04577202 + 184 dih 14 13 16 17 262.46330000 -0.06352092 + 185 dih 14 13 16 1 17.92652676 -0.04053002 + 186 dih 14 13 16 8 7.15753911 -0.04650726 + 187 dih 14 13 16 2 -75.08078025 -0.01349465 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 103 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48626329 Hartree +energy change -0.00002815 0.00018000 T +constrained gradient max 0.00326112 0.00100000 F +constrained gradient rms 0.00081584 0.00066667 F +gradient max 0.00326112 +gradient rms 0.00081584 +cart. step max 0.02490771 0.01000000 F +cart. step rms 0.00926617 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.54028900 -0.76254830 0.08990321 + 2 C 1.47321715 -0.99791185 0.91326579 + 3 C 0.92171471 -0.07611506 1.90351802 + 4 C 1.51987972 1.37690328 2.00954598 + 5 F 0.80214346 2.14731343 2.84560221 + 6 F 1.56993459 2.00368992 0.79143230 + 7 F 2.81101495 1.31983462 2.48745820 + 8 C 2.89680150 -1.69014396 -0.93051863 + 9 N 3.16977012 -2.43368436 -1.78365259 + 10 H 3.01539488 0.21168358 0.03185900 + 11 H 0.96739504 -1.95994187 0.88553614 + 12 O 0.02350083 -0.39007713 2.67178900 + 13 I -1.88984954 1.05350532 -0.48889877 + 14 I -0.69533604 -0.79206991 -2.11315884 + 15 H 5.25218162 -1.68751948 0.68663699 + 16 C 4.66309757 -1.29456729 1.50708229 + 17 H 4.14110286 -1.98500005 2.15876364 + 18 H 4.80664815 -0.27171263 1.83327860 + +Total System Charge 0.00000 + + *** GOStep104 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002089 -0.000600 -0.002241 + 2 C -0.001430 -0.001195 0.000535 + 3 C -0.000566 -0.000129 0.000045 + 4 C -0.000033 -0.000145 0.000060 + 5 F 0.000096 0.000022 -0.000048 + 6 F -0.000066 0.000036 0.000055 + 7 F -0.000008 0.000115 -0.000094 + 8 C -0.000330 0.000154 -0.000970 + 9 N -0.000156 0.000062 0.000181 + 10 H 0.000075 -0.000067 0.000042 + 11 H -0.000205 0.000113 0.000042 + 12 O 0.000429 0.000171 -0.000433 + 13 I -0.000593 0.000552 0.000087 + 14 I 0.000534 -0.000043 0.001070 + 15 H -0.000106 -0.000182 0.000016 + 16 C 0.000123 0.001045 0.001475 + 17 H -0.000046 0.000139 0.000163 + 18 H 0.000194 -0.000046 0.000014 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.32691E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.32691 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36819746 -0.04742397 + 2 bnd 2 3 0 0 1.46098040 0.01174469 + 3 bnd 3 4 0 0 1.57489861 0.00216700 + 4 bnd 4 6 0 0 1.37082746 -0.00117072 + 5 bnd 4 5 0 0 1.34449513 0.00049075 + 6 bnd 4 7 0 0 1.37792855 -0.00395603 + 7 bnd 1 8 0 0 1.42435796 -0.00098302 + 8 bnd 8 9 0 0 1.16413133 0.00050132 + 9 bnd 1 10 0 0 1.08545957 0.00111485 + 10 bnd 2 11 0 0 1.08725650 0.00040415 + 11 bnd 3 12 0 0 1.22294753 -0.00476150 + 12 bnd 13 14 0 0 2.73335530 -0.00428203 + 13 bnd 15 16 0 0 1.08377208 -0.00095744 + 14 bnd 16 18 0 0 1.08316317 0.00020897 + 15 bnd 16 17 0 0 1.08345026 -0.00035281 + 16 bnd 1 16 0 0 2.60725085 0.45929412 + 17 bnd 8 16 0 0 3.03614574 0.21497055 + 18 bnd 2 14 0 0 3.72883895 0.08780937 + 19 bnd 2 16 0 0 3.25821417 0.31152335 + 20 bnd 14 16 0 0 6.48625163 0.38835843 + 21 bnd 13 16 0 0 7.24144331 0.23830357 + 22 ang 2 1 8 0 120.95102185 0.00885567 + 23 ang 2 1 10 0 121.86666360 0.01396215 + 24 ang 2 1 16 0 105.83057971 -0.04020496 + 25 ang 8 1 10 0 115.88972982 0.00342489 + 26 ang 8 1 16 0 93.02249962 -0.07944363 + 27 ang 10 1 16 0 81.71120272 -0.03589704 + 28 ang 1 2 3 0 126.42426368 -0.01676870 + 29 ang 1 2 11 0 119.98012176 0.01288517 + 30 ang 1 2 14 0 87.45780473 -0.03971098 + 31 ang 1 2 16 0 50.34119936 0.06452074 + 32 ang 3 2 11 0 113.57460611 0.00368575 + 33 ang 3 2 14 0 107.20297544 0.05951523 + 34 ang 3 2 16 0 107.66715964 -0.03966157 + 35 ang 11 2 14 0 75.97091312 -0.00559952 + 36 ang 11 2 16 0 112.30625782 -0.02819217 + 37 ang 14 2 16 0 136.24572755 0.00440425 + 38 ang 2 3 4 0 118.97142132 0.00106438 + 39 ang 2 3 12 0 122.75684836 -0.00117271 + 40 ang 4 3 12 0 118.26324521 -0.00027945 + 41 ang 3 4 6 0 112.07947914 -0.00084525 + 42 ang 3 4 5 0 111.57840009 -0.00310768 + 43 ang 3 4 7 0 109.93946332 -0.00286388 + 44 ang 6 4 5 0 108.06259758 0.00153741 + 45 ang 6 4 7 0 107.03273984 0.00371019 + 46 ang 5 4 7 0 107.95476757 0.00199916 + 47 ang 1 8 16 0 59.04176126 0.10026614 + 48 ang 9 8 16 0 122.35621583 -0.10303952 + 49 ang 14 13 16 0 63.21712293 0.03234900 + 50 ang 13 14 2 0 78.99618346 -0.03413543 + 51 ang 13 14 16 0 94.68442979 -0.02717951 + 52 ang 15 16 18 0 119.88987109 0.01075894 + 53 ang 15 16 17 0 119.08878768 0.00673028 + 54 ang 15 16 1 0 96.03038607 -0.02628827 + 55 ang 15 16 8 0 70.19536702 -0.00578213 + 56 ang 15 16 2 0 115.28951001 -0.03764357 + 57 ang 15 16 14 0 93.12989179 -0.04775770 + 58 ang 15 16 13 0 113.62672992 -0.05786790 + 59 ang 18 16 17 0 118.97873228 0.01070894 + 60 ang 18 16 1 0 94.52556662 -0.02475496 + 61 ang 18 16 8 0 116.22626145 -0.02306091 + 62 ang 18 16 2 0 95.66178190 -0.03240841 + 63 ang 18 16 14 0 101.79510290 -0.00864163 + 64 ang 18 16 13 0 84.07278513 -0.01764590 + 65 ang 17 16 1 0 93.70985963 -0.06394439 + 66 ang 17 16 8 0 96.86896580 -0.07614788 + 67 ang 17 16 2 0 72.29949076 -0.03962321 + 68 ang 17 16 14 0 89.25895130 -0.05803245 + 69 ang 17 16 13 0 86.35583552 -0.03626880 + 70 ang 1 16 14 0 7.33757260 0.01358975 + 71 ang 1 16 13 0 17.67964221 -0.03373044 + 72 ang 8 16 2 0 45.24994730 -0.04319609 + 73 ang 8 16 14 0 23.27531743 -0.03948772 + 74 ang 8 16 13 0 45.13067349 -0.05439238 + 75 ang 2 16 14 0 23.42638015 -0.00812984 + 76 ang 2 16 13 0 15.04954048 -0.01204701 + 77 dih 8 1 2 3 186.53291645 -0.11538982 + 78 dih 8 1 2 11 8.31217435 -0.10680952 + 79 dih 8 1 2 14 -63.88460121 -0.07683259 + 80 dih 8 1 2 16 103.52972170 -0.12024058 + 81 dih 10 1 2 3 -6.98679059 0.06983859 + 82 dih 10 1 2 11 174.79246732 0.07841890 + 83 dih 10 1 2 14 102.59569176 0.10839582 + 84 dih 10 1 2 16 270.01001467 0.06498784 + 85 dih 16 1 2 3 83.00319475 0.00485075 + 86 dih 16 1 2 11 264.78245265 0.01343106 + 87 dih 16 1 2 14 192.58567709 0.04340798 + 88 dih 1 2 3 4 4.24675060 0.00438124 + 89 dih 1 2 3 12 185.32563747 0.02331847 + 90 dih 11 2 3 4 182.56524788 -0.00356718 + 91 dih 11 2 3 12 3.64413475 0.01537005 + 92 dih 14 2 3 4 264.41473977 0.01458876 + 93 dih 14 2 3 12 85.49362664 0.03352599 + 94 dih 16 2 3 4 57.56336831 0.06005235 + 95 dih 16 2 3 12 238.64225518 0.07898958 + 96 dih 2 3 4 6 51.04838108 0.00213799 + 97 dih 2 3 4 5 172.39665442 0.00131781 + 98 dih 2 3 4 7 -67.86018454 -0.00008477 + 99 dih 12 3 4 6 230.01825993 -0.01596744 + 100 dih 12 3 4 5 -8.63346673 -0.01678762 + 101 dih 12 3 4 7 111.10969431 -0.01819020 + 102 dih 2 1 8 16 249.50074947 0.09587366 + 103 dih 10 1 8 16 82.25054733 -0.07995026 + 104 dih 16 13 14 2 12.98766199 -0.00156685 + 105 dih 2 1 16 15 145.49751415 -0.00723766 + 106 dih 2 1 16 18 266.23038878 -0.00408284 + 107 dih 2 1 16 17 25.71256953 -0.00229531 + 108 dih 2 1 16 8 123.38738391 -0.02173196 + 109 dih 2 1 16 14 78.48267545 0.08896495 + 110 dih 2 1 16 13 -39.88470010 -0.01403967 + 111 dih 8 1 16 15 22.11013024 0.01449430 + 112 dih 8 1 16 18 142.84300487 0.01764911 + 113 dih 8 1 16 17 262.32518563 0.01943665 + 114 dih 8 1 16 2 236.61261609 0.02173196 + 115 dih 8 1 16 14 -44.90470846 0.11069690 + 116 dih 8 1 16 13 196.72791599 0.00769229 + 117 dih 10 1 16 15 266.37750274 -0.00294178 + 118 dih 10 1 16 18 27.11037737 0.00021303 + 119 dih 10 1 16 17 146.59255813 0.00200056 + 120 dih 10 1 16 8 244.26737250 -0.01743608 + 121 dih 10 1 16 2 120.87998860 0.00429588 + 122 dih 10 1 16 14 199.36266404 0.09326082 + 123 dih 10 1 16 13 80.99528849 -0.00974379 + 124 dih 1 8 16 15 203.44296051 0.01534901 + 125 dih 1 8 16 18 -42.16095709 0.03338039 + 126 dih 1 8 16 17 84.94795441 -0.01457269 + 127 dih 1 8 16 2 28.35809736 0.00052054 + 128 dih 1 8 16 14 13.18883653 0.04885659 + 129 dih 1 8 16 13 7.08476517 -0.00230105 + 130 dih 9 8 16 15 22.83291515 0.00076042 + 131 dih 9 8 16 18 137.22899755 0.01879180 + 132 dih 9 8 16 17 264.33790906 -0.02916128 + 133 dih 9 8 16 1 179.38995464 -0.01458859 + 134 dih 9 8 16 2 207.74805200 -0.01406805 + 135 dih 9 8 16 14 192.57879117 0.03426800 + 136 dih 9 8 16 13 186.47471982 -0.01688964 + 137 dih 1 2 14 13 234.18708594 0.06643863 + 138 dih 1 2 14 16 14.03812480 0.08350463 + 139 dih 3 2 14 13 1.66335574 0.05293133 + 140 dih 3 2 14 16 141.51439460 0.06999734 + 141 dih 11 2 14 13 112.40678176 0.04023105 + 142 dih 11 2 14 16 252.25782062 0.05729706 + 143 dih 16 2 14 13 220.14896113 -0.01706600 + 144 dih 1 2 16 15 -38.53678392 0.00934533 + 145 dih 1 2 16 18 88.38324713 -0.01895769 + 146 dih 1 2 16 17 207.03035009 -0.00256602 + 147 dih 1 2 16 8 -33.42166012 -0.01265353 + 148 dih 1 2 16 14 -18.34695595 -0.08691314 + 149 dih 1 2 16 13 48.59102460 -0.05975849 + 150 dih 3 2 16 15 198.41191707 0.00693197 + 151 dih 3 2 16 18 -34.66805187 -0.02137105 + 152 dih 3 2 16 17 83.97905108 -0.00497938 + 153 dih 3 2 16 1 236.94870099 -0.00241337 + 154 dih 3 2 16 8 203.52704087 -0.01506689 + 155 dih 3 2 16 14 218.60174505 -0.08932651 + 156 dih 3 2 16 13 -74.46027440 -0.06217185 + 157 dih 11 2 16 15 72.65406706 0.04823326 + 158 dih 11 2 16 18 199.57409811 0.01993024 + 159 dih 11 2 16 17 -41.77879893 0.03632191 + 160 dih 11 2 16 1 111.19085098 0.03888792 + 161 dih 11 2 16 8 77.76919086 0.02623440 + 162 dih 11 2 16 14 92.84389504 -0.04802522 + 163 dih 11 2 16 13 159.78187559 -0.02087056 + 164 dih 14 2 16 15 -20.18982798 0.09625847 + 165 dih 14 2 16 18 106.73020308 0.06795546 + 166 dih 14 2 16 17 225.37730603 0.08434713 + 167 dih 14 2 16 1 18.34695595 0.08691314 + 168 dih 14 2 16 8 -15.07470418 0.07425962 + 169 dih 14 2 16 13 66.93798055 0.02715466 + 170 dih 13 14 16 15 201.21203034 0.05946362 + 171 dih 13 14 16 18 -37.37095882 0.05339965 + 172 dih 13 14 16 17 82.11932582 0.04880386 + 173 dih 13 14 16 1 -45.26201749 0.14955391 + 174 dih 13 14 16 8 191.55584042 0.08833223 + 175 dih 13 14 16 2 39.42323071 -0.02385089 + 176 dih 2 14 16 15 161.78879963 0.08331451 + 177 dih 2 14 16 18 283.20581047 0.07725053 + 178 dih 2 14 16 17 42.69609511 0.07265475 + 179 dih 2 14 16 1 275.31475181 0.17340480 + 180 dih 2 14 16 8 152.13260971 0.11218311 + 181 dih 2 14 16 13 -39.42323071 0.02385089 + 182 dih 14 13 16 15 23.22453304 0.05872631 + 183 dih 14 13 16 18 143.31963921 0.04776657 + 184 dih 14 13 16 17 262.96881768 0.06590843 + 185 dih 14 13 16 1 17.38085187 0.04505654 + 186 dih 14 13 16 8 6.41281686 0.03746085 + 187 dih 14 13 16 2 -76.49502829 0.00598758 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 104 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48631919 Hartree +energy change -0.00005590 0.00018000 T +constrained gradient max 0.00224824 0.00100000 F +constrained gradient rms 0.00062369 0.00066667 T +gradient max 0.00224824 +gradient rms 0.00062369 +cart. step max 0.02988399 0.01000000 F +cart. step rms 0.01087696 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55535032 -0.76997976 0.09950454 + 2 C 1.47991442 -0.99977826 0.91839468 + 3 C 0.92468393 -0.07421760 1.90181940 + 4 C 1.52315522 1.37876667 2.00402221 + 5 F 0.79897953 2.15514621 2.82895606 + 6 F 1.58530139 1.99836233 0.78275830 + 7 F 2.81028818 1.32331522 2.49400145 + 8 C 2.89864675 -1.69495419 -0.92894035 + 9 N 3.16057655 -2.43598195 -1.78758452 + 10 H 3.02583436 0.20596688 0.03424580 + 11 H 0.97231424 -1.96085579 0.89017626 + 12 O 0.02129032 -0.38356817 2.66683883 + 13 I -1.89593377 1.02831561 -0.45901478 + 14 I -0.67572542 -0.77033707 -2.11673607 + 15 H 5.24616147 -1.66614452 0.68104272 + 16 C 4.64462350 -1.29122668 1.50099509 + 17 H 4.13636012 -1.99883033 2.14508656 + 18 H 4.77707944 -0.27236035 1.84387637 + +Total System Charge 0.00000 + + *** GOStep105 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002235 -0.000260 -0.002429 + 2 C -0.002180 -0.001508 0.000502 + 3 C -0.000625 0.000192 0.000068 + 4 C -0.000008 0.000005 -0.000101 + 5 F 0.000015 0.000030 -0.000007 + 6 F -0.000015 0.000003 0.000045 + 7 F 0.000058 0.000038 -0.000069 + 8 C -0.000675 -0.000078 -0.001674 + 9 N -0.000166 0.000142 0.000278 + 10 H 0.000214 -0.000075 0.000106 + 11 H -0.000238 0.000112 0.000071 + 12 O 0.000101 0.000115 -0.000306 + 13 I -0.000474 0.000461 0.000327 + 14 I 0.000454 -0.000081 0.000861 + 15 H -0.000153 -0.000202 0.000029 + 16 C 0.001415 0.000929 0.002352 + 17 H -0.000101 0.000155 0.000048 + 18 H 0.000142 0.000021 -0.000101 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.32884E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.71006E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.32884 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37111297 -0.04243720 + 2 bnd 2 3 0 0 1.46016013 0.01159769 + 3 bnd 3 4 0 0 1.57473064 0.00223195 + 4 bnd 4 6 0 0 1.37085610 -0.00143633 + 5 bnd 4 5 0 0 1.34451161 0.00062238 + 6 bnd 4 7 0 0 1.37835618 -0.00371924 + 7 bnd 1 8 0 0 1.42517684 -0.00159996 + 8 bnd 8 9 0 0 1.16404432 0.00037570 + 9 bnd 1 10 0 0 1.08539661 0.00122883 + 10 bnd 2 11 0 0 1.08725537 0.00047518 + 11 bnd 3 12 0 0 1.22354915 -0.00495934 + 12 bnd 13 14 0 0 2.73351418 -0.00254536 + 13 bnd 15 16 0 0 1.08385110 -0.00097189 + 14 bnd 16 18 0 0 1.08314392 0.00019233 + 15 bnd 16 17 0 0 1.08346131 -0.00046814 + 16 bnd 1 16 0 0 2.56922878 0.46271084 + 17 bnd 8 16 0 0 3.01927424 0.22088562 + 18 bnd 2 14 0 0 3.72980495 0.09057712 + 19 bnd 2 16 0 0 3.23106004 0.31692846 + 20 bnd 14 16 0 0 6.45487547 0.37650256 + 21 bnd 13 16 0 0 7.21115834 0.23163388 + 22 ang 2 1 8 0 120.74017950 0.00967518 + 23 ang 2 1 10 0 121.77598987 0.01423594 + 24 ang 2 1 16 0 106.14289710 -0.04062443 + 25 ang 8 1 10 0 115.83472701 0.00244778 + 26 ang 8 1 16 0 93.78912943 -0.07811825 + 27 ang 10 1 16 0 82.10998314 -0.03769858 + 28 ang 1 2 3 0 126.46004617 -0.01389028 + 29 ang 1 2 11 0 119.92293634 0.01244934 + 30 ang 1 2 14 0 87.53540858 -0.05066291 + 31 ang 1 2 16 0 49.80155220 0.06442883 + 32 ang 3 2 11 0 113.59489026 0.00136584 + 33 ang 3 2 14 0 106.81631176 0.06160114 + 34 ang 3 2 16 0 107.94959386 -0.03540845 + 35 ang 11 2 14 0 76.31598196 -0.00039997 + 36 ang 11 2 16 0 112.47141080 -0.02735178 + 37 ang 14 2 16 0 135.91920731 -0.00541848 + 38 ang 2 3 4 0 118.95137944 0.00134743 + 39 ang 2 3 12 0 122.79252937 -0.00211091 + 40 ang 4 3 12 0 118.24918792 0.00040890 + 41 ang 3 4 6 0 112.11353801 -0.00059059 + 42 ang 3 4 5 0 111.58748798 -0.00296949 + 43 ang 3 4 7 0 109.92841155 -0.00329346 + 44 ang 6 4 5 0 108.06100870 0.00181966 + 45 ang 6 4 7 0 107.01003697 0.00325144 + 46 ang 5 4 7 0 107.94429356 0.00219716 + 47 ang 1 8 16 0 58.11200209 0.09959691 + 48 ang 9 8 16 0 123.27506191 -0.10136534 + 49 ang 14 13 16 0 63.14744802 0.03129597 + 50 ang 13 14 2 0 78.75373789 -0.03849246 + 51 ang 13 14 16 0 94.65399674 -0.02638926 + 52 ang 15 16 18 0 119.80164870 0.01082535 + 53 ang 15 16 17 0 118.95837442 0.00670651 + 54 ang 15 16 1 0 96.24770337 -0.02796999 + 55 ang 15 16 8 0 70.47844357 -0.00702111 + 56 ang 15 16 2 0 116.00158044 -0.03492313 + 57 ang 15 16 14 0 93.51815229 -0.04973427 + 58 ang 15 16 13 0 114.14400375 -0.05904105 + 59 ang 18 16 17 0 118.91537793 0.01117115 + 60 ang 18 16 1 0 94.66237101 -0.02531747 + 61 ang 18 16 8 0 116.82512867 -0.01954296 + 62 ang 18 16 2 0 95.27913063 -0.03666801 + 63 ang 18 16 14 0 101.67194803 -0.01242476 + 64 ang 18 16 13 0 83.93749009 -0.01968888 + 65 ang 17 16 1 0 94.31874234 -0.06373625 + 66 ang 17 16 8 0 96.88246249 -0.08056480 + 67 ang 17 16 2 0 72.93985229 -0.03995525 + 68 ang 17 16 14 0 89.95571630 -0.05423108 + 69 ang 17 16 13 0 86.91420978 -0.03490105 + 70 ang 1 16 14 0 7.08583847 0.01003845 + 71 ang 1 16 13 0 17.99332860 -0.03370334 + 72 ang 8 16 2 0 45.61652933 -0.04308124 + 73 ang 8 16 14 0 23.52106692 -0.04392467 + 74 ang 8 16 13 0 45.55394146 -0.05522799 + 75 ang 2 16 14 0 23.70192039 -0.00303680 + 76 ang 2 16 13 0 14.89395748 -0.01339734 + 77 dih 8 1 2 3 187.55833185 -0.10986337 + 78 dih 8 1 2 11 9.38410591 -0.10662217 + 79 dih 8 1 2 14 -63.27968092 -0.07643036 + 80 dih 8 1 2 16 104.60650143 -0.11859027 + 81 dih 10 1 2 3 -7.68952562 0.07608929 + 82 dih 10 1 2 11 174.13624845 0.07933049 + 83 dih 10 1 2 14 101.47246162 0.10952230 + 84 dih 10 1 2 16 269.35864397 0.06736239 + 85 dih 16 1 2 3 82.95183042 0.00872690 + 86 dih 16 1 2 11 264.77760448 0.01196810 + 87 dih 16 1 2 14 192.11381765 0.04215991 + 88 dih 1 2 3 4 4.45748111 0.00266762 + 89 dih 1 2 3 12 185.43078567 0.01997357 + 90 dih 11 2 3 4 182.73075961 -0.00021062 + 91 dih 11 2 3 12 3.70406418 0.01709534 + 92 dih 14 2 3 4 264.81755445 0.02428042 + 93 dih 14 2 3 12 85.79085901 0.04158638 + 94 dih 16 2 3 4 57.28542398 0.06076378 + 95 dih 16 2 3 12 238.25872854 0.07806974 + 96 dih 2 3 4 6 50.74421735 -0.00229926 + 97 dih 2 3 4 5 172.12115597 -0.00247776 + 98 dih 2 3 4 7 -68.15028515 -0.00382860 + 99 dih 12 3 4 6 229.81540034 -0.01886912 + 100 dih 12 3 4 5 -8.80766104 -0.01904762 + 101 dih 12 3 4 7 110.92089784 -0.02039846 + 102 dih 2 1 8 16 248.67970652 0.09539644 + 103 dih 10 1 8 16 83.06269619 -0.08121824 + 104 dih 16 13 14 2 12.80965515 0.00015656 + 105 dih 2 1 16 15 146.79033633 0.00421801 + 106 dih 2 1 16 18 267.49124637 0.00710701 + 107 dih 2 1 16 17 27.00700392 0.00933263 + 108 dih 2 1 16 8 123.53611428 -0.02052094 + 109 dih 2 1 16 14 79.14126813 0.11019026 + 110 dih 2 1 16 13 -38.95911608 -0.00819449 + 111 dih 8 1 16 15 23.25422205 0.02473895 + 112 dih 8 1 16 18 143.95513209 0.02762795 + 113 dih 8 1 16 17 263.47088964 0.02985357 + 114 dih 8 1 16 2 236.46388572 0.02052094 + 115 dih 8 1 16 14 -44.39484615 0.13071120 + 116 dih 8 1 16 13 197.50476964 0.01232645 + 117 dih 10 1 16 15 267.67701591 0.00833438 + 118 dih 10 1 16 18 28.37792595 0.01122338 + 119 dih 10 1 16 17 147.89368350 0.01344900 + 120 dih 10 1 16 8 244.42279386 -0.01640457 + 121 dih 10 1 16 2 120.88667958 0.00411637 + 122 dih 10 1 16 14 200.02794770 0.11430663 + 123 dih 10 1 16 13 81.92756350 -0.00407813 + 124 dih 1 8 16 15 204.60771686 0.02632516 + 125 dih 1 8 16 18 -41.08617733 0.04318285 + 126 dih 1 8 16 17 86.27191402 -0.00475836 + 127 dih 1 8 16 2 28.38651063 0.00069129 + 128 dih 1 8 16 14 12.48850285 0.04155341 + 129 dih 1 8 16 13 7.47818253 -0.00033552 + 130 dih 9 8 16 15 24.01324328 0.01153454 + 131 dih 9 8 16 18 138.31934909 0.02839223 + 132 dih 9 8 16 17 265.67744044 -0.01954897 + 133 dih 9 8 16 1 179.40552642 -0.01479062 + 134 dih 9 8 16 2 207.79203705 -0.01409932 + 135 dih 9 8 16 14 191.89402927 0.02676280 + 136 dih 9 8 16 13 186.88370895 -0.01512613 + 137 dih 1 2 14 13 232.71094942 0.05038073 + 138 dih 1 2 14 16 13.32119511 0.07626643 + 139 dih 3 2 14 13 0.18311930 0.03680094 + 140 dih 3 2 14 16 140.79336498 0.06268664 + 141 dih 11 2 14 13 111.08559084 0.02152926 + 142 dih 11 2 14 16 251.69583652 0.04741496 + 143 dih 16 2 14 13 219.38975432 -0.02588570 + 144 dih 1 2 16 15 -37.28396823 0.02094774 + 145 dih 1 2 16 18 89.61418966 -0.00822946 + 146 dih 1 2 16 17 208.27161731 0.00986813 + 147 dih 1 2 16 8 -33.32101499 -0.01119965 + 148 dih 1 2 16 14 -17.54038803 -0.07791376 + 149 dih 1 2 16 13 49.08365189 -0.06103326 + 150 dih 3 2 16 15 199.75398591 0.01789849 + 151 dih 3 2 16 18 -33.34785620 -0.01127870 + 152 dih 3 2 16 17 85.30957145 0.00681889 + 153 dih 3 2 16 1 237.03795414 -0.00304924 + 154 dih 3 2 16 8 203.71693915 -0.01424890 + 155 dih 3 2 16 14 219.49756611 -0.08096301 + 156 dih 3 2 16 13 -73.87839397 -0.06408251 + 157 dih 11 2 16 15 73.64578364 0.05867145 + 158 dih 11 2 16 18 200.54394153 0.02949426 + 159 dih 11 2 16 17 -40.79863083 0.04759184 + 160 dih 11 2 16 1 110.92975187 0.03772371 + 161 dih 11 2 16 8 77.60873688 0.02652406 + 162 dih 11 2 16 14 93.38936384 -0.04019005 + 163 dih 11 2 16 13 160.01340375 -0.02330955 + 164 dih 14 2 16 15 -19.74358020 0.09886150 + 165 dih 14 2 16 18 107.15457769 0.06968431 + 166 dih 14 2 16 17 225.81200534 0.08778189 + 167 dih 14 2 16 1 17.54038803 0.07791376 + 168 dih 14 2 16 8 -15.78062696 0.06671411 + 169 dih 14 2 16 13 66.62403991 0.01688050 + 170 dih 13 14 16 15 200.93343631 0.05338582 + 171 dih 13 14 16 18 -37.65702394 0.04599960 + 172 dih 13 14 16 17 81.91828429 0.04264770 + 173 dih 13 14 16 1 -46.15618138 0.15266565 + 174 dih 13 14 16 8 189.49870762 0.06534646 + 175 dih 13 14 16 2 38.64299216 -0.03297752 + 176 dih 2 14 16 15 162.29044415 0.08636333 + 177 dih 2 14 16 18 283.69998390 0.07897712 + 178 dih 2 14 16 17 43.27529213 0.07562521 + 179 dih 2 14 16 1 275.20082647 0.18564317 + 180 dih 2 14 16 8 150.85571546 0.09832398 + 181 dih 2 14 16 13 -38.64299216 0.03297752 + 182 dih 14 13 16 15 23.00407181 0.05203858 + 183 dih 14 13 16 18 143.01072959 0.03988892 + 184 dih 14 13 16 17 262.52684506 0.05877101 + 185 dih 14 13 16 1 16.73889153 0.03222055 + 186 dih 14 13 16 8 5.29315396 0.02163633 + 187 dih 14 13 16 2 -77.58639709 -0.01377127 + Increase Hessian eigenvalue threshold to 4.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 105 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48635365 Hartree +energy change -0.00003446 0.00018000 T +constrained gradient max 0.00243736 0.00100000 F +constrained gradient rms 0.00077403 0.00066667 F +gradient max 0.00243736 +gradient rms 0.00077403 +cart. step max 0.03155663 0.01000000 F +cart. step rms 0.01044328 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55437228 -0.76958115 0.10339508 + 2 C 1.48017940 -0.99695581 0.91888059 + 3 C 0.92908440 -0.06938938 1.90294869 + 4 C 1.52775278 1.38388737 1.99904996 + 5 F 0.80334668 2.16353451 2.82073348 + 6 F 1.59063481 1.99891142 0.77557687 + 7 F 2.81464504 1.32977921 2.49017835 + 8 C 2.89406122 -1.69555045 -0.92698926 + 9 N 3.15426857 -2.43539719 -1.78709866 + 10 H 3.02470094 0.20629523 0.03616712 + 11 H 0.97252884 -1.95806418 0.89161829 + 12 O 0.03028490 -0.37695995 2.67447998 + 13 I -1.89740977 0.99675898 -0.44146800 + 14 I -0.66613626 -0.76010311 -2.13577975 + 15 H 5.25047023 -1.64102692 0.67833232 + 16 C 4.63732031 -1.29524084 1.50251731 + 17 H 4.13773055 -2.02647598 2.12674266 + 18 H 4.75106564 -0.28278352 1.87015753 + +Total System Charge 0.00000 + + *** GOStep106 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001742 -0.000256 0.002315 + 2 C 0.001893 -0.000847 -0.003268 + 3 C 0.000138 0.000704 -0.000684 + 4 C 0.000134 0.000014 -0.000200 + 5 F -0.000041 0.000002 0.000025 + 6 F -0.000035 -0.000047 -0.000003 + 7 F 0.000097 -0.000097 -0.000022 + 8 C -0.001149 -0.000874 -0.002126 + 9 N -0.000077 0.000161 0.000155 + 10 H -0.000100 0.000069 0.000185 + 11 H 0.000102 -0.000059 -0.000151 + 12 O -0.000452 0.000025 0.000223 + 13 I -0.000435 0.000432 0.000486 + 14 I 0.000374 -0.000117 0.000681 + 15 H -0.000155 -0.000205 0.000061 + 16 C 0.001412 0.000879 0.002368 + 17 H -0.000069 0.000131 0.000067 + 18 H 0.000105 0.000085 -0.000112 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.33166E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.64099E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33166 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36770106 0.03650815 + 2 bnd 2 3 0 0 1.46029969 -0.01120228 + 3 bnd 3 4 0 0 1.57469127 -0.00214785 + 4 bnd 4 6 0 0 1.37080091 0.00109409 + 5 bnd 4 5 0 0 1.34453622 -0.00048964 + 6 bnd 4 7 0 0 1.37848702 0.00411605 + 7 bnd 1 8 0 0 1.42635886 0.00324341 + 8 bnd 8 9 0 0 1.16398851 -0.00037465 + 9 bnd 1 10 0 0 1.08538627 -0.00116980 + 10 bnd 2 11 0 0 1.08728176 -0.00033470 + 11 bnd 3 12 0 0 1.22380584 0.00495245 + 12 bnd 13 14 0 0 2.73373210 -0.00142125 + 13 bnd 15 16 0 0 1.08388271 0.00113415 + 14 bnd 16 18 0 0 1.08312842 -0.00027336 + 15 bnd 16 17 0 0 1.08349067 0.00058387 + 16 bnd 1 16 0 0 2.56369530 -0.46423783 + 17 bnd 8 16 0 0 3.01690275 -0.22341721 + 18 bnd 2 14 0 0 3.74081808 -0.04686695 + 19 bnd 2 16 0 0 3.22446034 -0.32321108 + 20 bnd 14 16 0 0 6.45369890 -0.38514034 + 21 bnd 13 16 0 0 7.19270737 -0.29561920 + 22 ang 2 1 8 0 120.65319095 -0.01086547 + 23 ang 2 1 10 0 121.78543525 -0.01219830 + 24 ang 2 1 16 0 106.17884413 0.04003832 + 25 ang 8 1 10 0 115.83257386 -0.00347692 + 26 ang 8 1 16 0 93.87832173 0.07731424 + 27 ang 10 1 16 0 82.30413015 0.04013448 + 28 ang 1 2 3 0 126.34166267 0.01438711 + 29 ang 1 2 11 0 119.91444266 -0.01344330 + 30 ang 1 2 14 0 87.31887014 0.02741759 + 31 ang 1 2 16 0 49.78167810 -0.06335288 + 32 ang 3 2 11 0 113.71421370 -0.00095685 + 33 ang 3 2 14 0 107.06943811 -0.04474709 + 34 ang 3 2 16 0 107.83584550 0.03597985 + 35 ang 11 2 14 0 76.56204704 0.01246702 + 36 ang 11 2 16 0 112.32856898 0.02268548 + 37 ang 14 2 16 0 135.67899655 -0.01686208 + 38 ang 2 3 4 0 118.93813587 -0.00112122 + 39 ang 2 3 12 0 122.84470338 0.00224928 + 40 ang 4 3 12 0 118.20885715 -0.00080258 + 41 ang 3 4 6 0 112.15028761 0.00200045 + 42 ang 3 4 5 0 111.56870695 0.00269504 + 43 ang 3 4 7 0 109.90355508 0.00251187 + 44 ang 6 4 5 0 108.05922034 -0.00195520 + 45 ang 6 4 7 0 107.02419596 -0.00342109 + 46 ang 5 4 7 0 107.93908856 -0.00227592 + 47 ang 1 8 16 0 57.97655681 -0.09934371 + 48 ang 9 8 16 0 123.38260983 0.10165660 + 49 ang 14 13 16 0 63.48211699 -0.02139020 + 50 ang 13 14 2 0 78.05417597 0.01327812 + 51 ang 13 14 16 0 94.24442052 0.01440240 + 52 ang 15 16 18 0 119.79520247 -0.01120262 + 53 ang 15 16 17 0 118.92196084 -0.00478998 + 54 ang 15 16 1 0 96.31796512 0.02727688 + 55 ang 15 16 8 0 70.86452653 0.00453433 + 56 ang 15 16 2 0 116.47226359 0.05473513 + 57 ang 15 16 14 0 93.59182830 0.04958866 + 58 ang 15 16 13 0 114.21068759 0.05937727 + 59 ang 18 16 17 0 118.92896854 -0.01172535 + 60 ang 18 16 1 0 94.52535767 0.01804442 + 61 ang 18 16 8 0 117.26137853 0.03816925 + 62 ang 18 16 2 0 94.46147359 0.00965197 + 63 ang 18 16 14 0 101.54521395 0.00031220 + 64 ang 18 16 13 0 83.64323970 0.00293219 + 65 ang 17 16 1 0 94.48323918 0.06771260 + 66 ang 17 16 8 0 96.19820081 0.06080337 + 67 ang 17 16 2 0 73.45584414 0.04428321 + 68 ang 17 16 14 0 90.10550554 0.06295733 + 69 ang 17 16 13 0 87.24040288 0.04792313 + 70 ang 1 16 14 0 7.09719777 -0.01523342 + 71 ang 1 16 13 0 18.01214800 0.03132947 + 72 ang 8 16 2 0 45.63284853 0.04280720 + 73 ang 8 16 14 0 23.38891887 0.03152027 + 74 ang 8 16 13 0 45.54579941 0.05248501 + 75 ang 2 16 14 0 23.88993992 0.01590991 + 76 ang 2 16 13 0 14.54479167 0.00747005 + 77 dih 8 1 2 3 187.57231599 0.10933445 + 78 dih 8 1 2 11 9.68422386 0.10995371 + 79 dih 8 1 2 14 -63.13726120 0.07902065 + 80 dih 8 1 2 16 104.70309889 0.11678762 + 81 dih 10 1 2 3 -8.03298007 -0.07800195 + 82 dih 10 1 2 11 174.07892780 -0.07738269 + 83 dih 10 1 2 14 101.25744274 -0.10831576 + 84 dih 10 1 2 16 269.09780284 -0.07054878 + 85 dih 16 1 2 3 82.86921709 -0.00745317 + 86 dih 16 1 2 11 264.98112496 -0.00683391 + 87 dih 16 1 2 14 192.15963991 -0.03776698 + 88 dih 1 2 3 4 4.87787824 0.00665364 + 89 dih 1 2 3 12 185.94579103 -0.00922572 + 90 dih 11 2 3 4 182.87856425 0.00586023 + 91 dih 11 2 3 12 3.94647704 -0.01001912 + 92 dih 14 2 3 4 265.37190007 0.00141954 + 93 dih 14 2 3 12 86.43981286 -0.01445982 + 94 dih 16 2 3 4 57.62181280 -0.04977417 + 95 dih 16 2 3 12 238.68972559 -0.06565353 + 96 dih 2 3 4 6 50.44125656 -0.01072877 + 97 dih 2 3 4 5 171.82854650 -0.00992256 + 98 dih 2 3 4 7 -68.47794623 -0.00936757 + 99 dih 12 3 4 6 229.42313976 0.00448527 + 100 dih 12 3 4 5 -9.18957030 0.00529148 + 101 dih 12 3 4 7 110.50393697 0.00584648 + 102 dih 2 1 8 16 248.60375694 -0.09399571 + 103 dih 10 1 8 16 83.32116251 0.08362881 + 104 dih 16 13 14 2 12.53285652 0.00041221 + 105 dih 2 1 16 15 148.50984490 0.05396332 + 106 dih 2 1 16 18 269.19126972 0.04942427 + 107 dih 2 1 16 17 28.72478902 0.04642717 + 108 dih 2 1 16 8 123.48724581 0.01893223 + 109 dih 2 1 16 14 80.78787460 -0.04353468 + 110 dih 2 1 16 13 -37.86463610 0.02756007 + 111 dih 8 1 16 15 25.02259908 0.03503108 + 112 dih 8 1 16 18 145.70402391 0.03049204 + 113 dih 8 1 16 17 265.23754320 0.02749494 + 114 dih 8 1 16 2 236.51275419 -0.01893223 + 115 dih 8 1 16 14 -42.69937121 -0.06246691 + 116 dih 8 1 16 13 198.64811808 0.00862784 + 117 dih 10 1 16 15 269.45652989 0.05255346 + 118 dih 10 1 16 18 30.13795471 0.04801441 + 119 dih 10 1 16 17 149.67147401 0.04501731 + 120 dih 10 1 16 8 244.43393080 0.01752237 + 121 dih 10 1 16 2 120.94668499 -0.00140986 + 122 dih 10 1 16 14 201.73455959 -0.04494454 + 123 dih 10 1 16 13 83.08204889 0.02615021 + 124 dih 1 8 16 15 206.42298163 0.03783933 + 125 dih 1 8 16 18 -39.19035445 0.01451316 + 126 dih 1 8 16 17 87.91833620 0.06110719 + 127 dih 1 8 16 2 28.37590641 -0.00061834 + 128 dih 1 8 16 14 12.18492956 -0.05306051 + 129 dih 1 8 16 13 7.96198884 0.00832374 + 130 dih 9 8 16 15 25.71385632 0.05044492 + 131 dih 9 8 16 18 140.10052024 0.02711875 + 132 dih 9 8 16 17 267.20921089 0.07371277 + 133 dih 9 8 16 1 179.29087469 0.01260558 + 134 dih 9 8 16 2 207.66678110 0.01198725 + 135 dih 9 8 16 14 191.47580424 -0.04045493 + 136 dih 9 8 16 13 187.25286353 0.02092933 + 137 dih 1 2 14 13 231.62000982 -0.08588697 + 138 dih 1 2 14 16 13.30918847 -0.08215609 + 139 dih 3 2 14 13 -1.06428932 -0.07467763 + 140 dih 3 2 14 16 140.62488933 -0.07094675 + 141 dih 11 2 14 13 109.98576122 -0.06251594 + 142 dih 11 2 14 16 251.67493987 -0.05878507 + 143 dih 16 2 14 13 218.31082134 -0.00373087 + 144 dih 1 2 16 15 -35.44994522 0.03588704 + 145 dih 1 2 16 18 91.10873127 0.06005236 + 146 dih 1 2 16 17 209.98841530 0.04977264 + 147 dih 1 2 16 8 -33.38877299 0.00960776 + 148 dih 1 2 16 14 -17.52659344 0.08488457 + 149 dih 1 2 16 13 49.09135225 0.05348194 + 150 dih 3 2 16 15 201.65020515 0.03878778 + 151 dih 3 2 16 18 -31.79111836 0.06295311 + 152 dih 3 2 16 17 87.08856567 0.05267338 + 153 dih 3 2 16 1 237.10015037 0.00290074 + 154 dih 3 2 16 8 203.71137738 0.01250851 + 155 dih 3 2 16 14 219.57355693 0.08778531 + 156 dih 3 2 16 13 -73.80849738 0.05638268 + 157 dih 11 2 16 15 75.57305285 0.00027760 + 158 dih 11 2 16 18 202.13172934 0.02444293 + 159 dih 11 2 16 17 -38.98858663 0.01416320 + 160 dih 11 2 16 1 111.02299807 -0.03560944 + 161 dih 11 2 16 8 77.63422508 -0.02600167 + 162 dih 11 2 16 14 93.49640463 0.04927513 + 163 dih 11 2 16 13 160.11435032 0.01787250 + 164 dih 14 2 16 15 -17.92335178 -0.04899752 + 165 dih 14 2 16 18 108.63532471 -0.02483220 + 166 dih 14 2 16 17 227.51500874 -0.03511193 + 167 dih 14 2 16 1 17.52659344 -0.08488457 + 168 dih 14 2 16 8 -15.86217955 -0.07527680 + 169 dih 14 2 16 13 66.61794569 -0.03140263 + 170 dih 13 14 16 15 201.43450228 -0.03615529 + 171 dih 13 14 16 18 -37.16725353 -0.03159147 + 172 dih 13 14 16 17 82.44258931 -0.02726553 + 173 dih 13 14 16 1 -45.71853670 -0.12738718 + 174 dih 13 14 16 8 187.97142170 -0.11752672 + 175 dih 13 14 16 2 37.45729299 -0.00067961 + 176 dih 2 14 16 15 163.97720930 -0.03547568 + 177 dih 2 14 16 18 285.37545348 -0.03091187 + 178 dih 2 14 16 17 44.98529632 -0.02658593 + 179 dih 2 14 16 1 276.82417031 -0.12670757 + 180 dih 2 14 16 8 150.51412871 -0.11684712 + 181 dih 2 14 16 13 -37.45729299 0.00067961 + 182 dih 14 13 16 15 23.57146735 -0.03334676 + 183 dih 14 13 16 18 143.44587043 -0.02948314 + 184 dih 14 13 16 17 262.96093009 -0.04690879 + 185 dih 14 13 16 1 16.62198334 -0.05536011 + 186 dih 14 13 16 8 4.42323963 -0.05916824 + 187 dih 14 13 16 2 -78.73367053 -0.03505974 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 106 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48640347 Hartree +energy change -0.00004982 0.00018000 T +constrained gradient max 0.00327328 0.00100000 F +constrained gradient rms 0.00087368 0.00066667 F +gradient max 0.00327328 +gradient rms 0.00087368 +cart. step max 0.02287749 0.01000000 F +cart. step rms 0.00920440 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.53481592 -0.76346065 0.09322838 + 2 C 1.47117246 -0.99284854 0.91987424 + 3 C 0.92843354 -0.06669240 1.91119198 + 4 C 1.52398643 1.38846517 2.00215376 + 5 F 0.80271255 2.16646807 2.82825110 + 6 F 1.57733066 2.00292678 0.77811320 + 7 F 2.81386126 1.33729104 2.48487242 + 8 C 2.88428531 -1.69500587 -0.92703655 + 9 N 3.15378082 -2.43974739 -1.78023837 + 10 H 3.01237315 0.20929929 0.02999154 + 11 H 0.96411973 -1.95448234 0.89815016 + 12 O 0.04124900 -0.37865327 2.69339312 + 13 I -1.88266889 0.99428007 -0.45690192 + 14 I -0.66512656 -0.76373213 -2.15865724 + 15 H 5.26544664 -1.63396346 0.67508788 + 16 C 4.65459384 -1.30292196 1.50695028 + 17 H 4.15129149 -2.04304938 2.11756571 + 18 H 4.75724321 -0.29253479 1.88345286 + +Total System Charge 0.00000 + + *** GOStep107 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000279 -0.000521 0.000179 + 2 C 0.000704 -0.000804 -0.001340 + 3 C -0.000080 0.000302 -0.000464 + 4 C 0.000064 0.000070 -0.000115 + 5 F -0.000039 -0.000016 0.000033 + 6 F -0.000054 -0.000043 -0.000043 + 7 F 0.000083 -0.000044 -0.000027 + 8 C -0.000798 -0.000162 -0.001163 + 9 N -0.000049 -0.000059 -0.000057 + 10 H -0.000051 0.000040 0.000076 + 11 H 0.000011 -0.000013 -0.000035 + 12 O -0.000183 0.000042 0.000046 + 13 I -0.000362 0.000360 0.000246 + 14 I 0.000299 0.000031 0.000889 + 15 H -0.000114 -0.000155 0.000017 + 16 C 0.000132 0.000819 0.001612 + 17 H 0.000019 0.000123 0.000200 + 18 H 0.000137 0.000028 -0.000052 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.33148E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.55486E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33148 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36649171 0.03650427 + 2 bnd 2 3 0 0 1.46117815 -0.01110298 + 3 bnd 3 4 0 0 1.57494154 -0.00225595 + 4 bnd 4 6 0 0 1.37065093 0.00112008 + 5 bnd 4 5 0 0 1.34460453 -0.00040797 + 6 bnd 4 7 0 0 1.37819200 0.00432428 + 7 bnd 1 8 0 0 1.42507750 0.00255584 + 8 bnd 8 9 0 0 1.16413964 0.00015099 + 9 bnd 1 10 0 0 1.08550528 -0.00111652 + 10 bnd 2 11 0 0 1.08734262 -0.00031876 + 11 bnd 3 12 0 0 1.22321487 0.00504449 + 12 bnd 13 14 0 0 2.73294481 0.00012417 + 13 bnd 15 16 0 0 1.08384716 0.00118018 + 14 bnd 16 18 0 0 1.08313126 -0.00026618 + 15 bnd 16 17 0 0 1.08349114 0.00070292 + 16 bnd 1 16 0 0 2.60443594 -0.46269138 + 17 bnd 8 16 0 0 3.03512998 -0.21907778 + 18 bnd 2 14 0 0 3.75414756 -0.05120925 + 19 bnd 2 16 0 0 3.25191874 -0.32253501 + 20 bnd 14 16 0 0 6.48281029 -0.38814531 + 21 bnd 13 16 0 0 7.20205919 -0.29748375 + 22 ang 2 1 8 0 120.94717535 -0.01025108 + 23 ang 2 1 10 0 121.87788766 -0.01249185 + 24 ang 2 1 16 0 105.68735595 0.03966975 + 25 ang 8 1 10 0 115.86124034 -0.00369570 + 26 ang 8 1 16 0 93.07412059 0.07868498 + 27 ang 10 1 16 0 81.90401905 0.03845324 + 28 ang 1 2 3 0 126.37961468 0.01566905 + 29 ang 1 2 11 0 119.95681911 -0.01365908 + 30 ang 1 2 14 0 86.36603231 0.02659845 + 31 ang 1 2 16 0 50.44917106 -0.06298118 + 32 ang 3 2 11 0 113.63488061 -0.00199129 + 33 ang 3 2 14 0 107.83585065 -0.04627064 + 34 ang 3 2 16 0 107.55210656 0.03668270 + 35 ang 11 2 14 0 76.83416638 0.01354201 + 36 ang 11 2 16 0 112.07252728 0.02321027 + 37 ang 14 2 16 0 135.31030985 -0.01660609 + 38 ang 2 3 4 0 118.97061242 -0.00139182 + 39 ang 2 3 12 0 122.79164900 0.00197787 + 40 ang 4 3 12 0 118.22706485 -0.00022217 + 41 ang 3 4 6 0 112.16915268 0.00166582 + 42 ang 3 4 5 0 111.54576091 0.00222109 + 43 ang 3 4 7 0 109.86667930 0.00227455 + 44 ang 6 4 5 0 108.06821247 -0.00146921 + 45 ang 6 4 7 0 107.03832860 -0.00315044 + 46 ang 5 4 7 0 107.95928577 -0.00192565 + 47 ang 1 8 16 0 58.96607525 -0.10019047 + 48 ang 9 8 16 0 122.36827886 0.10291527 + 49 ang 14 13 16 0 63.91082839 -0.02159407 + 50 ang 13 14 2 0 77.41739324 0.01487620 + 51 ang 13 14 16 0 93.84127394 0.01444437 + 52 ang 15 16 18 0 119.88737341 -0.01137414 + 53 ang 15 16 17 0 119.05847976 -0.00452916 + 54 ang 15 16 1 0 96.04837663 0.02574592 + 55 ang 15 16 8 0 70.96046977 0.00358899 + 56 ang 15 16 2 0 116.24998912 0.05260961 + 57 ang 15 16 14 0 93.09021028 0.04854932 + 58 ang 15 16 13 0 113.56013695 0.05827578 + 59 ang 18 16 17 0 119.03494679 -0.01189038 + 60 ang 18 16 1 0 94.16330253 0.01918472 + 61 ang 18 16 8 0 117.03543986 0.03762136 + 62 ang 18 16 2 0 93.81767343 0.01148312 + 63 ang 18 16 14 0 101.34580570 0.00047832 + 64 ang 18 16 13 0 83.29630282 0.00248230 + 65 ang 17 16 1 0 93.97510149 0.06842748 + 66 ang 17 16 8 0 95.32228166 0.06251440 + 67 ang 17 16 2 0 73.27014036 0.04500656 + 68 ang 17 16 14 0 89.67304614 0.06421265 + 69 ang 17 16 13 0 87.12908568 0.04981857 + 70 ang 1 16 14 0 7.23459271 -0.01620947 + 71 ang 1 16 13 0 17.66199557 0.03125781 + 72 ang 8 16 2 0 45.29595201 0.04257118 + 73 ang 8 16 14 0 22.87921125 0.03167261 + 74 ang 8 16 13 0 45.01672306 0.05228871 + 75 ang 2 16 14 0 24.03261503 0.01565911 + 76 ang 2 16 13 0 14.48454351 0.00971783 + 77 dih 8 1 2 3 186.45174731 0.11126204 + 78 dih 8 1 2 11 8.52952142 0.11050867 + 79 dih 8 1 2 14 -64.01134686 0.07878637 + 80 dih 8 1 2 16 103.49424019 0.11845146 + 81 dih 10 1 2 3 -7.18006486 -0.07537570 + 82 dih 10 1 2 11 174.89770925 -0.07612907 + 83 dih 10 1 2 14 102.35684096 -0.10785136 + 84 dih 10 1 2 16 269.86242802 -0.06818628 + 85 dih 16 1 2 3 82.95750712 -0.00718942 + 86 dih 16 1 2 11 265.03528123 -0.00794279 + 87 dih 16 1 2 14 192.49441295 -0.03966508 + 88 dih 1 2 3 4 4.89892730 0.00726876 + 89 dih 1 2 3 12 186.10941865 -0.01049366 + 90 dih 11 2 3 4 182.93395741 0.00778260 + 91 dih 11 2 3 12 4.14444876 -0.00997982 + 92 dih 14 2 3 4 266.02031191 0.00381556 + 93 dih 14 2 3 12 87.23080326 -0.01394687 + 94 dih 16 2 3 4 58.27897133 -0.04833427 + 95 dih 16 2 3 12 239.48946268 -0.06609670 + 96 dih 2 3 4 6 50.16945561 -0.01167520 + 97 dih 2 3 4 5 171.56531228 -0.01081548 + 98 dih 2 3 4 7 -68.75498659 -0.01028477 + 99 dih 12 3 4 6 229.01452391 0.00532638 + 100 dih 12 3 4 5 -9.58961943 0.00618610 + 101 dih 12 3 4 7 110.09008171 0.00671681 + 102 dih 2 1 8 16 249.63952542 -0.09452646 + 103 dih 10 1 8 16 82.49007388 0.08245190 + 104 dih 16 13 14 2 12.60959911 0.00182186 + 105 dih 2 1 16 15 149.30107633 0.05200958 + 106 dih 2 1 16 18 269.97321274 0.04725808 + 107 dih 2 1 16 17 29.50187676 0.04427112 + 108 dih 2 1 16 8 123.36676815 0.01995020 + 109 dih 2 1 16 14 83.14340112 -0.04602159 + 110 dih 2 1 16 13 -37.93377528 0.01980859 + 111 dih 8 1 16 15 25.93430818 0.03205939 + 112 dih 8 1 16 18 146.60644459 0.02730788 + 113 dih 8 1 16 17 266.13510860 0.02432092 + 114 dih 8 1 16 2 236.63323185 -0.01995020 + 115 dih 8 1 16 14 -40.22336703 -0.06597179 + 116 dih 8 1 16 13 198.69945657 -0.00014160 + 117 dih 10 1 16 15 270.23936125 0.04986320 + 118 dih 10 1 16 18 30.91149765 0.04511169 + 119 dih 10 1 16 17 150.44016167 0.04212473 + 120 dih 10 1 16 8 244.30505306 0.01780381 + 121 dih 10 1 16 2 120.93828491 -0.00214639 + 122 dih 10 1 16 14 204.08168604 -0.04816798 + 123 dih 10 1 16 13 83.00450963 0.01766221 + 124 dih 1 8 16 15 207.39193318 0.03462278 + 125 dih 1 8 16 18 -38.04483326 0.01115355 + 126 dih 1 8 16 17 88.45240608 0.05826106 + 127 dih 1 8 16 2 28.38389391 -0.00083841 + 128 dih 1 8 16 14 12.07371549 -0.05488182 + 129 dih 1 8 16 13 7.90452028 0.00477293 + 130 dih 9 8 16 15 26.62840619 0.04764364 + 131 dih 9 8 16 18 141.19163975 0.02417441 + 132 dih 9 8 16 17 267.68887909 0.07128191 + 133 dih 9 8 16 1 179.23647301 0.01302085 + 134 dih 9 8 16 2 207.62036692 0.01218244 + 135 dih 9 8 16 14 191.31018849 -0.04186096 + 136 dih 9 8 16 13 187.14099328 0.01779379 + 137 dih 1 2 14 13 231.85065194 -0.08125353 + 138 dih 1 2 14 16 13.72131049 -0.08455809 + 139 dih 3 2 14 13 -0.99964621 -0.06942250 + 140 dih 3 2 14 16 140.87101234 -0.07272706 + 141 dih 11 2 14 13 109.93189404 -0.05784837 + 142 dih 11 2 14 16 251.80255259 -0.06115293 + 143 dih 16 2 14 13 218.12934145 0.00330456 + 144 dih 1 2 16 15 -34.47600766 0.03456319 + 145 dih 1 2 16 18 91.66230702 0.05837793 + 146 dih 1 2 16 17 210.86256332 0.04746888 + 147 dih 1 2 16 8 -33.43048657 0.01056113 + 148 dih 1 2 16 14 -17.87908651 0.08820312 + 149 dih 1 2 16 13 48.22004699 0.05331021 + 150 dih 3 2 16 15 202.45852201 0.03635350 + 151 dih 3 2 16 18 -31.40316331 0.06016823 + 152 dih 3 2 16 17 87.79709299 0.04925918 + 153 dih 3 2 16 1 236.93452967 0.00179031 + 154 dih 3 2 16 8 203.50404310 0.01235143 + 155 dih 3 2 16 14 219.05544316 0.08999343 + 156 dih 3 2 16 13 -74.84542334 0.05510051 + 157 dih 11 2 16 15 76.86738234 -0.00168676 + 158 dih 11 2 16 18 203.00569702 0.02212798 + 159 dih 11 2 16 17 -37.79404668 0.01121893 + 160 dih 11 2 16 1 111.34339000 -0.03624995 + 161 dih 11 2 16 8 77.91290343 -0.02568882 + 162 dih 11 2 16 14 93.46430349 0.05195318 + 163 dih 11 2 16 13 159.56343699 0.01706026 + 164 dih 14 2 16 15 -16.59692115 -0.05363993 + 165 dih 14 2 16 18 109.54139353 -0.02982520 + 166 dih 14 2 16 17 228.74164982 -0.04073425 + 167 dih 14 2 16 1 17.87908651 -0.08820312 + 168 dih 14 2 16 8 -15.55140006 -0.07764200 + 169 dih 14 2 16 13 66.09913349 -0.03489292 + 170 dih 13 14 16 15 202.28888507 -0.03365000 + 171 dih 13 14 16 18 -36.39219516 -0.02957583 + 172 dih 13 14 16 17 83.20371557 -0.02508270 + 173 dih 13 14 16 1 -43.34033110 -0.12569662 + 174 dih 13 14 16 8 187.80598215 -0.11393521 + 175 dih 13 14 16 2 37.15451239 0.00660098 + 176 dih 2 14 16 15 165.13437268 -0.04025099 + 177 dih 2 14 16 18 286.45329245 -0.03617682 + 178 dih 2 14 16 17 46.04920318 -0.03168369 + 179 dih 2 14 16 1 279.50515651 -0.13229760 + 180 dih 2 14 16 8 150.65146976 -0.12053620 + 181 dih 2 14 16 13 -37.15451239 -0.00660098 + 182 dih 14 13 16 15 24.40389067 -0.03074093 + 183 dih 14 13 16 18 144.14619265 -0.02755659 + 184 dih 14 13 16 17 263.82864408 -0.04525375 + 185 dih 14 13 16 1 16.55132263 -0.05910047 + 186 dih 14 13 16 8 4.28144599 -0.05701366 + 187 dih 14 13 16 2 -79.54889586 -0.03154657 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 107 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48644081 Hartree +energy change -0.00003734 0.00018000 T +constrained gradient max 0.00159122 0.00100000 F +constrained gradient rms 0.00043745 0.00066667 T +gradient max 0.00159122 +gradient rms 0.00043745 +cart. step max 0.02793492 0.01000000 F +cart. step rms 0.00970294 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.54000510 -0.76887605 0.09598407 + 2 C 1.47271351 -0.99334882 0.92658620 + 3 C 0.93082790 -0.06461294 1.91515437 + 4 C 1.52527806 1.39129065 2.00097410 + 5 F 0.79961489 2.17404235 2.81869028 + 6 F 1.58580163 1.99970894 0.77427964 + 7 F 2.81270639 1.34342891 2.49110923 + 8 C 2.88223038 -1.70141940 -0.92546518 + 9 N 3.14555743 -2.44854418 -1.77849866 + 10 H 3.01613318 0.20410259 0.02637709 + 11 H 0.96432236 -1.95436477 0.90819264 + 12 O 0.04437575 -0.37459557 2.69908320 + 13 I -1.87586479 0.97388809 -0.44200761 + 14 I -0.64587062 -0.74512578 -2.17253753 + 15 H 5.26513617 -1.60720398 0.66731804 + 16 C 4.64325949 -1.30050075 1.50046932 + 17 H 4.15336544 -2.06034020 2.09772100 + 18 H 4.72930829 -0.29589087 1.89601236 + +Total System Charge 0.00000 + + *** GOStep108 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003421 -0.000241 -0.003662 + 2 C -0.002943 -0.001414 0.001724 + 3 C -0.000911 0.000077 0.000293 + 4 C -0.000093 -0.000066 -0.000088 + 5 F 0.000089 0.000063 -0.000091 + 6 F -0.000006 0.000068 0.000108 + 7 F 0.000041 0.000087 -0.000066 + 8 C -0.000549 0.000353 -0.001309 + 9 N -0.000141 -0.000116 0.000060 + 10 H 0.000260 -0.000127 0.000054 + 11 H -0.000174 0.000073 0.000137 + 12 O 0.000221 0.000173 -0.000469 + 13 I -0.000089 0.000058 0.000119 + 14 I 0.000073 0.000255 0.001030 + 15 H -0.000077 -0.000162 -0.000059 + 16 C 0.000844 0.000789 0.002167 + 17 H -0.000037 0.000081 0.000189 + 18 H 0.000070 0.000049 -0.000137 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.33729E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.76148E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33729 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37091184 -0.03610193 + 2 bnd 2 3 0 0 1.46063595 0.01111879 + 3 bnd 3 4 0 0 1.57492580 0.00251253 + 4 bnd 4 6 0 0 1.37062585 -0.00157360 + 5 bnd 4 5 0 0 1.34459920 0.00047913 + 6 bnd 4 7 0 0 1.37840302 -0.00407720 + 7 bnd 1 8 0 0 1.42482063 -0.00295086 + 8 bnd 8 9 0 0 1.16413173 0.00037727 + 9 bnd 1 10 0 0 1.08546327 0.00117432 + 10 bnd 2 11 0 0 1.08735990 0.00047123 + 11 bnd 3 12 0 0 1.22328698 -0.00574981 + 12 bnd 13 14 0 0 2.73178112 -0.00359435 + 13 bnd 15 16 0 0 1.08394582 -0.00091638 + 14 bnd 16 18 0 0 1.08309727 0.00019143 + 15 bnd 16 17 0 0 1.08354129 -0.00050656 + 16 bnd 1 16 0 0 2.58435343 0.47307870 + 17 bnd 8 16 0 0 3.02442020 0.21918260 + 18 bnd 2 14 0 0 3.76225747 0.08569350 + 19 bnd 2 16 0 0 3.23667205 0.32577204 + 20 bnd 14 16 0 0 6.46330550 0.37163820 + 21 bnd 13 16 0 0 7.17251996 0.22893247 + 22 ang 2 1 8 0 120.94238459 0.01192632 + 23 ang 2 1 10 0 121.81091709 0.01404855 + 24 ang 2 1 16 0 105.70279013 -0.04292505 + 25 ang 8 1 10 0 115.80730098 0.00192134 + 26 ang 8 1 16 0 93.41060304 -0.08239650 + 27 ang 10 1 16 0 82.08278746 -0.04046145 + 28 ang 1 2 3 0 126.49664951 -0.01156944 + 29 ang 1 2 11 0 119.89835037 0.01197916 + 30 ang 1 2 14 0 85.90058999 -0.05758584 + 31 ang 1 2 16 0 50.23374666 0.06600567 + 32 ang 3 2 11 0 113.57537016 -0.00038195 + 33 ang 3 2 14 0 107.85746955 0.06242467 + 34 ang 3 2 16 0 107.68304459 -0.03384835 + 35 ang 11 2 14 0 77.35523784 0.00231542 + 36 ang 11 2 16 0 112.15555939 -0.02619036 + 37 ang 14 2 16 0 134.74285689 -0.00970938 + 38 ang 2 3 4 0 118.98894542 0.00198939 + 39 ang 2 3 12 0 122.78165283 -0.00320430 + 40 ang 4 3 12 0 118.21923938 0.00083357 + 41 ang 3 4 6 0 112.22528840 0.00024500 + 42 ang 3 4 5 0 111.56682589 -0.00188462 + 43 ang 3 4 7 0 109.86545542 -0.00301792 + 44 ang 6 4 5 0 108.04141098 0.00083894 + 45 ang 6 4 7 0 107.00240253 0.00236820 + 46 ang 5 4 7 0 107.94084413 0.00173014 + 47 ang 1 8 16 0 58.53750938 0.10402472 + 48 ang 9 8 16 0 122.76039809 -0.10530002 + 49 ang 14 13 16 0 64.07370129 0.03080781 + 50 ang 13 14 2 0 76.89350131 -0.03748656 + 51 ang 13 14 16 0 93.58503599 -0.02586649 + 52 ang 15 16 18 0 119.83913912 0.01101045 + 53 ang 15 16 17 0 118.98887546 0.00648418 + 54 ang 15 16 1 0 96.16561580 -0.02759120 + 55 ang 15 16 8 0 71.33832711 -0.00633029 + 56 ang 15 16 2 0 116.90824159 -0.03679723 + 57 ang 15 16 14 0 93.26776812 -0.05061767 + 58 ang 15 16 13 0 113.76669087 -0.05962685 + 59 ang 18 16 17 0 119.01647380 0.01173091 + 60 ang 18 16 1 0 94.14745850 -0.02607482 + 61 ang 18 16 8 0 117.52551527 -0.02359402 + 62 ang 18 16 2 0 93.12731736 -0.03457002 + 63 ang 18 16 14 0 101.11911607 -0.01485417 + 64 ang 18 16 13 0 82.93437465 -0.02097489 + 65 ang 17 16 1 0 94.35025862 -0.06549156 + 66 ang 17 16 8 0 94.92848982 -0.07918792 + 67 ang 17 16 2 0 73.82293072 -0.04241767 + 68 ang 17 16 14 0 90.20119460 -0.05303929 + 69 ang 17 16 13 0 87.74818610 -0.03499135 + 70 ang 1 16 14 0 7.01797775 0.00800648 + 71 ang 1 16 13 0 17.80306480 -0.03498462 + 72 ang 8 16 2 0 45.57181351 -0.04246698 + 73 ang 8 16 14 0 22.93746461 -0.04485614 + 74 ang 8 16 13 0 45.21706050 -0.05615006 + 75 ang 2 16 14 0 24.42151731 -0.00111392 + 76 ang 2 16 13 0 14.43201097 -0.00992488 + 77 dih 8 1 2 3 186.79110521 -0.11416643 + 78 dih 8 1 2 11 8.90425531 -0.11540478 + 79 dih 8 1 2 14 -63.97600967 -0.08442819 + 80 dih 8 1 2 16 103.92153244 -0.12450363 + 81 dih 10 1 2 3 -7.47507506 0.08256884 + 82 dih 10 1 2 11 174.63807503 0.08133049 + 83 dih 10 1 2 14 101.75781005 0.11230708 + 84 dih 10 1 2 16 269.65535217 0.07223164 + 85 dih 16 1 2 3 82.86957277 0.01033720 + 86 dih 16 1 2 11 264.98272286 0.00909885 + 87 dih 16 1 2 14 192.10245788 0.04007544 + 88 dih 1 2 3 4 5.04056747 -0.00533875 + 89 dih 1 2 3 12 186.22178832 0.01326715 + 90 dih 11 2 3 4 183.04187674 -0.00396725 + 91 dih 11 2 3 12 4.22309759 0.01463865 + 92 dih 14 2 3 4 266.70688830 0.02367796 + 93 dih 14 2 3 12 87.88810915 0.04228386 + 94 dih 16 2 3 4 58.22227668 0.05555729 + 95 dih 16 2 3 12 239.40349753 0.07416319 + 96 dih 2 3 4 6 49.75010909 -0.00240126 + 97 dih 2 3 4 5 171.16641426 -0.00248329 + 98 dih 2 3 4 7 -69.16427563 -0.00353671 + 99 dih 12 3 4 6 228.62306002 -0.02023484 + 100 dih 12 3 4 5 -9.96063480 -0.02031687 + 101 dih 12 3 4 7 109.70867531 -0.02137029 + 102 dih 2 1 8 16 249.39989471 0.10041621 + 103 dih 10 1 8 16 82.85077555 -0.08638899 + 104 dih 16 13 14 2 12.55947845 0.00380587 + 105 dih 2 1 16 15 150.98028129 -0.00293379 + 106 dih 2 1 16 18 271.61806973 0.00007640 + 107 dih 2 1 16 17 31.17289447 0.00261178 + 108 dih 2 1 16 8 123.49143147 -0.01985210 + 109 dih 2 1 16 14 85.07723767 0.11483527 + 110 dih 2 1 16 13 -37.37175240 -0.01843067 + 111 dih 8 1 16 15 27.48884981 0.01691831 + 112 dih 8 1 16 18 148.12663825 0.01992850 + 113 dih 8 1 16 17 267.68146300 0.02246388 + 114 dih 8 1 16 2 236.50856853 0.01985210 + 115 dih 8 1 16 14 -38.41419380 0.13468737 + 116 dih 8 1 16 13 199.13681613 0.00142143 + 117 dih 10 1 16 15 271.89256210 0.00022755 + 118 dih 10 1 16 18 32.53035054 0.00323774 + 119 dih 10 1 16 17 152.08517529 0.00577312 + 120 dih 10 1 16 8 244.40371229 -0.01669076 + 121 dih 10 1 16 2 120.91228081 0.00316134 + 122 dih 10 1 16 14 205.98951848 0.11799661 + 123 dih 10 1 16 13 83.54052842 -0.01526933 + 124 dih 1 8 16 15 208.97134456 0.01793743 + 125 dih 1 8 16 18 -36.43322574 0.03633387 + 126 dih 1 8 16 17 90.00414237 -0.01257541 + 127 dih 1 8 16 2 28.43579679 0.00103922 + 128 dih 1 8 16 14 11.23264556 0.03711357 + 129 dih 1 8 16 13 8.11812733 -0.00506498 + 130 dih 9 8 16 15 28.30891078 0.00687110 + 131 dih 9 8 16 18 142.90434049 0.02526754 + 132 dih 9 8 16 17 269.34170859 -0.02364174 + 133 dih 9 8 16 1 179.33756622 -0.01106633 + 134 dih 9 8 16 2 207.77336301 -0.01002711 + 135 dih 9 8 16 14 190.57021179 0.02604724 + 136 dih 9 8 16 13 187.45569355 -0.01613131 + 137 dih 1 2 14 13 230.71558976 0.05501420 + 138 dih 1 2 14 16 13.11436151 0.07145331 + 139 dih 3 2 14 13 -2.17106459 0.04177217 + 140 dih 3 2 14 16 140.22770716 0.05821128 + 141 dih 11 2 14 13 108.82881130 0.02466396 + 142 dih 11 2 14 16 251.22758305 0.04110307 + 143 dih 16 2 14 13 217.60122825 -0.01643911 + 144 dih 1 2 16 15 -32.74236351 0.01367280 + 145 dih 1 2 16 18 93.16936149 -0.01512404 + 146 dih 1 2 16 17 212.50747297 0.00267452 + 147 dih 1 2 16 8 -33.31135934 -0.01028667 + 148 dih 1 2 16 14 -17.12322365 -0.07122288 + 149 dih 1 2 16 13 48.12671957 -0.06743173 + 150 dih 3 2 16 15 204.10666143 0.00888490 + 151 dih 3 2 16 18 -29.98161358 -0.01991194 + 152 dih 3 2 16 17 89.35649790 -0.00211339 + 153 dih 3 2 16 1 236.84902493 -0.00478790 + 154 dih 3 2 16 8 203.53766559 -0.01507457 + 155 dih 3 2 16 14 219.72580129 -0.07601078 + 156 dih 3 2 16 13 -75.02425549 -0.07221964 + 157 dih 11 2 16 15 78.43962166 0.05001360 + 158 dih 11 2 16 18 204.35134665 0.02121677 + 159 dih 11 2 16 17 -36.31054186 0.03901532 + 160 dih 11 2 16 1 111.18198517 0.03634081 + 161 dih 11 2 16 8 77.87062582 0.02605414 + 162 dih 11 2 16 14 94.05876152 -0.03488207 + 163 dih 11 2 16 13 159.30870474 -0.03109093 + 164 dih 14 2 16 15 -15.61913986 0.08489567 + 165 dih 14 2 16 18 110.29258513 0.05609884 + 166 dih 14 2 16 17 229.63069661 0.07389739 + 167 dih 14 2 16 1 17.12322365 0.07122288 + 168 dih 14 2 16 8 -16.18813570 0.06093621 + 169 dih 14 2 16 13 65.24994322 0.00379114 + 170 dih 13 14 16 15 202.62847429 0.04970610 + 171 dih 13 14 16 18 -36.09743276 0.04174762 + 172 dih 13 14 16 17 83.57454951 0.03914039 + 173 dih 13 14 16 1 -42.74642104 0.16056112 + 174 dih 13 14 16 8 185.82271360 0.06537852 + 175 dih 13 14 16 2 36.54349052 -0.02319204 + 176 dih 2 14 16 15 166.08498377 0.07289814 + 177 dih 2 14 16 18 287.35907672 0.06493966 + 178 dih 2 14 16 17 47.03105899 0.06233243 + 179 dih 2 14 16 1 280.71008845 0.18375316 + 180 dih 2 14 16 8 149.27922308 0.08857056 + 181 dih 2 14 16 13 -36.54349052 0.02319204 + 182 dih 14 13 16 15 24.81713290 0.04800019 + 183 dih 14 13 16 18 144.37170785 0.03529835 + 184 dih 14 13 16 17 263.97714768 0.05501745 + 185 dih 14 13 16 1 15.73810326 0.02476916 + 186 dih 14 13 16 8 3.19328752 0.02125759 + 187 dih 14 13 16 2 -81.02501633 -0.01772429 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 108 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48647825 Hartree +energy change -0.00003744 0.00018000 T +constrained gradient max 0.00366977 0.00100000 F +constrained gradient rms 0.00095921 0.00066667 F +gradient max 0.00366977 +gradient rms 0.00095921 +cart. step max 0.03290264 0.01000000 F +cart. step rms 0.01088044 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.55415704 -0.77355937 0.10799210 + 2 C 1.47958025 -0.99315540 0.92859927 + 3 C 0.93613035 -0.06139430 1.91227382 + 4 C 1.53264922 1.39358140 1.99590709 + 5 F 0.80316492 2.18079700 2.80591624 + 6 F 1.60211031 1.99700679 0.76706060 + 7 F 2.81712840 1.34569287 2.49469461 + 8 C 2.88412391 -1.70342667 -0.92219293 + 9 N 3.13807173 -2.44669032 -1.78105178 + 10 H 3.02476375 0.20153102 0.03197009 + 11 H 0.96983403 -1.95338275 0.90792833 + 12 O 0.04524816 -0.36622984 2.69423044 + 13 I -1.88647229 0.94297705 -0.41862087 + 14 I -0.63506956 -0.73247421 -2.17764847 + 15 H 5.25778748 -1.58351571 0.66482410 + 16 C 4.62252462 -1.29847685 1.49562086 + 17 H 4.14676259 -2.07656855 2.08067428 + 18 H 4.69640565 -0.30107393 1.91126478 + +Total System Charge 0.00000 + + *** GOStep109 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001017 -0.000057 0.001019 + 2 C 0.000728 -0.001018 -0.002459 + 3 C -0.000156 0.000593 -0.000366 + 4 C 0.000092 0.000042 -0.000162 + 5 F -0.000066 0.000027 0.000032 + 6 F 0.000030 -0.000041 -0.000020 + 7 F 0.000118 -0.000094 -0.000013 + 8 C -0.001166 -0.000847 -0.002379 + 9 N -0.000177 0.000353 0.000460 + 10 H 0.000084 -0.000037 0.000187 + 11 H 0.000089 -0.000055 -0.000063 + 12 O -0.000279 0.000150 -0.000067 + 13 I -0.000138 0.000098 0.000451 + 14 I 0.000057 0.000087 0.000652 + 15 H -0.000122 -0.000224 -0.000021 + 16 C 0.002067 0.000752 0.002926 + 17 H -0.000099 0.000105 0.000061 + 18 H -0.000045 0.000165 -0.000240 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.34829E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34829 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36979335 -0.04118221 + 2 bnd 2 3 0 0 1.45983977 0.01168833 + 3 bnd 3 4 0 0 1.57473286 0.00225592 + 4 bnd 4 6 0 0 1.37077013 -0.00156270 + 5 bnd 4 5 0 0 1.34460796 0.00060100 + 6 bnd 4 7 0 0 1.37875634 -0.00423294 + 7 bnd 1 8 0 0 1.42646855 -0.00221546 + 8 bnd 8 9 0 0 1.16385947 -0.00058164 + 9 bnd 1 10 0 0 1.08538071 0.00103772 + 10 bnd 2 11 0 0 1.08733852 0.00038049 + 11 bnd 3 12 0 0 1.22394932 -0.00564484 + 12 bnd 13 14 0 0 2.73264045 -0.00150893 + 13 bnd 15 16 0 0 1.08398768 -0.00099216 + 14 bnd 16 18 0 0 1.08306550 0.00028461 + 15 bnd 16 17 0 0 1.08354220 -0.00070226 + 16 bnd 1 16 0 0 2.54542656 0.48610752 + 17 bnd 8 16 0 0 3.00530280 0.23618469 + 18 bnd 2 14 0 0 3.76675901 0.04993596 + 19 bnd 2 16 0 0 3.20824469 0.33282345 + 20 bnd 14 16 0 0 6.43859946 0.38736828 + 21 bnd 13 16 0 0 7.14531159 0.27504467 + 22 ang 2 1 8 0 120.63770590 0.00983245 + 23 ang 2 1 10 0 121.74393202 0.01443738 + 24 ang 2 1 16 0 106.12970371 -0.04379566 + 25 ang 8 1 10 0 115.76924916 0.00375983 + 26 ang 8 1 16 0 94.08912925 -0.08024357 + 27 ang 10 1 16 0 82.59530698 -0.04209218 + 28 ang 1 2 3 0 126.39753797 -0.01676416 + 29 ang 1 2 11 0 119.86444968 0.01362765 + 30 ang 1 2 14 0 86.28960723 -0.03734703 + 31 ang 1 2 16 0 49.65583813 0.06809761 + 32 ang 3 2 11 0 113.69947302 0.00316190 + 33 ang 3 2 14 0 107.60816541 0.05019762 + 34 ang 3 2 16 0 107.83885431 -0.03875166 + 35 ang 11 2 14 0 77.42333352 -0.00643310 + 36 ang 11 2 16 0 112.24557862 -0.02516287 + 37 ang 14 2 16 0 134.61218408 0.01194493 + 38 ang 2 3 4 0 118.97923493 0.00147775 + 39 ang 2 3 12 0 122.85338081 -0.00212815 + 40 ang 4 3 12 0 118.15843858 0.00019931 + 41 ang 3 4 6 0 112.22941047 -0.00070027 + 42 ang 3 4 5 0 111.55652070 -0.00246809 + 43 ang 3 4 7 0 109.87844168 -0.00349416 + 44 ang 6 4 5 0 108.04764908 0.00189559 + 45 ang 6 4 7 0 107.00123283 0.00317939 + 46 ang 5 4 7 0 107.92855584 0.00197811 + 47 ang 1 8 16 0 57.65289911 0.10327844 + 48 ang 9 8 16 0 123.60898466 -0.10472289 + 49 ang 14 13 16 0 64.08428740 0.02550932 + 50 ang 13 14 2 0 76.62568388 -0.02341788 + 51 ang 13 14 16 0 93.47450145 -0.01911591 + 52 ang 15 16 18 0 119.75603983 0.01189637 + 53 ang 15 16 17 0 118.83708184 0.00461215 + 54 ang 15 16 1 0 96.46635181 -0.02753606 + 55 ang 15 16 8 0 71.75741433 -0.00412436 + 56 ang 15 16 2 0 117.62493380 -0.05059201 + 57 ang 15 16 14 0 93.69302766 -0.04927547 + 58 ang 15 16 13 0 114.26854508 -0.05777517 + 59 ang 18 16 17 0 118.94976502 0.01282679 + 60 ang 18 16 1 0 94.28566600 -0.02373000 + 61 ang 18 16 8 0 118.18318977 -0.03688245 + 62 ang 18 16 2 0 92.69458407 -0.02010786 + 63 ang 18 16 14 0 101.16815027 -0.00818445 + 64 ang 18 16 13 0 82.88085343 -0.00884609 + 65 ang 17 16 1 0 94.91321183 -0.06835169 + 66 ang 17 16 8 0 94.79842600 -0.06863001 + 67 ang 17 16 2 0 74.55138706 -0.04396925 + 68 ang 17 16 14 0 90.72353275 -0.06197751 + 69 ang 17 16 13 0 88.27734537 -0.04985496 + 70 ang 1 16 14 0 6.94079827 0.01295923 + 71 ang 1 16 13 0 18.01890089 -0.02938810 + 72 ang 8 16 2 0 45.89011445 -0.04507884 + 73 ang 8 16 14 0 23.14981842 -0.03584967 + 74 ang 8 16 13 0 45.55740993 -0.05229369 + 75 ang 2 16 14 0 24.61177199 -0.01349530 + 76 ang 2 16 13 0 14.16205238 -0.01207376 + 77 dih 8 1 2 3 187.63946745 -0.11421358 + 78 dih 8 1 2 11 10.04637577 -0.11541314 + 79 dih 8 1 2 14 -63.16433818 -0.08577617 + 80 dih 8 1 2 16 104.92538774 -0.12320127 + 81 dih 10 1 2 3 -8.49844529 0.08363828 + 82 dih 10 1 2 11 173.90846303 0.08243872 + 83 dih 10 1 2 14 100.69774908 0.11207568 + 84 dih 10 1 2 16 268.78747500 0.07465059 + 85 dih 16 1 2 3 82.71407971 0.00898769 + 86 dih 16 1 2 11 265.12098803 0.00778813 + 87 dih 16 1 2 14 191.91027408 0.03742510 + 88 dih 1 2 3 4 5.44554956 -0.01099042 + 89 dih 1 2 3 12 186.55451758 0.01103111 + 90 dih 11 2 3 4 183.16609276 -0.00967269 + 91 dih 11 2 3 12 4.27506078 0.01234884 + 92 dih 14 2 3 4 266.84069361 0.00377090 + 93 dih 14 2 3 12 87.94966163 0.02579243 + 94 dih 16 2 3 4 58.02522847 0.04970401 + 95 dih 16 2 3 12 239.13419649 0.07172553 + 96 dih 2 3 4 6 49.56169449 0.00787023 + 97 dih 2 3 4 5 170.98158836 0.00806747 + 98 dih 2 3 4 7 -69.36251108 0.00663184 + 99 dih 12 3 4 6 228.50503906 -0.01320217 + 100 dih 12 3 4 5 -10.07506707 -0.01300493 + 101 dih 12 3 4 7 109.58083350 -0.01444056 + 102 dih 2 1 8 16 248.52765801 0.10045000 + 103 dih 10 1 8 16 83.74454522 -0.08729880 + 104 dih 16 13 14 2 12.24670200 -0.00201254 + 105 dih 2 1 16 15 152.34051558 -0.04041867 + 106 dih 2 1 16 18 272.96304522 -0.03612475 + 107 dih 2 1 16 17 32.54262291 -0.03258581 + 108 dih 2 1 16 8 123.53999970 -0.02150372 + 109 dih 2 1 16 14 85.58254818 0.05886083 + 110 dih 2 1 16 13 -36.24601215 -0.01406224 + 111 dih 8 1 16 15 28.80051588 -0.01891495 + 112 dih 8 1 16 18 149.42304553 -0.01462103 + 113 dih 8 1 16 17 269.00262321 -0.01108209 + 114 dih 8 1 16 2 236.46000030 0.02150372 + 115 dih 8 1 16 14 -37.95745152 0.08036456 + 116 dih 8 1 16 13 200.21398815 0.00744148 + 117 dih 10 1 16 15 273.31824268 -0.03728823 + 118 dih 10 1 16 18 33.94077233 -0.03299431 + 119 dih 10 1 16 17 153.52035001 -0.02945537 + 120 dih 10 1 16 8 244.51772680 -0.01837328 + 121 dih 10 1 16 2 120.97772711 0.00313044 + 122 dih 10 1 16 14 206.56027528 0.06199128 + 123 dih 10 1 16 13 84.73171495 -0.01093180 + 124 dih 1 8 16 15 210.26694116 -0.02051907 + 125 dih 1 8 16 18 -35.13488391 0.00322012 + 126 dih 1 8 16 17 91.45327892 -0.04605287 + 127 dih 1 8 16 2 28.43281392 0.00150026 + 128 dih 1 8 16 14 10.89817682 0.04891210 + 129 dih 1 8 16 13 8.60982857 -0.00122247 + 130 dih 9 8 16 15 29.54845249 -0.03213545 + 131 dih 9 8 16 18 144.14662742 -0.00839626 + 132 dih 9 8 16 17 270.73479025 -0.05766924 + 133 dih 9 8 16 1 179.28151133 -0.01161638 + 134 dih 9 8 16 2 207.71432525 -0.01011612 + 135 dih 9 8 16 14 190.17968815 0.03729572 + 136 dih 9 8 16 13 187.89133990 -0.01283885 + 137 dih 1 2 14 13 229.41392341 0.06779930 + 138 dih 1 2 14 16 12.76542529 0.08042980 + 139 dih 3 2 14 13 -3.48101078 0.05229679 + 140 dih 3 2 14 16 139.87049111 0.06492729 + 141 dih 11 2 14 13 107.69645656 0.04149612 + 142 dih 11 2 14 16 251.04795845 0.05412663 + 143 dih 16 2 14 13 216.64849811 -0.01263051 + 144 dih 1 2 16 15 -31.37326418 -0.02238353 + 145 dih 1 2 16 18 94.45915594 -0.04953344 + 146 dih 1 2 16 17 213.78238885 -0.03497013 + 147 dih 1 2 16 8 -33.33938609 -0.01100617 + 148 dih 1 2 16 14 -16.81614670 -0.08116826 + 149 dih 1 2 16 13 48.37625351 -0.04404679 + 150 dih 3 2 16 15 205.63460842 -0.02389185 + 151 dih 3 2 16 18 -28.53297146 -0.05104176 + 152 dih 3 2 16 17 90.79026146 -0.03647846 + 153 dih 3 2 16 1 237.00787260 -0.00150832 + 154 dih 3 2 16 8 203.66848651 -0.01251450 + 155 dih 3 2 16 14 220.19172590 -0.08267658 + 156 dih 3 2 16 13 -74.61587389 -0.04555511 + 157 dih 11 2 16 15 79.63195189 0.01539914 + 158 dih 11 2 16 18 205.46437201 -0.01175077 + 159 dih 11 2 16 17 -35.21239507 0.00281254 + 160 dih 11 2 16 1 111.00521608 0.03778267 + 161 dih 11 2 16 8 77.66582998 0.02677650 + 162 dih 11 2 16 14 94.18906937 -0.04338559 + 163 dih 11 2 16 13 159.38146959 -0.00626412 + 164 dih 14 2 16 15 -14.55711748 0.05878473 + 165 dih 14 2 16 18 111.27530264 0.03163482 + 166 dih 14 2 16 17 230.59853556 0.04619812 + 167 dih 14 2 16 1 16.81614670 0.08116826 + 168 dih 14 2 16 8 -16.52323939 0.07016209 + 169 dih 14 2 16 13 65.19240021 0.03712147 + 170 dih 13 14 16 15 202.68177257 0.02812921 + 171 dih 13 14 16 18 -36.00719236 0.02285384 + 172 dih 13 14 16 17 83.72314019 0.01944920 + 173 dih 13 14 16 1 -43.50980968 0.12100184 + 174 dih 13 14 16 8 184.28270439 0.09001555 + 175 dih 13 14 16 2 35.57621386 -0.01738095 + 176 dih 2 14 16 15 167.10555871 0.04551017 + 177 dih 2 14 16 18 288.41659379 0.04023479 + 178 dih 2 14 16 17 48.14692634 0.03683016 + 179 dih 2 14 16 1 280.91397646 0.13838279 + 180 dih 2 14 16 8 148.70649054 0.10739651 + 181 dih 2 14 16 13 -35.57621386 0.01738095 + 182 dih 14 13 16 15 24.96815373 0.02482085 + 183 dih 14 13 16 18 144.46254974 0.01931973 + 184 dih 14 13 16 17 263.92019895 0.03924713 + 185 dih 14 13 16 1 15.60253285 0.04698939 + 186 dih 14 13 16 8 2.35673346 0.04055248 + 187 dih 14 13 16 2 -82.01778674 0.02304179 + +---------------------------------------------------------------------- +Geometry Convergence after Step 109 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48653907 Hartree +energy change -0.00006082 0.00018000 T +constrained gradient max 0.00290119 0.00100000 F +constrained gradient rms 0.00077894 0.00066667 F +gradient max 0.00290119 +gradient rms 0.00077894 +cart. step max 0.02353278 0.01000000 F +cart. step rms 0.00908315 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.53509856 -0.76632543 0.10029895 + 2 C 1.47106559 -0.98821869 0.92804774 + 3 C 0.93629472 -0.05769208 1.91897557 + 4 C 1.53095493 1.39855200 1.99812461 + 5 F 0.80559913 2.18429345 2.81333470 + 6 F 1.59071559 2.00217856 0.76901377 + 7 F 2.81859512 1.35229057 2.48797229 + 8 C 2.87457990 -1.70119854 -0.92128008 + 9 N 3.13780073 -2.44789603 -1.77443080 + 10 H 3.01205912 0.20613392 0.02868678 + 11 H 0.96181804 -1.94884968 0.91138430 + 12 O 0.05666879 -0.36607013 2.71154539 + 13 I -1.87637231 0.93505428 -0.43268009 + 14 I -0.63627778 -0.73910181 -2.20118125 + 15 H 5.27206715 -1.57590839 0.66357800 + 16 C 4.63832663 -1.30722814 1.50086303 + 17 H 4.15889232 -2.09478935 2.06996524 + 18 H 4.70101435 -0.31358627 1.92722441 + +Total System Charge 0.00000 + + *** GOStep110 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001239 -0.000435 0.002076 + 2 C 0.002044 -0.000581 -0.002898 + 3 C 0.000268 0.000437 -0.000792 + 4 C 0.000064 0.000009 -0.000096 + 5 F -0.000031 0.000026 0.000014 + 6 F 0.000023 -0.000036 -0.000035 + 7 F 0.000084 -0.000045 -0.000019 + 8 C -0.001054 -0.000763 -0.001820 + 9 N -0.000164 0.000328 0.000375 + 10 H -0.000139 0.000083 0.000060 + 11 H 0.000136 -0.000084 -0.000097 + 12 O -0.000389 0.000047 0.000183 + 13 I -0.000241 0.000230 0.000393 + 14 I 0.000105 0.000019 0.000631 + 15 H -0.000087 -0.000190 -0.000005 + 16 C 0.000583 0.000727 0.002024 + 17 H 0.000016 0.000121 0.000170 + 18 H 0.000020 0.000106 -0.000165 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.35334E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.39345E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35334 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36622503 0.03146875 + 2 bnd 2 3 0 0 1.46075242 -0.01160654 + 3 bnd 3 4 0 0 1.57497053 -0.00230124 + 4 bnd 4 6 0 0 1.37063847 0.00159099 + 5 bnd 4 5 0 0 1.34465540 -0.00058628 + 6 bnd 4 7 0 0 1.37844410 0.00442316 + 7 bnd 1 8 0 0 1.42578365 0.00372630 + 8 bnd 8 9 0 0 1.16391945 -0.00055339 + 9 bnd 1 10 0 0 1.08549383 -0.00097553 + 10 bnd 2 11 0 0 1.08739258 -0.00033781 + 11 bnd 3 12 0 0 1.22352185 0.00664217 + 12 bnd 13 14 0 0 2.73280614 0.00134597 + 13 bnd 15 16 0 0 1.08391067 0.00100786 + 14 bnd 16 18 0 0 1.08306876 -0.00031904 + 15 bnd 16 17 0 0 1.08350692 0.00062773 + 16 bnd 1 16 0 0 2.58412922 -0.49315427 + 17 bnd 8 16 0 0 3.02205104 -0.23093943 + 18 bnd 2 14 0 0 3.78087680 -0.03870848 + 19 bnd 2 16 0 0 3.23441291 -0.33797945 + 20 bnd 14 16 0 0 6.46910745 -0.37633522 + 21 bnd 13 16 0 0 7.15595708 -0.27038235 + 22 ang 2 1 8 0 120.86709373 -0.01434706 + 23 ang 2 1 10 0 121.84866103 -0.01325283 + 24 ang 2 1 16 0 105.75413213 0.04745687 + 25 ang 8 1 10 0 115.81855430 -0.00233325 + 26 ang 8 1 16 0 93.28466329 0.08474541 + 27 ang 10 1 16 0 82.27908468 0.04568679 + 28 ang 1 2 3 0 126.34579197 0.01235374 + 29 ang 1 2 11 0 119.92917765 -0.01275851 + 30 ang 1 2 14 0 85.52306050 0.04386001 + 31 ang 1 2 16 0 50.25848228 -0.07006222 + 32 ang 3 2 11 0 113.68486544 0.00026173 + 33 ang 3 2 14 0 108.38664463 -0.04855786 + 34 ang 3 2 16 0 107.52860569 0.03662654 + 35 ang 11 2 14 0 77.55500622 0.00267514 + 36 ang 11 2 16 0 111.97355153 0.02350140 + 37 ang 14 2 16 0 134.33657393 -0.00935679 + 38 ang 2 3 4 0 119.00354542 -0.00164343 + 39 ang 2 3 12 0 122.82475822 0.00309585 + 40 ang 4 3 12 0 118.15988190 -0.00104049 + 41 ang 3 4 6 0 112.24677177 0.00099769 + 42 ang 3 4 5 0 111.53607826 0.00217292 + 43 ang 3 4 7 0 109.84792721 0.00334774 + 44 ang 6 4 5 0 108.04927767 -0.00174413 + 45 ang 6 4 7 0 107.02091311 -0.00294800 + 46 ang 5 4 7 0 107.94296921 -0.00220902 + 47 ang 1 8 16 0 58.61491944 -0.10763597 + 48 ang 9 8 16 0 122.62493970 0.10850926 + 49 ang 14 13 16 0 64.51852594 -0.02420573 + 50 ang 13 14 2 0 75.97688181 0.02018279 + 51 ang 13 14 16 0 93.06436687 0.01788020 + 52 ang 15 16 18 0 119.84543906 -0.01207907 + 53 ang 15 16 17 0 118.96448357 -0.00429774 + 54 ang 15 16 1 0 96.26290326 0.02769141 + 55 ang 15 16 8 0 71.92840309 0.00416740 + 56 ang 15 16 2 0 117.39904907 0.05340000 + 57 ang 15 16 14 0 93.23512454 0.04917354 + 58 ang 15 16 13 0 113.65550742 0.05717122 + 59 ang 18 16 17 0 119.05779864 -0.01292211 + 60 ang 18 16 1 0 93.92398574 0.02186417 + 61 ang 18 16 8 0 117.96266992 0.04023772 + 62 ang 18 16 2 0 92.05789343 0.01439746 + 63 ang 18 16 14 0 101.06370695 0.00859865 + 64 ang 18 16 13 0 82.62214433 0.00813273 + 65 ang 17 16 1 0 94.39776521 0.06992224 + 66 ang 17 16 8 0 93.89755018 0.06513896 + 67 ang 17 16 2 0 74.41982802 0.04721404 + 68 ang 17 16 14 0 90.20803033 0.06156392 + 69 ang 17 16 13 0 88.10013124 0.05107064 + 70 ang 1 16 14 0 7.17928415 -0.01055301 + 71 ang 1 16 13 0 17.63601446 0.02885046 + 72 ang 8 16 2 0 45.52525464 0.04293666 + 73 ang 8 16 14 0 22.61991362 0.03419611 + 74 ang 8 16 13 0 45.00543987 0.05093229 + 75 ang 2 16 14 0 24.71006993 0.01252023 + 76 ang 2 16 13 0 14.01207516 0.00732126 + 77 dih 8 1 2 3 186.55822300 0.11945588 + 78 dih 8 1 2 11 9.01548782 0.12575318 + 79 dih 8 1 2 14 -63.85695420 0.09679697 + 80 dih 8 1 2 16 103.76702044 0.12944530 + 81 dih 10 1 2 3 -7.83407343 -0.09167396 + 82 dih 10 1 2 11 174.62319139 -0.08537667 + 83 dih 10 1 2 14 101.75074938 -0.11433288 + 84 dih 10 1 2 16 269.37472402 -0.08168454 + 85 dih 16 1 2 3 82.79120256 -0.00998942 + 86 dih 16 1 2 11 265.24846738 -0.00369212 + 87 dih 16 1 2 14 192.37602536 -0.03264833 + 88 dih 1 2 3 4 5.55337051 0.01735670 + 89 dih 1 2 3 12 186.82774351 -0.00274005 + 90 dih 11 2 3 4 183.22799891 0.01119039 + 91 dih 11 2 3 12 4.50237190 -0.00890637 + 92 dih 14 2 3 4 267.36349841 -0.00541059 + 93 dih 14 2 3 12 88.63787140 -0.02550734 + 94 dih 16 2 3 4 58.68397636 -0.04683750 + 95 dih 16 2 3 12 239.95834936 -0.06693425 + 96 dih 2 3 4 6 49.35182414 -0.00977612 + 97 dih 2 3 4 5 170.77146962 -0.00977720 + 98 dih 2 3 4 7 -69.58782289 -0.00891906 + 99 dih 12 3 4 6 228.13716051 0.00948269 + 100 dih 12 3 4 5 -10.44319401 0.00948162 + 101 dih 12 3 4 7 109.19751348 0.01033975 + 102 dih 2 1 8 16 249.44318355 -0.10683025 + 103 dih 10 1 8 16 83.00834865 0.09343186 + 104 dih 16 13 14 2 12.22952682 -0.00200246 + 105 dih 2 1 16 15 153.14149996 0.04997905 + 106 dih 2 1 16 18 273.76232753 0.04522274 + 107 dih 2 1 16 17 33.33623497 0.04159174 + 108 dih 2 1 16 8 123.37665226 0.01873890 + 109 dih 2 1 16 14 87.78608818 -0.05318968 + 110 dih 2 1 16 13 -36.07473952 0.02650303 + 111 dih 8 1 16 15 29.76484770 0.03124015 + 112 dih 8 1 16 18 150.38567527 0.02648384 + 113 dih 8 1 16 17 269.95958271 0.02285284 + 114 dih 8 1 16 2 236.62334774 -0.01873890 + 115 dih 8 1 16 14 -35.59056408 -0.07192858 + 116 dih 8 1 16 13 200.54860822 0.00776413 + 117 dih 10 1 16 15 274.14174135 0.04908722 + 118 dih 10 1 16 18 34.76256892 0.04433091 + 119 dih 10 1 16 17 154.33647636 0.04069991 + 120 dih 10 1 16 8 244.37689365 0.01784707 + 121 dih 10 1 16 2 121.00024139 -0.00089183 + 122 dih 10 1 16 14 208.78632957 -0.05408151 + 123 dih 10 1 16 13 84.92550187 0.02561120 + 124 dih 1 8 16 15 211.27091388 0.03376185 + 125 dih 1 8 16 18 -33.92896816 0.00879759 + 126 dih 1 8 16 17 92.03899168 0.05787552 + 127 dih 1 8 16 2 28.40916261 -0.00152050 + 128 dih 1 8 16 14 10.90070330 -0.04325691 + 129 dih 1 8 16 13 8.64877460 0.00733564 + 130 dih 9 8 16 15 30.45173149 0.04241627 + 131 dih 9 8 16 18 145.25184944 0.01745200 + 132 dih 9 8 16 17 271.21980928 0.06652994 + 133 dih 9 8 16 1 179.18081760 0.00865441 + 134 dih 9 8 16 2 207.58998021 0.00713392 + 135 dih 9 8 16 14 190.08152090 -0.03460249 + 136 dih 9 8 16 13 187.82959220 0.01599005 + 137 dih 1 2 14 13 229.58514039 -0.07419266 + 138 dih 1 2 14 16 13.32150456 -0.07291064 + 139 dih 3 2 14 13 -3.51444801 -0.06064685 + 140 dih 3 2 14 16 140.22191615 -0.05936483 + 141 dih 11 2 14 13 107.59473603 -0.04699726 + 142 dih 11 2 14 16 251.33110020 -0.04571524 + 143 dih 16 2 14 13 216.26363584 -0.00128202 + 144 dih 1 2 16 15 -30.38682162 0.03205876 + 145 dih 1 2 16 18 95.03056573 0.05722457 + 146 dih 1 2 16 17 214.66901116 0.04460924 + 147 dih 1 2 16 8 -33.45133555 0.00849877 + 148 dih 1 2 16 14 -17.38192924 0.07067420 + 149 dih 1 2 16 13 47.46007883 0.04632349 + 150 dih 3 2 16 15 206.54261563 0.03754900 + 151 dih 3 2 16 18 -28.03999702 0.06271481 + 152 dih 3 2 16 17 91.59844841 0.05009947 + 153 dih 3 2 16 1 236.92943725 0.00549024 + 154 dih 3 2 16 8 203.47810170 0.01398901 + 155 dih 3 2 16 14 219.54750802 0.07616444 + 156 dih 3 2 16 13 -75.61048392 0.05181373 + 157 dih 11 2 16 15 80.97190022 -0.00348438 + 158 dih 11 2 16 18 206.38928757 0.02168143 + 159 dih 11 2 16 17 -33.97226700 0.00906610 + 160 dih 11 2 16 1 111.35872184 -0.03554314 + 161 dih 11 2 16 8 77.90738629 -0.02704437 + 162 dih 11 2 16 14 93.97679260 0.03513106 + 163 dih 11 2 16 13 158.81880067 0.01078035 + 164 dih 14 2 16 15 -13.00489239 -0.03861544 + 165 dih 14 2 16 18 112.41249496 -0.01344963 + 166 dih 14 2 16 17 232.05094039 -0.02606496 + 167 dih 14 2 16 1 17.38192924 -0.07067420 + 168 dih 14 2 16 8 -16.06940631 -0.06217543 + 169 dih 14 2 16 13 64.84200807 -0.02435071 + 170 dih 13 14 16 15 203.53494163 -0.02322403 + 171 dih 13 14 16 18 -35.20333164 -0.01809325 + 172 dih 13 14 16 17 84.50616883 -0.01487047 + 173 dih 13 14 16 1 -41.27884029 -0.11981795 + 174 dih 13 14 16 8 184.17863514 -0.09201816 + 175 dih 13 14 16 2 35.07830366 0.00279090 + 176 dih 2 14 16 15 168.45663797 -0.02601493 + 177 dih 2 14 16 18 289.71836470 -0.02088415 + 178 dih 2 14 16 17 49.42786517 -0.01766137 + 179 dih 2 14 16 1 283.64285605 -0.12260885 + 180 dih 2 14 16 8 149.10033148 -0.09480906 + 181 dih 2 14 16 13 -35.07830366 -0.00279090 + 182 dih 14 13 16 15 25.80078787 -0.01957190 + 183 dih 14 13 16 18 145.21568384 -0.01476283 + 184 dih 14 13 16 17 264.84000117 -0.03476876 + 185 dih 14 13 16 1 15.79139991 -0.03871091 + 186 dih 14 13 16 8 2.27124739 -0.04245542 + 187 dih 14 13 16 2 -82.83957344 -0.02413589 + +---------------------------------------------------------------------- +Geometry Convergence after Step 110 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48655288 Hartree +energy change -0.00001381 0.00018000 T +constrained gradient max 0.00290734 0.00100000 F +constrained gradient rms 0.00075938 0.00066667 F +gradient max 0.00290734 +gradient rms 0.00075938 +cart. step max 0.02365347 0.01000000 F +cart. step rms 0.00917717 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.52243396 -0.76498371 0.09343693 + 2 C 1.46435429 -0.98590951 0.93349459 + 3 C 0.93672414 -0.05528898 1.92880793 + 4 C 1.52805390 1.40286179 2.00095598 + 5 F 0.80357043 2.18936912 2.81627023 + 6 F 1.58211945 2.00311219 0.77003310 + 7 F 2.81737907 1.36089475 2.48633314 + 8 C 2.86745017 -1.70508110 -0.91981916 + 9 N 3.13625921 -2.45754065 -1.76665409 + 10 H 3.00377740 0.20533491 0.02125750 + 11 H 0.95455848 -1.94638568 0.92321159 + 12 O 0.06639203 -0.36591732 2.73004137 + 13 I -1.85783346 0.92780184 -0.44046044 + 14 I -0.62550731 -0.73297463 -2.22483472 + 15 H 5.28209023 -1.55655690 0.65709418 + 16 C 4.64509029 -1.31077897 1.49888921 + 17 H 4.17006781 -2.11325459 2.05062417 + 18 H 4.69192047 -0.32306432 1.94076103 + +Total System Charge 0.00000 + + *** GOStep111 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002930 -0.000222 -0.003165 + 2 C -0.002003 -0.001110 0.001405 + 3 C -0.000502 -0.000096 0.000258 + 4 C -0.000027 0.000053 -0.000010 + 5 F 0.000015 0.000024 -0.000090 + 6 F -0.000053 0.000046 -0.000023 + 7 F 0.000032 0.000022 -0.000039 + 8 C -0.000531 0.000703 -0.000470 + 9 N 0.000014 -0.000519 -0.000457 + 10 H 0.000167 -0.000103 0.000004 + 11 H -0.000183 0.000084 0.000124 + 12 O 0.000079 0.000182 -0.000297 + 13 I -0.000019 0.000035 0.000092 + 14 I -0.000091 0.000246 0.000886 + 15 H -0.000087 -0.000151 -0.000016 + 16 C 0.000194 0.000629 0.001700 + 17 H 0.000035 0.000088 0.000251 + 18 H 0.000033 0.000089 -0.000154 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34697E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.51701E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34697 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36895496 -0.03656706 + 2 bnd 2 3 0 0 1.46119704 0.01145380 + 3 bnd 3 4 0 0 1.57514441 0.00237282 + 4 bnd 4 6 0 0 1.37054542 -0.00155334 + 5 bnd 4 5 0 0 1.34469603 0.00064486 + 6 bnd 4 7 0 0 1.37830026 -0.00437726 + 7 bnd 1 8 0 0 1.42460773 -0.00222363 + 8 bnd 8 9 0 0 1.16429510 -0.00073736 + 9 bnd 1 10 0 0 1.08555037 0.00101424 + 10 bnd 2 11 0 0 1.08743366 0.00035693 + 11 bnd 3 12 0 0 1.22308748 -0.00623835 + 12 bnd 13 14 0 0 2.73144609 -0.00419360 + 13 bnd 15 16 0 0 1.08387941 -0.00105244 + 14 bnd 16 18 0 0 1.08306233 0.00024190 + 15 bnd 16 17 0 0 1.08352431 -0.00074142 + 16 bnd 1 16 0 0 2.60362410 0.48233727 + 17 bnd 8 16 0 0 3.02747894 0.22086202 + 18 bnd 2 14 0 0 3.79559502 0.06806062 + 19 bnd 2 16 0 0 3.24688970 0.33119870 + 20 bnd 14 16 0 0 6.47913395 0.37971685 + 21 bnd 13 16 0 0 7.14565171 0.25748162 + 22 ang 2 1 8 0 121.14120943 0.01122370 + 23 ang 2 1 10 0 121.85490970 0.01440764 + 24 ang 2 1 16 0 105.36984701 -0.04431071 + 25 ang 8 1 10 0 115.79624630 0.00321098 + 26 ang 8 1 16 0 92.76042022 -0.08524671 + 27 ang 10 1 16 0 82.05459968 -0.04158674 + 28 ang 1 2 3 0 126.46314823 -0.01559527 + 29 ang 1 2 11 0 119.93941561 0.01331964 + 30 ang 1 2 14 0 84.50217017 -0.04837046 + 31 ang 1 2 16 0 50.64241244 0.06767405 + 32 ang 3 2 11 0 113.55882562 0.00232328 + 33 ang 3 2 14 0 108.99813607 0.05765012 + 34 ang 3 2 16 0 107.38841686 -0.03659563 + 35 ang 11 2 14 0 78.04547914 -0.00280735 + 36 ang 11 2 16 0 111.87155924 -0.02585051 + 37 ang 14 2 16 0 133.70527603 0.00020475 + 38 ang 2 3 4 0 119.02719932 0.00204638 + 39 ang 2 3 12 0 122.78051445 -0.00258389 + 40 ang 4 3 12 0 118.17979282 0.00008520 + 41 ang 3 4 6 0 112.27834029 -0.00070005 + 42 ang 3 4 5 0 111.52844303 -0.00230955 + 43 ang 3 4 7 0 109.82338450 -0.00318950 + 44 ang 6 4 5 0 108.03756681 0.00178237 + 45 ang 6 4 7 0 107.02054127 0.00290395 + 46 ang 5 4 7 0 107.95569235 0.00187656 + 47 ang 1 8 16 0 59.20443460 0.10691365 + 48 ang 9 8 16 0 121.98459407 -0.10894312 + 49 ang 14 13 16 0 64.92764412 0.02714882 + 50 ang 13 14 2 0 75.24653758 -0.03054276 + 51 ang 13 14 16 0 92.62390066 -0.02113797 + 52 ang 15 16 18 0 119.88389434 0.01177412 + 53 ang 15 16 17 0 119.02460932 0.00498476 + 54 ang 15 16 1 0 96.16728200 -0.02575998 + 55 ang 15 16 8 0 72.24592393 -0.00405418 + 56 ang 15 16 2 0 117.59227549 -0.04280648 + 57 ang 15 16 14 0 92.97741176 -0.04930000 + 58 ang 15 16 13 0 113.27190209 -0.05788775 + 59 ang 18 16 17 0 119.11898631 0.01258679 + 60 ang 18 16 1 0 93.68717938 -0.02467838 + 61 ang 18 16 8 0 118.04139436 -0.03020253 + 62 ang 18 16 2 0 91.26946159 -0.02627073 + 63 ang 18 16 14 0 100.85498073 -0.01028393 + 64 ang 18 16 13 0 82.20542549 -0.01228093 + 65 ang 17 16 1 0 94.16952577 -0.06924101 + 66 ang 17 16 8 0 93.03443932 -0.07532590 + 67 ang 17 16 2 0 74.53200297 -0.04583597 + 68 ang 17 16 14 0 90.11858770 -0.05979650 + 69 ang 17 16 13 0 88.35233463 -0.04623758 + 70 ang 1 16 14 0 7.19088653 0.01139352 + 71 ang 1 16 13 0 17.42375947 -0.03241267 + 72 ang 8 16 2 0 45.46917678 -0.04314486 + 73 ang 8 16 14 0 22.30306899 -0.04026044 + 74 ang 8 16 13 0 44.73404032 -0.05411850 + 75 ang 2 16 14 0 25.05512835 -0.00686658 + 76 ang 2 16 13 0 14.04221678 -0.01263058 + 77 dih 8 1 2 3 185.76097128 -0.11825080 + 78 dih 8 1 2 11 8.17332410 -0.12041135 + 79 dih 8 1 2 14 -64.63478530 -0.08868962 + 80 dih 8 1 2 16 102.97014067 -0.12915443 + 81 dih 10 1 2 3 -7.32497720 0.08527489 + 82 dih 10 1 2 11 175.08737562 0.08311434 + 83 dih 10 1 2 14 102.27926622 0.11483607 + 84 dih 10 1 2 16 269.88419220 0.07437126 + 85 dih 16 1 2 3 82.79083060 0.01090363 + 86 dih 16 1 2 11 265.20318343 0.00874308 + 87 dih 16 1 2 14 192.39507402 0.04046481 + 88 dih 1 2 3 4 5.63426416 -0.01249958 + 89 dih 1 2 3 12 186.94444495 0.00958222 + 90 dih 11 2 3 4 183.35382242 -0.01026780 + 91 dih 11 2 3 12 4.66400322 0.01181401 + 92 dih 14 2 3 4 268.25550707 0.01007756 + 93 dih 14 2 3 12 89.56568786 0.03215936 + 94 dih 16 2 3 4 59.13118966 0.04897664 + 95 dih 16 2 3 12 240.44137045 0.07105844 + 96 dih 2 3 4 6 48.98104598 0.00754705 + 97 dih 2 3 4 5 170.40252200 0.00771098 + 98 dih 2 3 4 7 -69.96191681 0.00645293 + 99 dih 12 3 4 6 227.73139847 -0.01358836 + 100 dih 12 3 4 5 -10.84712551 -0.01342443 + 101 dih 12 3 4 7 108.78843568 -0.01468248 + 102 dih 2 1 8 16 250.17387739 0.10396324 + 103 dih 10 1 8 16 82.50713079 -0.08917709 + 104 dih 16 13 14 2 12.33069248 0.00023922 + 105 dih 2 1 16 15 154.56894119 -0.02431753 + 106 dih 2 1 16 18 275.17599524 -0.02004325 + 107 dih 2 1 16 17 34.75519855 -0.01692388 + 108 dih 2 1 16 8 123.38124995 -0.02169265 + 109 dih 2 1 16 14 90.61437618 0.08871079 + 110 dih 2 1 16 13 -36.06291709 -0.00985223 + 111 dih 8 1 16 15 31.18769125 -0.00262487 + 112 dih 8 1 16 18 151.79474530 0.00164940 + 113 dih 8 1 16 17 271.37394860 0.00476877 + 114 dih 8 1 16 2 236.61875005 0.02169265 + 115 dih 8 1 16 14 -32.76687376 0.11040345 + 116 dih 8 1 16 13 200.55583296 0.01184042 + 117 dih 10 1 16 15 275.51871213 -0.02110682 + 118 dih 10 1 16 18 36.12576618 -0.01683254 + 119 dih 10 1 16 17 155.70496949 -0.01371317 + 120 dih 10 1 16 8 244.33102088 -0.01848194 + 121 dih 10 1 16 2 120.94977094 0.00321071 + 122 dih 10 1 16 14 211.56414712 0.09192151 + 123 dih 10 1 16 13 84.88685384 -0.00664152 + 124 dih 1 8 16 15 212.72397549 -0.00300896 + 125 dih 1 8 16 18 -32.30226566 0.01855186 + 126 dih 1 8 16 17 93.17347504 -0.03101413 + 127 dih 1 8 16 2 28.43778350 0.00168275 + 128 dih 1 8 16 14 10.28331281 0.04456521 + 129 dih 1 8 16 13 8.59115982 -0.00022924 + 130 dih 9 8 16 15 31.92580290 -0.01448820 + 131 dih 9 8 16 18 146.89956175 0.00707262 + 132 dih 9 8 16 17 272.37530245 -0.04249337 + 133 dih 9 8 16 1 179.20182740 -0.01147924 + 134 dih 9 8 16 2 207.63961091 -0.00979649 + 135 dih 9 8 16 14 189.48514022 0.03308597 + 136 dih 9 8 16 13 187.79298722 -0.01170848 + 137 dih 1 2 14 13 229.34973031 0.05827002 + 138 dih 1 2 14 16 13.27274718 0.07803238 + 139 dih 3 2 14 13 -3.90136054 0.04247262 + 140 dih 3 2 14 16 140.02165634 0.06223498 + 141 dih 11 2 14 13 107.14917829 0.02907669 + 142 dih 11 2 14 16 251.07219516 0.04883905 + 143 dih 16 2 14 13 216.07698312 -0.01976236 + 144 dih 1 2 16 15 -28.79834193 -0.00767872 + 145 dih 1 2 16 18 96.22446920 -0.03411726 + 146 dih 1 2 16 17 216.15204198 -0.01822603 + 147 dih 1 2 16 8 -33.40491475 -0.01150603 + 148 dih 1 2 16 14 -17.19133275 -0.07878225 + 149 dih 1 2 16 13 46.59193262 -0.05746781 + 150 dih 3 2 16 15 207.93118109 -0.00916449 + 151 dih 3 2 16 18 -27.04600778 -0.03560303 + 152 dih 3 2 16 17 92.88156499 -0.01971179 + 153 dih 3 2 16 1 236.72952302 -0.00148576 + 154 dih 3 2 16 8 203.32460827 -0.01299180 + 155 dih 3 2 16 14 219.53819027 -0.08026801 + 156 dih 3 2 16 13 -76.67854436 -0.05895357 + 157 dih 11 2 16 15 82.68965856 0.03018933 + 158 dih 11 2 16 18 207.71246969 0.00375079 + 159 dih 11 2 16 17 -32.35995754 0.01964202 + 160 dih 11 2 16 1 111.48800049 0.03786805 + 161 dih 11 2 16 8 78.08308574 0.02636202 + 162 dih 11 2 16 14 94.29666774 -0.04091420 + 163 dih 11 2 16 13 158.07993311 -0.01959976 + 164 dih 14 2 16 15 -11.60700918 0.07110352 + 165 dih 14 2 16 18 113.41580195 0.04466498 + 166 dih 14 2 16 17 233.34337472 0.06055622 + 167 dih 14 2 16 1 17.19133275 0.07878225 + 168 dih 14 2 16 8 -16.21358200 0.06727621 + 169 dih 14 2 16 13 63.78326537 0.02131444 + 170 dih 13 14 16 15 204.46838562 0.03328041 + 171 dih 13 14 16 18 -34.33469906 0.02745619 + 172 dih 13 14 16 17 85.39366800 0.02424597 + 173 dih 13 14 16 1 -38.96997132 0.13989690 + 174 dih 13 14 16 8 183.12000725 0.07526167 + 175 dih 13 14 16 2 34.75403438 -0.02540599 + 176 dih 2 14 16 15 169.71435124 0.05868640 + 177 dih 2 14 16 18 290.91126656 0.05286218 + 178 dih 2 14 16 17 50.63963362 0.04965196 + 179 dih 2 14 16 1 286.27599430 0.16530289 + 180 dih 2 14 16 8 148.36597287 0.10066766 + 181 dih 2 14 16 13 -34.75403438 0.02540599 + 182 dih 14 13 16 15 26.76071628 0.03038664 + 183 dih 14 13 16 18 146.00643348 0.02309184 + 184 dih 14 13 16 17 265.69620700 0.04309230 + 185 dih 14 13 16 1 15.24272428 0.03965215 + 186 dih 14 13 16 8 1.68175202 0.02962157 + 187 dih 14 13 16 2 -84.24184535 -0.00141559 + +---------------------------------------------------------------------- +Geometry Convergence after Step 111 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48660679 Hartree +energy change -0.00005392 0.00018000 T +constrained gradient max 0.00317215 0.00100000 F +constrained gradient rms 0.00077235 0.00066667 F +gradient max 0.00317215 +gradient rms 0.00077235 +cart. step max 0.03046083 0.01000000 F +cart. step rms 0.01020890 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.53815083 -0.77089645 0.10610480 + 2 C 1.47121456 -0.98648523 0.93816647 + 3 C 0.94104822 -0.05252982 1.92761281 + 4 C 1.53406252 1.40487843 1.99758428 + 5 F 0.80538908 2.19622384 2.80439227 + 6 F 1.59785346 2.00012541 0.76455070 + 7 F 2.82027266 1.36383916 2.49223234 + 8 C 2.86928698 -1.70758992 -0.91652765 + 9 N 3.12728966 -2.45647805 -1.76929088 + 10 H 3.01371822 0.20166474 0.02707146 + 11 H 0.95958462 -1.94594431 0.92609761 + 12 O 0.06514924 -0.35810922 2.72566603 + 13 I -1.86689439 0.90108422 -0.42337724 + 14 I -0.61339504 -0.72146513 -2.22930052 + 15 H 5.27389877 -1.53298645 0.65279124 + 16 C 4.62513915 -1.30803201 1.49150572 + 17 H 4.16567238 -2.12709529 2.03195629 + 18 H 4.66145964 -0.32856568 1.95220680 + +Total System Charge 0.00000 + + *** GOStep112 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001150 -0.000047 -0.000895 + 2 C -0.000929 -0.001138 -0.000623 + 3 C -0.000131 0.000329 -0.000115 + 4 C -0.000021 -0.000097 -0.000059 + 5 F 0.000031 0.000082 -0.000080 + 6 F 0.000050 0.000077 0.000008 + 7 F 0.000039 0.000059 -0.000027 + 8 C -0.000919 -0.000528 -0.001979 + 9 N -0.000212 0.000373 0.000515 + 10 H 0.000089 -0.000020 0.000068 + 11 H -0.000060 0.000002 0.000051 + 12 O -0.000215 0.000103 -0.000117 + 13 I -0.000094 0.000061 0.000384 + 14 I -0.000104 0.000112 0.000515 + 15 H -0.000126 -0.000197 0.000055 + 16 C 0.001555 0.000566 0.002445 + 17 H -0.000035 0.000080 0.000114 + 18 H -0.000068 0.000181 -0.000261 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34682E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.54871E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34682 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37009421 -0.03658020 + 2 bnd 2 3 0 0 1.46025790 0.01135165 + 3 bnd 3 4 0 0 1.57499231 0.00257695 + 4 bnd 4 6 0 0 1.37067869 -0.00155691 + 5 bnd 4 5 0 0 1.34466787 0.00060474 + 6 bnd 4 7 0 0 1.37865784 -0.00434708 + 7 bnd 1 8 0 0 1.42577099 -0.00197696 + 8 bnd 8 9 0 0 1.16387453 -0.00237275 + 9 bnd 1 10 0 0 1.08548878 0.00107960 + 10 bnd 2 11 0 0 1.08741554 0.00042598 + 11 bnd 3 12 0 0 1.22371023 -0.00607054 + 12 bnd 13 14 0 0 2.73226754 -0.00387111 + 13 bnd 15 16 0 0 1.08394443 -0.00127570 + 14 bnd 16 18 0 0 1.08301384 0.00031915 + 15 bnd 16 17 0 0 1.08354104 -0.00078032 + 16 bnd 1 16 0 0 2.56190760 0.48091742 + 17 bnd 8 16 0 0 3.00687347 0.22722900 + 18 bnd 2 14 0 0 3.80114193 0.06832843 + 19 bnd 2 16 0 0 3.21820089 0.33375568 + 20 bnd 14 16 0 0 6.45218570 0.38293302 + 21 bnd 13 16 0 0 7.11993474 0.26760531 + 22 ang 2 1 8 0 120.86860896 0.00951088 + 23 ang 2 1 10 0 121.76074338 0.01473672 + 24 ang 2 1 16 0 105.84115185 -0.04239043 + 25 ang 8 1 10 0 115.76312261 0.00355440 + 26 ang 8 1 16 0 93.49301749 -0.08211259 + 27 ang 10 1 16 0 82.54924037 -0.04033250 + 28 ang 1 2 3 0 126.41195590 -0.01627016 + 29 ang 1 2 11 0 119.90023508 0.01338569 + 30 ang 1 2 14 0 84.83855127 -0.04635988 + 31 ang 1 2 16 0 49.98136423 0.06615619 + 32 ang 3 2 11 0 113.64203764 0.00291025 + 33 ang 3 2 14 0 108.71876837 0.05670933 + 34 ang 3 2 16 0 107.65062622 -0.03581930 + 35 ang 11 2 14 0 78.12589759 -0.00312038 + 36 ang 11 2 16 0 112.01528475 -0.02628027 + 37 ang 14 2 16 0 133.44882651 0.00047215 + 38 ang 2 3 4 0 119.02791541 0.00260352 + 39 ang 2 3 12 0 122.82325044 -0.00297236 + 40 ang 4 3 12 0 118.13830012 -0.00009312 + 41 ang 3 4 6 0 112.29703050 0.00023306 + 42 ang 3 4 5 0 111.54250433 -0.00183098 + 43 ang 3 4 7 0 109.85649410 -0.00281659 + 44 ang 6 4 5 0 108.02309682 0.00116762 + 45 ang 6 4 7 0 106.99377654 0.00223962 + 46 ang 5 4 7 0 107.92690663 0.00126346 + 47 ang 1 8 16 0 58.25893175 0.10428996 + 48 ang 9 8 16 0 122.87632861 -0.10703960 + 49 ang 14 13 16 0 64.86149717 0.02593526 + 50 ang 13 14 2 0 75.06218248 -0.03105297 + 51 ang 13 14 16 0 92.59685633 -0.01959204 + 52 ang 15 16 18 0 119.78636953 0.01198565 + 53 ang 15 16 17 0 118.87219594 0.00458303 + 54 ang 15 16 1 0 96.46817817 -0.02557542 + 55 ang 15 16 8 0 72.67827789 -0.00340091 + 56 ang 15 16 2 0 118.31105545 -0.04229001 + 57 ang 15 16 14 0 93.35920206 -0.04915204 + 58 ang 15 16 13 0 113.70488131 -0.05744981 + 59 ang 18 16 17 0 119.05738088 0.01309466 + 60 ang 18 16 1 0 93.88418640 -0.02683349 + 61 ang 18 16 8 0 118.71343242 -0.03154535 + 62 ang 18 16 2 0 90.89648556 -0.02894195 + 63 ang 18 16 14 0 100.97149098 -0.01221340 + 64 ang 18 16 13 0 82.20546457 -0.01219802 + 65 ang 17 16 1 0 94.74828081 -0.06855816 + 66 ang 17 16 8 0 92.94523135 -0.07588226 + 67 ang 17 16 2 0 75.26880058 -0.04475504 + 68 ang 17 16 14 0 90.69183085 -0.05935570 + 69 ang 17 16 13 0 88.97082815 -0.04798570 + 70 ang 1 16 14 0 7.11449126 0.01162740 + 71 ang 1 16 13 0 17.58451783 -0.03138767 + 72 ang 8 16 2 0 45.83686791 -0.04404158 + 73 ang 8 16 14 0 22.50424555 -0.04103229 + 74 ang 8 16 13 0 45.04080074 -0.05408948 + 75 ang 2 16 14 0 25.32155658 -0.00706526 + 76 ang 2 16 13 0 13.86975667 -0.01581661 + 77 dih 8 1 2 3 186.77057034 -0.11323943 + 78 dih 8 1 2 11 9.39489915 -0.11445105 + 79 dih 8 1 2 14 -63.73138159 -0.08351193 + 80 dih 8 1 2 16 104.08683282 -0.12469280 + 81 dih 10 1 2 3 -8.29771824 0.08298795 + 82 dih 10 1 2 11 174.32661057 0.08177634 + 83 dih 10 1 2 14 101.20032984 0.11271546 + 84 dih 10 1 2 16 269.01854424 0.07153459 + 85 dih 16 1 2 3 82.68373752 0.01145336 + 86 dih 16 1 2 11 265.30806633 0.01024174 + 87 dih 16 1 2 14 192.18178560 0.04118087 + 88 dih 1 2 3 4 5.96912169 -0.01130409 + 89 dih 1 2 3 12 187.17271211 0.01125110 + 90 dih 11 2 3 4 183.48575613 -0.00997579 + 91 dih 11 2 3 12 4.68934656 0.01257940 + 92 dih 14 2 3 4 268.38980413 0.00969920 + 93 dih 14 2 3 12 89.59339456 0.03225440 + 94 dih 16 2 3 4 58.82568310 0.04883577 + 95 dih 16 2 3 12 240.02927353 0.07139096 + 96 dih 2 3 4 6 48.80912291 0.00405989 + 97 dih 2 3 4 5 170.23533304 0.00443090 + 98 dih 2 3 4 7 -70.13429353 0.00296065 + 99 dih 12 3 4 6 227.66213621 -0.01753136 + 100 dih 12 3 4 5 -10.91165366 -0.01716035 + 101 dih 12 3 4 7 108.71871977 -0.01863060 + 102 dih 2 1 8 16 249.20052420 0.10001934 + 103 dih 10 1 8 16 83.40820180 -0.08624546 + 104 dih 16 13 14 2 12.08700057 -0.00170931 + 105 dih 2 1 16 15 155.90125923 -0.02285921 + 106 dih 2 1 16 18 276.48508989 -0.01868923 + 107 dih 2 1 16 17 36.09680294 -0.01517485 + 108 dih 2 1 16 8 123.47947768 -0.02221376 + 109 dih 2 1 16 14 91.50861055 0.08984321 + 110 dih 2 1 16 13 -35.13426371 0.00015482 + 111 dih 8 1 16 15 32.42178155 -0.00064545 + 112 dih 8 1 16 18 153.00561221 0.00352453 + 113 dih 8 1 16 17 272.61732526 0.00703891 + 114 dih 8 1 16 2 236.52052232 0.02221376 + 115 dih 8 1 16 14 -31.97086713 0.11205698 + 116 dih 8 1 16 13 201.38625861 0.02236859 + 117 dih 10 1 16 15 276.87894276 -0.01893555 + 118 dih 10 1 16 18 37.46277342 -0.01476556 + 119 dih 10 1 16 17 157.07448647 -0.01125118 + 120 dih 10 1 16 8 244.45716121 -0.01829010 + 121 dih 10 1 16 2 120.97768353 0.00392366 + 122 dih 10 1 16 14 212.48629408 0.09376688 + 123 dih 10 1 16 13 85.84341982 0.00407849 + 124 dih 1 8 16 15 213.92058758 -0.00086976 + 125 dih 1 8 16 18 -31.08806437 0.02142056 + 126 dih 1 8 16 17 94.55244412 -0.02869763 + 127 dih 1 8 16 2 28.43793207 0.00184675 + 128 dih 1 8 16 14 9.86538586 0.04552704 + 129 dih 1 8 16 13 8.95669183 0.00435394 + 130 dih 9 8 16 15 33.11604964 -0.01394592 + 131 dih 9 8 16 18 148.10739769 0.00834440 + 132 dih 9 8 16 17 273.74790618 -0.04177378 + 133 dih 9 8 16 1 179.19546206 -0.01307615 + 134 dih 9 8 16 2 207.63339413 -0.01122941 + 135 dih 9 8 16 14 189.06084792 0.03245089 + 136 dih 9 8 16 13 188.15215389 -0.00872221 + 137 dih 1 2 14 13 228.14907398 0.04924250 + 138 dih 1 2 14 16 12.86153865 0.07870935 + 139 dih 3 2 14 13 -5.07535753 0.03313433 + 140 dih 3 2 14 16 139.63710714 0.06260118 + 141 dih 11 2 14 13 106.11268682 0.02058571 + 142 dih 11 2 14 16 250.82515149 0.05005257 + 143 dih 16 2 14 13 215.28753533 -0.02946686 + 144 dih 1 2 16 15 -27.44090717 -0.00622407 + 145 dih 1 2 16 18 97.50198008 -0.03369908 + 146 dih 1 2 16 17 217.37899131 -0.01635284 + 147 dih 1 2 16 8 -33.38763673 -0.01169758 + 148 dih 1 2 16 14 -16.82675875 -0.08020562 + 149 dih 1 2 16 13 46.49318836 -0.05282121 + 150 dih 3 2 16 15 209.45207453 -0.00639555 + 151 dih 3 2 16 18 -25.60503822 -0.03387057 + 152 dih 3 2 16 17 94.27197301 -0.01652433 + 153 dih 3 2 16 1 236.89298170 -0.00017148 + 154 dih 3 2 16 8 203.50534497 -0.01186907 + 155 dih 3 2 16 14 220.06622295 -0.08037711 + 156 dih 3 2 16 13 -76.61382994 -0.05299270 + 157 dih 11 2 16 15 83.81929010 0.03198634 + 158 dih 11 2 16 18 208.76217735 0.00451133 + 159 dih 11 2 16 17 -31.36081143 0.02185757 + 160 dih 11 2 16 1 111.26019726 0.03821041 + 161 dih 11 2 16 8 77.87256053 0.02651283 + 162 dih 11 2 16 14 94.43343851 -0.04199521 + 163 dih 11 2 16 13 157.75338563 -0.01461080 + 164 dih 14 2 16 15 -10.61414841 0.07398156 + 165 dih 14 2 16 18 114.32873884 0.04650654 + 166 dih 14 2 16 17 234.20575006 0.06385278 + 167 dih 14 2 16 1 16.82675875 0.08020562 + 168 dih 14 2 16 8 -16.56087798 0.06850804 + 169 dih 14 2 16 13 63.31994712 0.02738441 + 170 dih 13 14 16 15 204.61953283 0.02640148 + 171 dih 13 14 16 18 -34.16442199 0.02046995 + 172 dih 13 14 16 17 85.64422828 0.01778455 + 173 dih 13 14 16 1 -39.22212056 0.13273683 + 174 dih 13 14 16 8 181.67746928 0.06743050 + 175 dih 13 14 16 2 33.96813947 -0.03508772 + 176 dih 2 14 16 15 170.65139336 0.06148920 + 177 dih 2 14 16 18 291.86743854 0.05555767 + 178 dih 2 14 16 17 51.67608881 0.05287227 + 179 dih 2 14 16 1 286.80973997 0.16782455 + 180 dih 2 14 16 8 147.70932981 0.10251822 + 181 dih 2 14 16 13 -33.96813947 0.03508772 + 182 dih 14 13 16 15 27.01323091 0.02298308 + 183 dih 14 13 16 18 146.18959918 0.01607147 + 184 dih 14 13 16 17 265.71126603 0.03675137 + 185 dih 14 13 16 1 15.02415298 0.04152369 + 186 dih 14 13 16 8 0.90726463 0.02472136 + 187 dih 14 13 16 2 -85.47511912 -0.00457237 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 112 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48665452 Hartree +energy change -0.00004773 0.00018000 T +constrained gradient max 0.00242642 0.00100000 F +constrained gradient rms 0.00060490 0.00066667 T +gradient max 0.00242642 +gradient rms 0.00060490 +cart. step max 0.02607711 0.01000000 F +cart. step rms 0.00929233 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.52341536 -0.76438313 0.10421922 + 2 C 1.46489073 -0.98103813 0.93833273 + 3 C 0.94252777 -0.04700757 1.93273699 + 4 C 1.53615163 1.41046432 1.99904715 + 5 F 0.81252939 2.20122063 2.81106792 + 6 F 1.59168484 2.00582150 0.76575737 + 7 F 2.82529164 1.36866646 2.48534232 + 8 C 2.86069676 -1.70480296 -0.91290658 + 9 N 3.12465853 -2.45589406 -1.76186315 + 10 H 3.00334916 0.20632325 0.02798184 + 11 H 0.95312334 -1.94047909 0.92889737 + 12 O 0.07523074 -0.35343040 2.73937675 + 13 I -1.86246562 0.88049310 -0.43328536 + 14 I -0.61069239 -0.72755015 -2.25537763 + 15 H 5.28420999 -1.51792810 0.65100840 + 16 C 4.63318898 -1.31588395 1.49376434 + 17 H 4.17482385 -2.14864995 2.01371374 + 18 H 4.65628586 -0.34430352 1.97162912 + +Total System Charge 0.00000 + + *** GOStep113 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.002270 -0.000520 0.003103 + 2 C 0.003165 -0.000431 -0.003707 + 3 C 0.000511 0.000366 -0.000904 + 4 C 0.000079 -0.000001 0.000001 + 5 F -0.000061 0.000042 0.000033 + 6 F 0.000064 -0.000063 -0.000078 + 7 F 0.000034 -0.000047 -0.000030 + 8 C -0.001014 -0.000764 -0.001606 + 9 N -0.000228 0.000445 0.000506 + 10 H -0.000192 0.000097 0.000046 + 11 H 0.000111 -0.000066 -0.000089 + 12 O -0.000276 0.000067 0.000180 + 13 I -0.000377 0.000378 0.000642 + 14 I 0.000080 -0.000195 0.000125 + 15 H -0.000086 -0.000171 0.000067 + 16 C 0.000443 0.000629 0.001757 + 17 H 0.000052 0.000123 0.000165 + 18 H -0.000034 0.000112 -0.000209 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.35520E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.48609E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35520 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36497587 -0.02538796 + 2 bnd 2 3 0 0 1.46086139 0.01160807 + 3 bnd 3 4 0 0 1.57512242 0.00262218 + 4 bnd 4 6 0 0 1.37059760 -0.00162285 + 5 bnd 4 5 0 0 1.34473136 0.00046451 + 6 bnd 4 7 0 0 1.37844550 -0.00436908 + 7 bnd 1 8 0 0 1.42572546 -0.00393861 + 8 bnd 8 9 0 0 1.16384747 -0.00101244 + 9 bnd 1 10 0 0 1.08555031 0.00106650 + 10 bnd 2 11 0 0 1.08743820 0.00039922 + 11 bnd 3 12 0 0 1.22342421 -0.00646926 + 12 bnd 13 14 0 0 2.73363486 -0.00078116 + 13 bnd 15 16 0 0 1.08392239 -0.00116466 + 14 bnd 16 18 0 0 1.08298511 0.00049389 + 15 bnd 16 17 0 0 1.08348751 -0.00061717 + 16 bnd 1 16 0 0 2.58575589 0.49338084 + 17 bnd 8 16 0 0 3.01414193 0.23447484 + 18 bnd 2 14 0 0 3.81734035 0.02806001 + 19 bnd 2 16 0 0 3.23399750 0.34360127 + 20 bnd 14 16 0 0 6.47305910 0.37144834 + 21 bnd 13 16 0 0 7.12257828 0.28020099 + 22 ang 2 1 8 0 120.97824820 0.01482998 + 23 ang 2 1 10 0 121.85024378 0.01248769 + 24 ang 2 1 16 0 105.69394337 -0.04665257 + 25 ang 8 1 10 0 115.79383398 0.00225119 + 26 ang 8 1 16 0 92.84705533 -0.08331337 + 27 ang 10 1 16 0 82.39935025 -0.04582360 + 28 ang 1 2 3 0 126.28286758 -0.01054594 + 29 ang 1 2 11 0 119.98005396 0.01203404 + 30 ang 1 2 14 0 84.25284154 -0.04370211 + 31 ang 1 2 16 0 50.33117325 0.06872367 + 32 ang 3 2 11 0 113.68694698 -0.00130373 + 33 ang 3 2 14 0 109.42760973 0.04486950 + 34 ang 3 2 16 0 107.43354745 -0.03415100 + 35 ang 11 2 14 0 78.19640688 -0.00090766 + 36 ang 11 2 16 0 111.78932273 -0.02290927 + 37 ang 14 2 16 0 133.09767893 0.00934530 + 38 ang 2 3 4 0 119.04587792 0.00191214 + 39 ang 2 3 12 0 122.83020485 -0.00419768 + 40 ang 4 3 12 0 118.11019200 0.00189085 + 41 ang 3 4 6 0 112.29168770 0.00030136 + 42 ang 3 4 5 0 111.51449597 -0.00131023 + 43 ang 3 4 7 0 109.83132227 -0.00271159 + 44 ang 6 4 5 0 108.04298096 0.00068324 + 45 ang 6 4 7 0 107.02097261 0.00190507 + 46 ang 5 4 7 0 107.94198313 0.00134845 + 47 ang 1 8 16 0 58.96091233 0.10655919 + 48 ang 9 8 16 0 122.16278975 -0.10878500 + 49 ang 14 13 16 0 65.24945834 0.02146740 + 50 ang 13 14 2 0 74.35883798 -0.01665749 + 51 ang 13 14 16 0 92.19890592 -0.01474738 + 52 ang 15 16 18 0 119.83404931 0.01240306 + 53 ang 15 16 17 0 118.94266880 0.00340857 + 54 ang 15 16 1 0 96.43016883 -0.02778545 + 55 ang 15 16 8 0 73.04256011 -0.00371062 + 56 ang 15 16 2 0 118.30592508 -0.05621896 + 57 ang 15 16 14 0 93.04849447 -0.04918014 + 58 ang 15 16 13 0 113.25800034 -0.05668354 + 59 ang 18 16 17 0 119.13096944 0.01374040 + 60 ang 18 16 1 0 93.62218131 -0.02224475 + 61 ang 18 16 8 0 118.72579429 -0.04465843 + 62 ang 18 16 2 0 90.21707572 -0.01165833 + 63 ang 18 16 14 0 101.02891221 -0.01014161 + 64 ang 18 16 13 0 82.07855344 -0.00694136 + 65 ang 17 16 1 0 94.39546635 -0.07047318 + 66 ang 17 16 8 0 92.01835690 -0.06233425 + 67 ang 17 16 2 0 75.37730767 -0.04828099 + 68 ang 17 16 14 0 90.29161660 -0.06116515 + 69 ang 17 16 13 0 88.91341009 -0.05370530 + 70 ang 1 16 14 0 7.42318195 0.00931838 + 71 ang 1 16 13 0 17.20223278 -0.02762309 + 72 ang 8 16 2 0 45.58214789 -0.04256826 + 73 ang 8 16 14 0 22.00899616 -0.03321081 + 74 ang 8 16 13 0 44.55834576 -0.04996322 + 75 ang 2 16 14 0 25.50647076 -0.01289861 + 76 ang 2 16 13 0 13.62721973 -0.00657600 + 77 dih 8 1 2 3 185.99362413 -0.11585461 + 78 dih 8 1 2 11 8.73845776 -0.12394520 + 79 dih 8 1 2 14 -64.07949866 -0.09716961 + 80 dih 8 1 2 16 103.22981839 -0.12699057 + 81 dih 10 1 2 3 -7.97011767 0.09270177 + 82 dih 10 1 2 11 174.77471596 0.08461118 + 83 dih 10 1 2 14 101.95675954 0.11138677 + 84 dih 10 1 2 16 269.26607659 0.08156581 + 85 dih 16 1 2 3 82.76380573 0.01113595 + 86 dih 16 1 2 11 265.50863936 0.00304537 + 87 dih 16 1 2 14 192.69068295 0.02982095 + 88 dih 1 2 3 4 6.11175876 -0.01998160 + 89 dih 1 2 3 12 187.48596578 -0.00073947 + 90 dih 11 2 3 4 183.51556254 -0.01211850 + 91 dih 11 2 3 12 4.88976955 0.00712362 + 92 dih 14 2 3 4 268.80427730 0.00484264 + 93 dih 14 2 3 12 90.17848432 0.02408477 + 94 dih 16 2 3 4 59.27832359 0.04402061 + 95 dih 16 2 3 12 240.65253060 0.06326273 + 96 dih 2 3 4 6 48.74180958 0.00690119 + 97 dih 2 3 4 5 170.16974568 0.00706564 + 98 dih 2 3 4 7 -70.21552127 0.00610783 + 99 dih 12 3 4 6 227.43267885 -0.01156851 + 100 dih 12 3 4 5 -11.13938506 -0.01140406 + 101 dih 12 3 4 7 108.47534800 -0.01236188 + 102 dih 2 1 8 16 249.77261481 0.10489823 + 103 dih 10 1 8 16 82.93175956 -0.09286468 + 104 dih 16 13 14 2 11.94415604 0.00291920 + 105 dih 2 1 16 15 157.06108249 -0.05831642 + 106 dih 2 1 16 18 277.64338367 -0.05330577 + 107 dih 2 1 16 17 37.25293425 -0.04894330 + 108 dih 2 1 16 8 123.31748816 -0.01766158 + 109 dih 2 1 16 14 93.85454274 0.04710693 + 110 dih 2 1 16 13 -34.53165975 -0.02786721 + 111 dih 8 1 16 15 33.74359433 -0.04065484 + 112 dih 8 1 16 18 154.32589550 -0.03564418 + 113 dih 8 1 16 17 273.93544608 -0.03128172 + 114 dih 8 1 16 2 236.68251184 0.01766158 + 115 dih 8 1 16 14 -29.46294542 0.06476851 + 116 dih 8 1 16 13 202.15085209 -0.01020563 + 117 dih 10 1 16 15 278.09200881 -0.05822866 + 118 dih 10 1 16 18 38.67430998 -0.05321800 + 119 dih 10 1 16 17 158.28386056 -0.04885553 + 120 dih 10 1 16 8 244.34841448 -0.01757381 + 121 dih 10 1 16 2 121.03092631 0.00008777 + 122 dih 10 1 16 14 214.88546906 0.04719470 + 123 dih 10 1 16 13 86.49926657 -0.02777944 + 124 dih 1 8 16 15 215.24493404 -0.04386847 + 125 dih 1 8 16 18 -29.54245045 -0.01713162 + 126 dih 1 8 16 17 95.54223835 -0.06621542 + 127 dih 1 8 16 2 28.38484705 0.00162562 + 128 dih 1 8 16 14 9.76283379 0.04067482 + 129 dih 1 8 16 13 9.14469735 -0.00802673 + 130 dih 9 8 16 15 34.36523787 -0.05430223 + 131 dih 9 8 16 18 149.57785339 -0.02756538 + 132 dih 9 8 16 17 274.66254218 -0.07664918 + 133 dih 9 8 16 1 179.12030384 -0.01043376 + 134 dih 9 8 16 2 207.50515088 -0.00880813 + 135 dih 9 8 16 14 188.88313763 0.03024106 + 136 dih 9 8 16 13 188.26500118 -0.01846049 + 137 dih 1 2 14 13 227.92409200 0.07244514 + 138 dih 1 2 14 16 13.39063113 0.06852168 + 139 dih 3 2 14 13 -5.55090836 0.05976238 + 140 dih 3 2 14 16 139.91563078 0.05583892 + 141 dih 11 2 14 13 105.64089827 0.04616203 + 142 dih 11 2 14 16 251.10743740 0.04223857 + 143 dih 16 2 14 13 214.53346086 0.00392346 + 144 dih 1 2 16 15 -26.09730279 -0.04025643 + 145 dih 1 2 16 18 98.45084545 -0.06504353 + 146 dih 1 2 16 17 218.59111138 -0.05247367 + 147 dih 1 2 16 8 -33.55352433 -0.00731503 + 148 dih 1 2 16 14 -17.41864417 -0.06535896 + 149 dih 1 2 16 13 45.36210561 -0.04322982 + 150 dih 3 2 16 15 210.85185687 -0.04637857 + 151 dih 3 2 16 18 -24.59999489 -0.07116567 + 152 dih 3 2 16 17 95.54027104 -0.05859582 + 153 dih 3 2 16 1 236.94915966 -0.00612214 + 154 dih 3 2 16 8 203.39563533 -0.01343718 + 155 dih 3 2 16 14 219.53051549 -0.07148111 + 156 dih 3 2 16 13 -77.68873473 -0.04935197 + 157 dih 11 2 16 15 85.47068859 -0.00611032 + 158 dih 11 2 16 18 210.01883683 -0.03089741 + 159 dih 11 2 16 17 -29.84089725 -0.01832756 + 160 dih 11 2 16 1 111.56799137 0.03414611 + 161 dih 11 2 16 8 78.01446705 0.02683108 + 162 dih 11 2 16 14 94.14934721 -0.03121285 + 163 dih 11 2 16 13 156.93009698 -0.00908371 + 164 dih 14 2 16 15 -8.67865862 0.02510253 + 165 dih 14 2 16 18 115.86948962 0.00031544 + 166 dih 14 2 16 17 236.00975554 0.01288529 + 167 dih 14 2 16 1 17.41864417 0.06535896 + 168 dih 14 2 16 8 -16.13488016 0.05804393 + 169 dih 14 2 16 13 62.78074977 0.02212914 + 170 dih 13 14 16 15 205.46815998 0.01338160 + 171 dih 13 14 16 18 -33.33707288 0.00828700 + 172 dih 13 14 16 17 86.46241269 0.00592313 + 173 dih 13 14 16 1 -37.18959149 0.11213634 + 174 dih 13 14 16 8 181.13092067 0.08911552 + 175 dih 13 14 16 2 33.11336530 0.00062262 + 176 dih 2 14 16 15 172.35479468 0.01275899 + 177 dih 2 14 16 18 293.54956182 0.00766439 + 178 dih 2 14 16 17 53.34904740 0.00530052 + 179 dih 2 14 16 1 289.69704322 0.11151373 + 180 dih 2 14 16 8 148.01755538 0.08849291 + 181 dih 2 14 16 13 -33.11336530 -0.00062262 + 182 dih 14 13 16 15 27.86450643 0.00896602 + 183 dih 14 13 16 18 147.00197033 0.00520315 + 184 dih 14 13 16 17 266.62062906 0.02607391 + 185 dih 14 13 16 1 15.31092210 0.03569436 + 186 dih 14 13 16 8 0.60401088 0.04130640 + 187 dih 14 13 16 2 -86.82748784 0.02529008 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 113 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48668936 Hartree +energy change -0.00003484 0.00018000 T +constrained gradient max 0.00371891 0.00100000 F +constrained gradient rms 0.00095917 0.00066667 F +gradient max 0.00371891 +gradient rms 0.00095917 +cart. step max 0.02355923 0.01000000 F +cart. step rms 0.00994709 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.50500243 -0.76109891 0.09422267 + 2 C 1.45500949 -0.97847113 0.94382488 + 3 C 0.94067132 -0.04508340 1.94433793 + 4 C 1.53116695 1.41422140 2.00402281 + 5 F 0.81142257 2.20429003 2.82019618 + 6 F 1.57639994 2.00841473 0.76991075 + 7 F 2.82364532 1.37575616 2.48101602 + 8 C 2.85266211 -1.70807060 -0.91132978 + 9 N 3.12726237 -2.46539879 -1.75185703 + 10 H 2.99079510 0.20688543 0.01915239 + 11 H 0.94346769 -1.93812588 0.94168587 + 12 O 0.08423110 -0.35499210 2.76043365 + 13 I -1.83970569 0.88298653 -0.45173339 + 14 I -0.60291740 -0.72777138 -2.27893686 + 15 H 5.29649108 -1.50559359 0.64461176 + 16 C 4.64690035 -1.32046996 1.49235711 + 17 H 4.18799291 -2.16217764 1.99723379 + 18 H 4.65840291 -0.35366266 1.98029381 + +Total System Charge 0.00000 + + *** GOStep114 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002993 -0.000085 -0.003521 + 2 C -0.001827 -0.001203 0.001726 + 3 C -0.000356 -0.000086 0.000393 + 4 C -0.000036 0.000001 0.000005 + 5 F 0.000057 0.000016 -0.000123 + 6 F -0.000037 0.000091 -0.000039 + 7 F -0.000009 0.000061 -0.000021 + 8 C -0.000238 0.000560 -0.000245 + 9 N -0.000011 -0.000321 -0.000278 + 10 H 0.000209 -0.000121 0.000001 + 11 H -0.000272 0.000134 0.000170 + 12 O 0.000028 0.000075 -0.000161 + 13 I -0.000099 0.000159 0.000177 + 14 I -0.000153 0.000084 0.000521 + 15 H -0.000029 -0.000129 -0.000041 + 16 C -0.000252 0.000626 0.001326 + 17 H 0.000026 0.000077 0.000281 + 18 H 0.000006 0.000059 -0.000171 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34462E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.59705E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34462 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36804962 -0.03190503 + 2 bnd 2 3 0 0 1.46177384 0.01091472 + 3 bnd 3 4 0 0 1.57537865 0.00254218 + 4 bnd 4 6 0 0 1.37045406 -0.00161962 + 5 bnd 4 5 0 0 1.34475997 0.00066082 + 6 bnd 4 7 0 0 1.37822438 -0.00425237 + 7 bnd 1 8 0 0 1.42434489 -0.00160168 + 8 bnd 8 9 0 0 1.16423251 -0.00246663 + 9 bnd 1 10 0 0 1.08564439 0.00110736 + 10 bnd 2 11 0 0 1.08748187 0.00038573 + 11 bnd 3 12 0 0 1.22292496 -0.00626380 + 12 bnd 13 14 0 0 2.73182335 -0.00588378 + 13 bnd 15 16 0 0 1.08393314 -0.00128815 + 14 bnd 16 18 0 0 1.08301933 0.00052249 + 15 bnd 16 17 0 0 1.08349819 -0.00091614 + 16 bnd 1 16 0 0 2.61828237 0.47414285 + 17 bnd 8 16 0 0 3.02443975 0.21820162 + 18 bnd 2 14 0 0 3.83198469 0.06772013 + 19 bnd 2 16 0 0 3.25668820 0.33457115 + 20 bnd 14 16 0 0 6.49111209 0.37473474 + 21 bnd 13 16 0 0 7.12114923 0.27597574 + 22 ang 2 1 8 0 121.34105472 0.00934047 + 23 ang 2 1 10 0 121.87396163 0.01358373 + 24 ang 2 1 16 0 105.20633041 -0.04034320 + 25 ang 8 1 10 0 115.76972816 0.00434114 + 26 ang 8 1 16 0 92.02129836 -0.08345316 + 27 ang 10 1 16 0 82.03063865 -0.03776796 + 28 ang 1 2 3 0 126.41745357 -0.01710199 + 29 ang 1 2 11 0 120.00158614 0.01319633 + 30 ang 1 2 14 0 83.07849690 -0.04753822 + 31 ang 1 2 16 0 50.87960221 0.06362840 + 32 ang 3 2 11 0 113.53506750 0.00398993 + 33 ang 3 2 14 0 110.17557334 0.05628292 + 34 ang 3 2 16 0 107.25525074 -0.03217835 + 35 ang 11 2 14 0 78.66530375 -0.00321696 + 36 ang 11 2 16 0 111.63501441 -0.02652252 + 37 ang 14 2 16 0 132.44475268 -0.00372521 + 38 ang 2 3 4 0 119.04711119 0.00243703 + 39 ang 2 3 12 0 122.77598970 -0.00289043 + 40 ang 4 3 12 0 118.16169983 0.00002211 + 41 ang 3 4 6 0 112.32643261 -0.00024364 + 42 ang 3 4 5 0 111.50648642 -0.00166101 + 43 ang 3 4 7 0 109.80177479 -0.00260181 + 44 ang 6 4 5 0 108.02794648 0.00118131 + 45 ang 6 4 7 0 107.02621922 0.00213816 + 46 ang 5 4 7 0 107.95478663 0.00145009 + 47 ang 1 8 16 0 59.90207346 0.10473441 + 48 ang 9 8 16 0 121.14590502 -0.10843805 + 49 ang 14 13 16 0 65.65456086 0.02274053 + 50 ang 13 14 2 0 73.69144520 -0.02796671 + 51 ang 13 14 16 0 91.79900462 -0.01581482 + 52 ang 15 16 18 0 119.89819792 0.01175949 + 53 ang 15 16 17 0 119.05073141 0.00389636 + 54 ang 15 16 1 0 96.26378961 -0.02479772 + 55 ang 15 16 8 0 73.26538871 -0.00340445 + 56 ang 15 16 2 0 118.26631558 -0.04340769 + 57 ang 15 16 14 0 92.63006072 -0.05119206 + 58 ang 15 16 13 0 112.65741527 -0.05995957 + 59 ang 18 16 17 0 119.21237407 0.01357582 + 60 ang 18 16 1 0 93.35673045 -0.02423220 + 61 ang 18 16 8 0 118.60503129 -0.03106892 + 62 ang 18 16 2 0 89.57303717 -0.02436106 + 63 ang 18 16 14 0 100.88483476 -0.00890717 + 64 ang 18 16 13 0 81.74663745 -0.00827461 + 65 ang 17 16 1 0 93.91673418 -0.07018031 + 66 ang 17 16 8 0 91.11784110 -0.07501815 + 67 ang 17 16 2 0 75.22337101 -0.04684551 + 68 ang 17 16 14 0 89.94897738 -0.05893262 + 69 ang 17 16 13 0 88.95617254 -0.04759641 + 70 ang 1 16 14 0 7.53290630 0.01189599 + 71 ang 1 16 13 0 16.85409789 -0.03461347 + 72 ang 8 16 2 0 45.42461425 -0.04292209 + 73 ang 8 16 14 0 21.58927639 -0.04210434 + 74 ang 8 16 13 0 44.13514008 -0.05624264 + 75 ang 2 16 14 0 25.82546001 -0.00489236 + 76 ang 2 16 13 0 13.77317942 -0.01446753 + 77 dih 8 1 2 3 184.85232068 -0.10942561 + 78 dih 8 1 2 11 7.48263424 -0.11322123 + 79 dih 8 1 2 14 -65.13747289 -0.08150885 + 80 dih 8 1 2 16 102.02430880 -0.12506354 + 81 dih 10 1 2 3 -7.16236762 0.08309778 + 82 dih 10 1 2 11 175.46794594 0.07930216 + 83 dih 10 1 2 14 102.84783881 0.11101454 + 84 dih 10 1 2 16 270.00962050 0.06745985 + 85 dih 16 1 2 3 82.82801188 0.01563793 + 86 dih 16 1 2 11 265.45832544 0.01184231 + 87 dih 16 1 2 14 192.83821831 0.04355469 + 88 dih 1 2 3 4 6.04756447 -0.01466535 + 89 dih 1 2 3 12 187.49290200 0.00639043 + 90 dih 11 2 3 4 183.56310081 -0.01091022 + 91 dih 11 2 3 12 5.00843833 0.01014556 + 92 dih 14 2 3 4 269.64392502 0.00858221 + 93 dih 14 2 3 12 91.08926254 0.02963798 + 94 dih 16 2 3 4 59.75729584 0.04474082 + 95 dih 16 2 3 12 241.20263336 0.06579659 + 96 dih 2 3 4 6 48.52704917 0.00839063 + 97 dih 2 3 4 5 169.95449971 0.00856270 + 98 dih 2 3 4 7 -70.43931999 0.00757909 + 99 dih 12 3 4 6 227.14865487 -0.01176841 + 100 dih 12 3 4 5 -11.42389458 -0.01159634 + 101 dih 12 3 4 7 108.18228572 -0.01257995 + 102 dih 2 1 8 16 250.80457770 0.09847266 + 103 dih 10 1 8 16 82.12501371 -0.08411606 + 104 dih 16 13 14 2 12.16314650 0.00043978 + 105 dih 2 1 16 15 158.08578220 -0.02863465 + 106 dih 2 1 16 18 278.66663582 -0.02416461 + 107 dih 2 1 16 17 38.27358035 -0.02011083 + 108 dih 2 1 16 8 123.29375545 -0.02250223 + 109 dih 2 1 16 14 96.63453964 0.09969873 + 110 dih 2 1 16 13 -34.92952428 -0.00326477 + 111 dih 8 1 16 15 34.79202674 -0.00613242 + 112 dih 8 1 16 18 155.37288036 -0.00166237 + 113 dih 8 1 16 17 274.97982489 0.00239140 + 114 dih 8 1 16 2 236.70624455 0.02250223 + 115 dih 8 1 16 14 -26.65921581 0.12220096 + 116 dih 8 1 16 13 201.77672027 0.01923746 + 117 dih 10 1 16 15 279.04951838 -0.02520395 + 118 dih 10 1 16 18 39.63037200 -0.02073391 + 119 dih 10 1 16 17 159.23731653 -0.01668014 + 120 dih 10 1 16 8 244.25749163 -0.01907154 + 121 dih 10 1 16 2 120.96373618 0.00343070 + 122 dih 10 1 16 14 217.59827582 0.10312942 + 123 dih 10 1 16 13 86.03421190 0.00016592 + 124 dih 1 8 16 15 216.31872523 -0.00676113 + 125 dih 1 8 16 18 -28.28330393 0.01513618 + 126 dih 1 8 16 17 96.23347157 -0.03357590 + 127 dih 1 8 16 2 28.40291826 0.00193404 + 128 dih 1 8 16 14 9.19873595 0.04551224 + 129 dih 1 8 16 13 8.88586685 0.00226932 + 130 dih 9 8 16 15 35.39022884 -0.02014485 + 131 dih 9 8 16 18 150.78819968 0.00175247 + 132 dih 9 8 16 17 275.30497518 -0.04695961 + 133 dih 9 8 16 1 179.07150361 -0.01338372 + 134 dih 9 8 16 2 207.47442187 -0.01144968 + 135 dih 9 8 16 14 188.27023956 0.03212853 + 136 dih 9 8 16 13 187.95737045 -0.01111439 + 137 dih 1 2 14 13 228.17727470 0.05215152 + 138 dih 1 2 14 16 13.50964552 0.07891209 + 139 dih 3 2 14 13 -5.48739252 0.03462550 + 140 dih 3 2 14 16 139.84497829 0.06138607 + 141 dih 11 2 14 13 105.62643333 0.02332297 + 142 dih 11 2 14 16 250.95880415 0.05008354 + 143 dih 16 2 14 13 214.66762918 -0.02676057 + 144 dih 1 2 16 15 -24.91148681 -0.01224676 + 145 dih 1 2 16 18 99.27962444 -0.03791592 + 146 dih 1 2 16 17 219.72528084 -0.02163680 + 147 dih 1 2 16 8 -33.52340492 -0.01219944 + 148 dih 1 2 16 14 -17.39258435 -0.08160340 + 149 dih 1 2 16 13 44.20929473 -0.06571743 + 150 dih 3 2 16 15 211.81330777 -0.00891498 + 151 dih 3 2 16 18 -23.99558097 -0.03458415 + 152 dih 3 2 16 17 96.45007543 -0.01830503 + 153 dih 3 2 16 1 236.72479459 0.00333178 + 154 dih 3 2 16 8 203.20138967 -0.00886766 + 155 dih 3 2 16 14 219.33221023 -0.07827163 + 156 dih 3 2 16 13 -79.06591068 -0.06238565 + 157 dih 11 2 16 15 86.85246176 0.02581077 + 158 dih 11 2 16 18 211.04357301 0.00014161 + 159 dih 11 2 16 17 -28.51077058 0.01642073 + 160 dih 11 2 16 1 111.76394857 0.03805753 + 161 dih 11 2 16 8 78.24054366 0.02585809 + 162 dih 11 2 16 14 94.37136422 -0.04354587 + 163 dih 11 2 16 13 155.97324331 -0.02765990 + 164 dih 14 2 16 15 -7.51890246 0.06935665 + 165 dih 14 2 16 18 116.67220879 0.04368748 + 166 dih 14 2 16 17 237.11786520 0.05996660 + 167 dih 14 2 16 1 17.39258435 0.08160340 + 168 dih 14 2 16 8 -16.13082056 0.06940396 + 169 dih 14 2 16 13 61.60187909 0.01588597 + 170 dih 13 14 16 15 206.48145510 0.02543293 + 171 dih 13 14 16 18 -32.38991497 0.01924162 + 172 dih 13 14 16 17 87.39982773 0.01736551 + 173 dih 13 14 16 1 -34.45570516 0.14723224 + 174 dih 13 14 16 8 180.56820982 0.07179016 + 175 dih 13 14 16 2 33.10649795 -0.03152834 + 176 dih 2 14 16 15 173.37495715 0.05696127 + 177 dih 2 14 16 18 294.50358707 0.05076995 + 178 dih 2 14 16 17 54.29332978 0.04889385 + 179 dih 2 14 16 1 292.43779689 0.17876058 + 180 dih 2 14 16 8 147.46171187 0.10331850 + 181 dih 2 14 16 13 -33.10649795 0.03152834 + 182 dih 14 13 16 15 28.86125135 0.02168887 + 183 dih 14 13 16 18 147.89003672 0.01576033 + 184 dih 14 13 16 17 267.61786871 0.03610728 + 185 dih 14 13 16 1 14.82187161 0.04243843 + 186 dih 14 13 16 8 0.30023652 0.02708511 + 187 dih 14 13 16 2 -88.04598254 -0.01287900 + +---------------------------------------------------------------------- +Geometry Convergence after Step 114 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48674170 Hartree +energy change -0.00005234 0.00018000 T +constrained gradient max 0.00352663 0.00100000 F +constrained gradient rms 0.00078138 0.00066667 F +gradient max 0.00352663 +gradient rms 0.00078138 +cart. step max 0.02947937 0.01000000 F +cart. step rms 0.00972218 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.52215417 -0.76799336 0.10683984 + 2 C 1.46239551 -0.98008978 0.94991464 + 3 C 0.94465399 -0.04336654 1.94400076 + 4 C 1.53629514 1.41534764 2.00102320 + 5 F 0.81261495 2.20980232 2.80939290 + 6 F 1.58953739 2.00416773 0.76450869 + 7 F 2.82630157 1.37813439 2.48588095 + 8 C 2.85592006 -1.71118357 -0.90833402 + 9 N 3.11901596 -2.46573896 -1.75496399 + 10 H 3.00135374 0.20259347 0.02449081 + 11 H 0.94908342 -1.93875763 0.94605659 + 12 O 0.08169851 -0.34782301 2.75611267 + 13 I -1.84635622 0.86161297 -0.43691459 + 14 I -0.59016363 -0.71558793 -2.28048448 + 15 H 5.28620273 -1.48245396 0.64032976 + 16 C 4.62583146 -1.31625085 1.48378257 + 17 H 4.18343828 -2.17249157 1.97891893 + 18 H 4.62892354 -0.35828312 1.98888733 + +Total System Charge 0.00000 + + *** GOStep115 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.002765 0.000188 -0.002802 + 2 C -0.002380 -0.001358 0.001164 + 3 C -0.000234 0.000136 0.000338 + 4 C 0.000048 0.000059 -0.000017 + 5 F -0.000065 0.000026 -0.000077 + 6 F -0.000019 0.000037 -0.000085 + 7 F 0.000040 -0.000043 -0.000021 + 8 C -0.000669 0.000427 -0.000801 + 9 N 0.000018 -0.000420 -0.000355 + 10 H 0.000158 -0.000066 0.000027 + 11 H -0.000228 0.000102 0.000130 + 12 O -0.000075 0.000167 -0.000141 + 13 I -0.000086 0.000075 0.000330 + 14 I -0.000224 0.000081 0.000304 + 15 H -0.000014 -0.000189 0.000003 + 16 C 0.001066 0.000565 0.002107 + 17 H -0.000024 0.000054 0.000166 + 18 H -0.000077 0.000159 -0.000270 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.33851E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.10965E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.33851 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.37071092 -0.02682473 + 2 bnd 2 3 0 0 1.46072377 0.01063399 + 3 bnd 3 4 0 0 1.57516280 0.00241769 + 4 bnd 4 6 0 0 1.37058818 -0.00150380 + 5 bnd 4 5 0 0 1.34474267 0.00082109 + 6 bnd 4 7 0 0 1.37861832 -0.00401908 + 7 bnd 1 8 0 0 1.42533695 -0.00127777 + 8 bnd 8 9 0 0 1.16419740 -0.00121501 + 9 bnd 1 10 0 0 1.08556548 0.00116755 + 10 bnd 2 11 0 0 1.08745033 0.00044063 + 11 bnd 3 12 0 0 1.22348340 -0.00622515 + 12 bnd 13 14 0 0 2.73209306 -0.00690340 + 13 bnd 15 16 0 0 1.08403243 -0.00117667 + 14 bnd 16 18 0 0 1.08297855 0.00052286 + 15 bnd 16 17 0 0 1.08352200 -0.00082588 + 16 bnd 1 16 0 0 2.57332775 0.46587652 + 17 bnd 8 16 0 0 3.00179613 0.21184477 + 18 bnd 2 14 0 0 3.83646175 0.08385739 + 19 bnd 2 16 0 0 3.22573190 0.33340348 + 20 bnd 14 16 0 0 6.46042624 0.36514042 + 21 bnd 13 16 0 0 7.09375654 0.25607314 + 22 ang 2 1 8 0 121.11258736 0.01035020 + 23 ang 2 1 10 0 121.75524536 0.01302485 + 24 ang 2 1 16 0 105.66212765 -0.03872506 + 25 ang 8 1 10 0 115.73739048 0.00327156 + 26 ang 8 1 16 0 92.79085645 -0.08311947 + 27 ang 10 1 16 0 82.54276106 -0.03631279 + 28 ang 1 2 3 0 126.39762707 -0.01471659 + 29 ang 1 2 11 0 119.94561220 0.01207539 + 30 ang 1 2 14 0 83.40073520 -0.05788614 + 31 ang 1 2 16 0 50.18625136 0.06127694 + 32 ang 3 2 11 0 113.60545045 0.00274245 + 33 ang 3 2 14 0 109.82764484 0.06196041 + 34 ang 3 2 16 0 107.56535103 -0.02901863 + 35 ang 11 2 14 0 78.76977546 0.00136222 + 36 ang 11 2 16 0 111.81636244 -0.02633862 + 37 ang 14 2 16 0 132.16158902 -0.01570226 + 38 ang 2 3 4 0 119.03678691 0.00224389 + 39 ang 2 3 12 0 122.82976337 -0.00267838 + 40 ang 4 3 12 0 118.12154014 0.00002807 + 41 ang 3 4 6 0 112.32018753 -0.00023621 + 42 ang 3 4 5 0 111.51453138 -0.00202772 + 43 ang 3 4 7 0 109.82802904 -0.00356419 + 44 ang 6 4 5 0 108.02467050 0.00140938 + 45 ang 6 4 7 0 107.01018260 0.00238642 + 46 ang 5 4 7 0 107.94442275 0.00236976 + 47 ang 1 8 16 0 58.89764835 0.10374585 + 48 ang 9 8 16 0 122.10987229 -0.10720077 + 49 ang 14 13 16 0 65.54152780 0.02447454 + 50 ang 13 14 2 0 73.59713642 -0.03547303 + 51 ang 13 14 16 0 91.81804429 -0.01813364 + 52 ang 15 16 18 0 119.78694806 0.01140312 + 53 ang 15 16 17 0 118.88927940 0.00431093 + 54 ang 15 16 1 0 96.56523649 -0.02370775 + 55 ang 15 16 8 0 73.67842606 -0.00335012 + 56 ang 15 16 2 0 118.98762696 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16 83.06456430 -0.08223130 + 104 dih 16 13 14 2 11.97666951 0.00284039 + 105 dih 2 1 16 15 159.32589446 -0.00890596 + 106 dih 2 1 16 18 279.88190712 -0.00508263 + 107 dih 2 1 16 17 39.52622566 -0.00116770 + 108 dih 2 1 16 8 123.43234278 -0.02109372 + 109 dih 2 1 16 14 97.49702899 0.12911091 + 110 dih 2 1 16 13 -34.20062530 -0.00010152 + 111 dih 8 1 16 15 35.89355168 0.01218776 + 112 dih 8 1 16 18 156.44956435 0.01601109 + 113 dih 8 1 16 17 276.09388288 0.01992601 + 114 dih 8 1 16 2 236.56765722 0.02109372 + 115 dih 8 1 16 14 -25.93531379 0.15020463 + 116 dih 8 1 16 13 202.36703192 0.02099220 + 117 dih 10 1 16 15 280.29325211 -0.00564238 + 118 dih 10 1 16 18 40.84926477 -0.00181905 + 119 dih 10 1 16 17 160.49358330 0.00209588 + 120 dih 10 1 16 8 244.39970043 -0.01783013 + 121 dih 10 1 16 2 120.96735765 0.00326358 + 122 dih 10 1 16 14 218.46438664 0.13237450 + 123 dih 10 1 16 13 86.76673235 0.00316206 + 124 dih 1 8 16 15 217.36530489 0.01292661 + 125 dih 1 8 16 18 -27.21634403 0.03279296 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14 16 18 -32.19109075 0.02265507 + 172 dih 13 14 16 17 87.69423020 0.02172082 + 173 dih 13 14 16 1 -34.61622255 0.16150929 + 174 dih 13 14 16 8 179.24745706 0.05188972 + 175 dih 13 14 16 2 32.53779615 -0.03944960 + 176 dih 2 14 16 15 174.12627987 0.06956113 + 177 dih 2 14 16 18 295.27111309 0.06210468 + 178 dih 2 14 16 17 55.15643405 0.06117042 + 179 dih 2 14 16 1 292.84598130 0.20095889 + 180 dih 2 14 16 8 146.70966091 0.09133932 + 181 dih 2 14 16 13 -32.53779615 0.03944960 + 182 dih 14 13 16 15 29.15454572 0.02682773 + 183 dih 14 13 16 18 148.11225033 0.01755007 + 184 dih 14 13 16 17 267.64939262 0.03849080 + 185 dih 14 13 16 1 14.52310098 0.02975664 + 186 dih 14 13 16 8 -0.39970537 0.01285689 + 187 dih 14 13 16 2 -89.23796795 -0.03693795 + +---------------------------------------------------------------------- +Geometry Convergence after Step 115 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48677516 Hartree +energy change -0.00003346 0.00018000 T +constrained gradient max 0.00280894 0.00100000 F +constrained gradient rms 0.00077784 0.00066667 F +gradient max 0.00280894 +gradient rms 0.00077784 +cart. step max 0.02894301 0.01000000 F +cart. step rms 0.00965410 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.53105491 -0.77041130 0.11924335 + 2 C 1.46716098 -0.97889442 0.95461624 + 3 C 0.94908386 -0.03924481 1.94475650 + 4 C 1.54235349 1.41882755 1.99908159 + 5 F 0.81916237 2.21613661 2.80499785 + 6 F 1.59721257 2.00494132 0.76129539 + 7 F 2.83218164 1.38240081 2.48514202 + 8 C 2.85487203 -1.71112925 -0.90283803 + 9 N 3.11004967 -2.46304526 -1.75358815 + 10 H 3.00614156 0.20173590 0.03229561 + 11 H 0.95256520 -1.93683564 0.94954168 + 12 O 0.08302654 -0.33924378 2.75579719 + 13 I -1.85257506 0.83266996 -0.43066632 + 14 I -0.57863505 -0.71116856 -2.29247781 + 15 H 5.27970898 -1.45766023 0.63604147 + 16 C 4.61023232 -1.31671406 1.47698487 + 17 H 4.18236025 -2.18989021 1.95495729 + 18 H 4.60294431 -0.37083638 2.00426179 + +Total System Charge 0.00000 + + *** GOStep116 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001904 -0.000086 0.001876 + 2 C 0.001621 -0.000925 -0.003064 + 3 C 0.000403 0.000493 -0.000321 + 4 C -0.000014 -0.000225 -0.000047 + 5 F 0.000030 0.000112 -0.000075 + 6 F 0.000072 0.000062 0.000020 + 7 F -0.000017 0.000069 -0.000028 + 8 C -0.001031 -0.000797 -0.001940 + 9 N -0.000266 0.000564 0.000696 + 10 H -0.000023 -0.000022 0.000148 + 11 H 0.000022 -0.000004 -0.000048 + 12 O -0.000205 0.000127 -0.000016 + 13 I -0.000303 0.000260 0.000734 + 14 I -0.000098 -0.000170 -0.000227 + 15 H -0.000016 -0.000220 0.000084 + 16 C 0.001930 0.000431 0.002502 + 17 H -0.000054 0.000108 0.000040 + 18 H -0.000148 0.000223 -0.000335 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.35492E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35492 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36864289 0.03162782 + 2 bnd 2 3 0 0 1.46004213 -0.01096681 + 3 bnd 3 4 0 0 1.57508574 -0.00227598 + 4 bnd 4 6 0 0 1.37063983 0.00152769 + 5 bnd 4 5 0 0 1.34469631 -0.00069533 + 6 bnd 4 7 0 0 1.37885399 0.00452807 + 7 bnd 1 8 0 0 1.42634433 0.00296471 + 8 bnd 8 9 0 0 1.16373067 0.00205724 + 9 bnd 1 10 0 0 1.08551251 -0.00092173 + 10 bnd 2 11 0 0 1.08742170 -0.00036686 + 11 bnd 3 12 0 0 1.22386342 0.00658808 + 12 bnd 13 14 0 0 2.73362443 -0.00072667 + 13 bnd 15 16 0 0 1.08408976 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16 268.39716200 -0.07354046 + 85 dih 16 1 2 3 82.76199569 -0.01032234 + 86 dih 16 1 2 11 265.73523850 -0.00547120 + 87 dih 16 1 2 14 192.64205730 -0.03175713 + 88 dih 1 2 3 4 6.64200348 0.01545847 + 89 dih 1 2 3 12 187.84359438 -0.00525860 + 90 dih 11 2 3 4 183.82823520 0.01067835 + 91 dih 11 2 3 12 5.02982610 -0.01003872 + 92 dih 14 2 3 4 269.96893675 0.00161091 + 93 dih 14 2 3 12 91.17052765 -0.01910616 + 94 dih 16 2 3 4 59.23918947 -0.04353865 + 95 dih 16 2 3 12 240.44078037 -0.06425572 + 96 dih 2 3 4 6 48.50731480 -0.00364476 + 97 dih 2 3 4 5 169.92611047 -0.00361516 + 98 dih 2 3 4 7 -70.46104394 -0.00273760 + 99 dih 12 3 4 6 227.36354519 0.01618955 + 100 dih 12 3 4 5 -11.21765914 0.01621916 + 101 dih 12 3 4 7 108.39518645 0.01709671 + 102 dih 2 1 8 16 249.12090507 -0.09631039 + 103 dih 10 1 8 16 83.70061764 0.08466707 + 104 dih 16 13 14 2 11.71381802 0.00416699 + 105 dih 2 1 16 15 160.76668642 0.06537504 + 106 dih 2 1 16 18 281.30115281 0.06050829 + 107 dih 2 1 16 17 40.97790097 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37.87572190 0.05784539 + 131 dih 9 8 16 18 153.40516165 0.02823320 + 132 dih 9 8 16 17 278.10069408 0.07822060 + 133 dih 9 8 16 1 179.13708542 0.00928294 + 134 dih 9 8 16 2 207.51394763 0.00721405 + 135 dih 9 8 16 14 187.52597372 -0.03925536 + 136 dih 9 8 16 13 188.60863684 0.00576479 + 137 dih 1 2 14 13 226.12306469 -0.05943494 + 138 dih 1 2 14 16 12.93689269 -0.07560292 + 139 dih 3 2 14 13 -7.56363186 -0.04211920 + 140 dih 3 2 14 16 139.25019614 -0.05828717 + 141 dih 11 2 14 13 103.81015858 -0.03431566 + 142 dih 11 2 14 16 250.62398659 -0.05048363 + 143 dih 16 2 14 13 213.18617199 0.01616798 + 144 dih 1 2 16 15 -22.08354023 0.04831036 + 145 dih 1 2 16 18 101.87442493 0.07422012 + 146 dih 1 2 16 17 222.17745589 0.05921801 + 147 dih 1 2 16 8 -33.55653182 0.00907194 + 148 dih 1 2 16 14 -16.96239363 0.07517984 + 149 dih 1 2 16 13 43.23017879 0.02435764 + 150 dih 3 2 16 15 215.03966157 0.04740983 + 151 dih 3 2 16 18 -21.00237327 0.07331958 + 152 dih 3 2 16 17 99.30065769 0.05831748 + 153 dih 3 2 16 1 237.12320180 -0.00090053 + 154 dih 3 2 16 8 203.56666998 0.00817141 + 155 dih 3 2 16 14 220.16080817 0.07427930 + 156 dih 3 2 16 13 -79.64661941 0.02345710 + 157 dih 11 2 16 15 89.33503158 0.01157440 + 158 dih 11 2 16 18 213.29299674 0.03748416 + 159 dih 11 2 16 17 -26.40397231 0.02248205 + 160 dih 11 2 16 1 111.41857181 -0.03673596 + 161 dih 11 2 16 8 77.86203998 -0.02766402 + 162 dih 11 2 16 14 94.45617818 0.03844388 + 163 dih 11 2 16 13 154.64875060 -0.01237832 + 164 dih 14 2 16 15 -5.12114660 -0.02686948 + 165 dih 14 2 16 18 118.83681856 -0.00095972 + 166 dih 14 2 16 17 239.13984951 -0.01596183 + 167 dih 14 2 16 1 16.96239363 -0.07517984 + 168 dih 14 2 16 8 -16.59413820 -0.06610789 + 169 dih 14 2 16 13 60.19257242 -0.05082220 + 170 dih 13 14 16 15 207.17025791 0.00490637 + 171 dih 13 14 16 18 -31.67356592 0.00882365 + 172 dih 13 14 16 17 88.28996525 0.01051303 + 173 dih 13 14 16 1 -33.94041718 -0.08486740 + 174 dih 13 14 16 8 178.03355338 -0.08329362 + 175 dih 13 14 16 2 31.63120553 0.01940924 + 176 dih 2 14 16 15 175.53905238 -0.01450288 + 177 dih 2 14 16 18 296.69522855 -0.01058559 + 178 dih 2 14 16 17 56.65875972 -0.00889621 + 179 dih 2 14 16 1 294.42837728 -0.10427664 + 180 dih 2 14 16 8 146.40234785 -0.10270286 + 181 dih 2 14 16 13 -31.63120553 -0.01940924 + 182 dih 14 13 16 15 29.74775993 0.01027106 + 183 dih 14 13 16 18 148.67522728 0.01134431 + 184 dih 14 13 16 17 268.07308192 -0.01077786 + 185 dih 14 13 16 1 14.57955348 -0.04962593 + 186 dih 14 13 16 8 -1.04234094 -0.03892058 + 187 dih 14 13 16 2 -90.90253946 -0.03551979 + +---------------------------------------------------------------------- +Geometry Convergence after Step 116 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48684839 Hartree +energy change -0.00007323 0.00018000 T +constrained gradient max 0.00307373 0.00100000 F +constrained gradient rms 0.00084139 0.00066667 F +gradient max 0.00307373 +gradient rms 0.00084139 +cart. step max 0.02282682 0.01000000 F +cart. step rms 0.00987359 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.50822809 -0.76154799 0.11198847 + 2 C 1.45656710 -0.97384323 0.95465602 + 3 C 0.94626255 -0.03543754 1.95153472 + 4 C 1.53940325 1.42304167 2.00348343 + 5 F 0.82203051 2.21815861 2.81689165 + 6 F 1.58391978 2.01103569 0.76633346 + 7 F 2.83274808 1.38512178 2.47900783 + 8 C 2.84413727 -1.70715020 -0.90033219 + 9 N 3.11032058 -2.46236353 -1.74485301 + 10 H 2.99010118 0.20788747 0.03054621 + 11 H 0.94276200 -1.93228035 0.95362363 + 12 O 0.09027222 -0.33870698 2.77113476 + 13 I -1.84197555 0.83029818 -0.45313741 + 14 I -0.57891691 -0.72392999 -2.31530173 + 15 H 5.29496973 -1.45872869 0.63353058 + 16 C 4.63203311 -1.32607815 1.48085990 + 17 H 4.19620982 -2.20143573 1.94738053 + 18 H 4.61982776 -0.38240278 2.01209569 + +Total System Charge 0.00000 + + *** GOStep117 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.002607 -0.000669 0.003409 + 2 C 0.003612 -0.000448 -0.003891 + 3 C 0.000677 0.000311 -0.000767 + 4 C 0.000002 -0.000005 -0.000031 + 5 F -0.000095 0.000068 0.000036 + 6 F 0.000092 -0.000081 -0.000081 + 7 F 0.000037 -0.000006 -0.000021 + 8 C -0.000921 -0.000563 -0.001217 + 9 N -0.000272 0.000581 0.000629 + 10 H -0.000208 0.000128 -0.000004 + 11 H 0.000012 -0.000002 -0.000058 + 12 O -0.000174 0.000012 0.000143 + 13 I -0.000562 0.000596 0.000866 + 14 I 0.000134 -0.000457 -0.000458 + 15 H 0.000018 -0.000160 0.000086 + 16 C 0.000236 0.000418 0.001442 + 17 H 0.000042 0.000118 0.000138 + 18 H -0.000022 0.000160 -0.000220 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.36587E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.62497E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.36587 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36423924 -0.01975540 + 2 bnd 2 3 0 0 1.46108970 0.01222741 + 3 bnd 3 4 0 0 1.57533367 0.00240367 + 4 bnd 4 6 0 0 1.37049580 -0.00177568 + 5 bnd 4 5 0 0 1.34479274 0.00042471 + 6 bnd 4 7 0 0 1.37851450 -0.00474467 + 7 bnd 1 8 0 0 1.42540929 -0.00267280 + 8 bnd 8 9 0 0 1.16379385 0.00029931 + 9 bnd 1 10 0 0 1.08565171 0.00077271 + 10 bnd 2 11 0 0 1.08747343 0.00038991 + 11 bnd 3 12 0 0 1.22328901 -0.00687568 + 12 bnd 13 14 0 0 2.73470260 -0.00236835 + 13 bnd 15 16 0 0 1.08399636 -0.00129169 + 14 bnd 16 18 0 0 1.08299752 0.00052338 + 15 bnd 16 17 0 0 1.08343635 -0.00069169 + 16 bnd 1 16 0 0 2.58902511 0.50655497 + 17 bnd 8 16 0 0 3.00197656 0.24293111 + 18 bnd 2 14 0 0 3.85982843 0.00771751 + 19 bnd 2 16 0 0 3.23798461 0.35242866 + 20 bnd 14 16 0 0 6.47513905 0.36561301 + 21 bnd 13 16 0 0 7.09246731 0.26513395 + 22 ang 2 1 8 0 121.13838049 0.01756625 + 23 ang 2 1 10 0 121.83342284 0.01111704 + 24 ang 2 1 16 0 105.77412267 -0.05002350 + 25 ang 8 1 10 0 115.75352945 0.00191827 + 26 ang 8 1 16 0 92.15095251 -0.08488076 + 27 ang 10 1 16 0 82.54595802 -0.04713877 + 28 ang 1 2 3 0 126.20874959 -0.00998328 + 29 ang 1 2 11 0 120.05189912 0.01074444 + 30 ang 1 2 14 0 82.71299134 -0.04635303 + 31 ang 1 2 16 0 50.30611581 0.07136035 + 32 ang 3 2 11 0 113.68352483 -0.00057236 + 33 ang 3 2 14 0 110.62479091 0.04256996 + 34 ang 3 2 16 0 107.54823090 -0.03701701 + 35 ang 11 2 14 0 78.87790378 0.00440140 + 36 ang 11 2 16 0 111.56973638 -0.02259667 + 37 ang 14 2 16 0 131.44392177 0.01198221 + 38 ang 2 3 4 0 119.05298594 0.00208519 + 39 ang 2 3 12 0 122.84019704 -0.00359646 + 40 ang 4 3 12 0 118.09245660 0.00108532 + 41 ang 3 4 6 0 112.31353670 0.00153260 + 42 ang 3 4 5 0 111.49948293 -0.00089262 + 43 ang 3 4 7 0 109.82587960 -0.00310665 + 44 ang 6 4 5 0 108.03891706 -0.00052310 + 45 ang 6 4 7 0 107.02073126 0.00187549 + 46 ang 5 4 7 0 107.94492130 0.00126675 + 47 ang 1 8 16 0 59.52296099 0.10867352 + 48 ang 9 8 16 0 121.45010422 -0.11059938 + 49 ang 14 13 16 0 65.87656448 0.02303685 + 50 ang 13 14 2 0 72.75169761 -0.01757907 + 51 ang 13 14 16 0 91.45146149 -0.01671075 + 52 ang 15 16 18 0 119.79841677 0.01322701 + 53 ang 15 16 17 0 118.92878573 0.00188609 + 54 ang 15 16 1 0 96.60776986 -0.02565896 + 55 ang 15 16 8 0 74.25660955 -0.00086594 + 56 ang 15 16 2 0 119.08074903 -0.05619408 + 57 ang 15 16 14 0 92.59511188 -0.04393893 + 58 ang 15 16 13 0 112.47595757 -0.04971181 + 59 ang 18 16 17 0 119.22613266 0.01480614 + 60 ang 18 16 1 0 93.44603718 -0.02612496 + 61 ang 18 16 8 0 119.53698683 -0.05171141 + 62 ang 18 16 2 0 88.50295409 -0.01287797 + 63 ang 18 16 14 0 101.38949184 -0.01721509 + 64 ang 18 16 13 0 81.86799062 -0.01060503 + 65 ang 17 16 1 0 94.23548310 -0.07022851 + 66 ang 17 16 8 0 89.96642807 -0.05948512 + 67 ang 17 16 2 0 76.31240950 -0.04875784 + 68 ang 17 16 14 0 90.22075237 -0.06110093 + 69 ang 17 16 13 0 89.76383112 -0.05841570 + 70 ang 1 16 14 0 7.94378390 0.00644343 + 71 ang 1 16 13 0 16.41337297 -0.02201241 + 72 ang 8 16 2 0 45.63964583 -0.04202770 + 73 ang 8 16 14 0 21.16857190 -0.03002244 + 74 ang 8 16 13 0 43.83483715 -0.04486362 + 75 ang 2 16 14 0 26.54103579 -0.01497167 + 76 ang 2 16 13 0 13.45230113 -0.00602216 + 77 dih 8 1 2 3 185.47672864 -0.12168127 + 78 dih 8 1 2 11 8.37299071 -0.12997553 + 79 dih 8 1 2 14 -64.25016008 -0.10790870 + 80 dih 8 1 2 16 102.48767258 -0.13010327 + 81 dih 10 1 2 3 -7.96787906 0.09412257 + 82 dih 10 1 2 11 174.92838300 0.08582831 + 83 dih 10 1 2 14 102.30523221 0.10789514 + 84 dih 10 1 2 16 269.04306488 0.08570057 + 85 dih 16 1 2 3 82.98905606 0.00842200 + 86 dih 16 1 2 11 265.88531812 0.00012774 + 87 dih 16 1 2 14 193.26216733 0.02219457 + 88 dih 1 2 3 4 6.49177353 -0.02325490 + 89 dih 1 2 3 12 187.89766240 -0.00247495 + 90 dih 11 2 3 4 183.75441858 -0.01522939 + 91 dih 11 2 3 12 5.16030745 0.00555056 + 92 dih 14 2 3 4 270.31571834 0.00668920 + 93 dih 14 2 3 12 91.72160721 0.02746915 + 94 dih 16 2 3 4 59.71647776 0.04213382 + 95 dih 16 2 3 12 241.12236664 0.06291377 + 96 dih 2 3 4 6 48.48139519 0.00524311 + 97 dih 2 3 4 5 169.90880483 0.00502005 + 98 dih 2 3 4 7 -70.48595946 0.00396636 + 99 dih 12 3 4 6 227.14245558 -0.01467649 + 100 dih 12 3 4 5 -11.43013478 -0.01489955 + 101 dih 12 3 4 7 108.17510093 -0.01595324 + 102 dih 2 1 8 16 250.09136540 0.10939632 + 103 dih 10 1 8 16 82.76031119 -0.09508534 + 104 dih 16 13 14 2 11.78542056 0.00308434 + 105 dih 2 1 16 15 161.01423790 -0.06473084 + 106 dih 2 1 16 18 281.55525611 -0.05919875 + 107 dih 2 1 16 17 41.22113637 -0.05407779 + 108 dih 2 1 16 8 123.25260768 -0.01579644 + 109 dih 2 1 16 14 101.03746728 0.02889789 + 110 dih 2 1 16 13 -33.35019358 -0.02825373 + 111 dih 8 1 16 15 37.76163022 -0.04893440 + 112 dih 8 1 16 18 158.30264843 -0.04340231 + 113 dih 8 1 16 17 277.96852868 -0.03828135 + 114 dih 8 1 16 2 236.74739232 0.01579644 + 115 dih 8 1 16 14 -22.21514041 0.04469433 + 116 dih 8 1 16 13 203.39719873 -0.01245729 + 117 dih 10 1 16 15 282.06546364 -0.06649540 + 118 dih 10 1 16 18 42.60648185 -0.06096331 + 119 dih 10 1 16 17 162.27236210 -0.05584235 + 120 dih 10 1 16 8 244.30383342 -0.01756100 + 121 dih 10 1 16 2 121.05122574 -0.00176456 + 122 dih 10 1 16 14 222.08869301 0.02713333 + 123 dih 10 1 16 13 87.70103215 -0.03001829 + 124 dih 1 8 16 15 219.19924305 -0.05270241 + 125 dih 1 8 16 18 -25.09751787 -0.02252373 + 126 dih 1 8 16 17 99.01774883 -0.07290513 + 127 dih 1 8 16 2 28.31049975 0.00162032 + 128 dih 1 8 16 14 8.31972748 0.03439908 + 129 dih 1 8 16 13 9.32378125 -0.00764815 + 130 dih 9 8 16 15 38.23514956 -0.05969343 + 131 dih 9 8 16 18 153.93838865 -0.02951474 + 132 dih 9 8 16 17 278.05365535 -0.07989615 + 133 dih 9 8 16 1 179.03590652 -0.00699102 + 134 dih 9 8 16 2 207.34640627 -0.00537070 + 135 dih 9 8 16 14 187.35563400 0.02740807 + 136 dih 9 8 16 13 188.35968777 -0.01463917 + 137 dih 1 2 14 13 226.62456317 0.06724339 + 138 dih 1 2 14 16 13.62028286 0.06012284 + 139 dih 3 2 14 13 -7.34638807 0.05355414 + 140 dih 3 2 14 16 139.64933162 0.04643358 + 141 dih 11 2 14 13 103.96377063 0.04179738 + 142 dih 11 2 14 16 250.95949032 0.03467682 + 143 dih 16 2 14 13 213.00428032 0.00712056 + 144 dih 1 2 16 15 -21.70262527 -0.04747032 + 145 dih 1 2 16 18 101.95947888 -0.07198422 + 146 dih 1 2 16 17 222.56110451 -0.05796556 + 147 dih 1 2 16 8 -33.71031365 -0.00542208 + 148 dih 1 2 16 14 -17.67190909 -0.05318310 + 149 dih 1 2 16 13 41.89335400 -0.02476415 + 150 dih 3 2 16 15 215.42948814 -0.05618566 + 151 dih 3 2 16 18 -20.90840771 -0.08069956 + 152 dih 3 2 16 17 99.69321792 -0.06668090 + 153 dih 3 2 16 1 237.13211341 -0.00871534 + 154 dih 3 2 16 8 203.42179977 -0.01413742 + 155 dih 3 2 16 14 219.46020433 -0.06189844 + 156 dih 3 2 16 13 -80.97453259 -0.03347949 + 157 dih 11 2 16 15 90.11787705 -0.01511090 + 158 dih 11 2 16 18 213.77998120 -0.03962479 + 159 dih 11 2 16 17 -25.61839317 -0.02560614 + 160 dih 11 2 16 1 111.82050232 0.03235942 + 161 dih 11 2 16 8 78.11018867 0.02693735 + 162 dih 11 2 16 14 94.14859323 -0.02082367 + 163 dih 11 2 16 13 153.71385632 0.00759527 + 164 dih 14 2 16 15 -4.03071619 0.00571278 + 165 dih 14 2 16 18 119.63138796 -0.01880112 + 166 dih 14 2 16 17 240.23301360 -0.00478247 + 167 dih 14 2 16 1 17.67190909 0.05318310 + 168 dih 14 2 16 8 -16.03840456 0.04776102 + 169 dih 14 2 16 13 59.56526309 0.02841895 + 170 dih 13 14 16 15 207.83173745 -0.00200531 + 171 dih 13 14 16 18 -31.06490209 -0.00589782 + 172 dih 13 14 16 17 88.85876568 -0.00756842 + 173 dih 13 14 16 1 -31.59213758 0.08548143 + 174 dih 13 14 16 8 178.19571863 0.07664436 + 175 dih 13 14 16 2 31.35725654 0.00351103 + 176 dih 2 14 16 15 176.47448091 -0.00551634 + 177 dih 2 14 16 18 297.57784136 -0.00940885 + 178 dih 2 14 16 17 57.50150914 -0.01107945 + 179 dih 2 14 16 1 297.05060587 0.08197040 + 180 dih 2 14 16 8 146.83846209 0.07313333 + 181 dih 2 14 16 13 -31.35725654 -0.00351103 + 182 dih 14 13 16 15 30.31393511 -0.00700846 + 183 dih 14 13 16 18 149.27052279 -0.00985182 + 184 dih 14 13 16 17 268.86185567 0.01331774 + 185 dih 14 13 16 1 14.84600349 0.02702043 + 186 dih 14 13 16 8 -0.94064147 0.03509423 + 187 dih 14 13 16 2 -91.78693568 0.03458673 + +---------------------------------------------------------------------- +Geometry Convergence after Step 117 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48683925 Hartree +energy change 0.00000914 0.00018000 T +constrained gradient max 0.00390181 0.00100000 F +constrained gradient rms 0.00102104 0.00066667 F +gradient max 0.00390181 +gradient rms 0.00102104 +cart. step max 0.02566509 0.01000000 F +cart. step rms 0.01081327 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.48660506 -0.75750546 0.10045423 + 2 C 1.44453676 -0.97126428 0.96039339 + 3 C 0.94237888 -0.03351332 1.96362876 + 4 C 1.53433888 1.42588527 2.01026735 + 5 F 0.82359563 2.21979167 2.83068027 + 6 F 1.56685100 2.01477575 0.77336590 + 7 F 2.83171513 1.38829666 2.47388821 + 8 C 2.83570613 -1.71091751 -0.89844513 + 9 N 3.11501852 -2.47335875 -1.73294675 + 10 H 2.97433667 0.20917778 0.02018687 + 11 H 0.93214660 -1.93048933 0.96730689 + 12 O 0.09750730 -0.33993623 2.79281960 + 13 I -1.81631046 0.83695258 -0.47779102 + 14 I -0.57074965 -0.72756635 -2.33880021 + 15 H 5.30700991 -1.44882300 0.62649931 + 16 C 4.64798038 -1.32952037 1.47879914 + 17 H 4.20973102 -2.21050293 1.93225819 + 18 H 4.62650281 -0.38984393 2.01687756 + +Total System Charge 0.00000 + + *** GOStep118 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.003208 0.000199 -0.004013 + 2 C -0.002070 -0.001297 0.002436 + 3 C -0.000368 -0.000095 0.000503 + 4 C -0.000019 0.000096 -0.000042 + 5 F 0.000009 -0.000002 -0.000111 + 6 F -0.000051 0.000057 -0.000041 + 7 F -0.000025 0.000006 -0.000003 + 8 C -0.000015 0.000886 0.000278 + 9 N 0.000113 -0.000607 -0.000612 + 10 H 0.000252 -0.000133 -0.000003 + 11 H -0.000353 0.000173 0.000175 + 12 O 0.000071 0.000075 0.000020 + 13 I -0.000093 0.000203 0.000133 + 14 I -0.000255 0.000000 0.000212 + 15 H 0.000030 -0.000105 0.000009 + 16 C -0.000486 0.000289 0.000967 + 17 H 0.000040 0.000106 0.000218 + 18 H 0.000010 0.000149 -0.000126 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.35883E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.53342E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.35883 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36787958 -0.02596908 + 2 bnd 2 3 0 0 1.46219719 0.01088939 + 3 bnd 3 4 0 0 1.57557482 0.00245580 + 4 bnd 4 6 0 0 1.37031903 -0.00175216 + 5 bnd 4 5 0 0 1.34481252 0.00054958 + 6 bnd 4 7 0 0 1.37823886 -0.00459202 + 7 bnd 1 8 0 0 1.42431247 -0.00043866 + 8 bnd 8 9 0 0 1.16435606 -0.00212223 + 9 bnd 1 10 0 0 1.08572623 0.00084945 + 10 bnd 2 11 0 0 1.08752203 0.00036220 + 11 bnd 3 12 0 0 1.22280842 -0.00701928 + 12 bnd 13 14 0 0 2.73175702 -0.00950231 + 13 bnd 15 16 0 0 1.08395942 -0.00139074 + 14 bnd 16 18 0 0 1.08304270 0.00029113 + 15 bnd 16 17 0 0 1.08342876 -0.00078725 + 16 bnd 1 16 0 0 2.62651462 0.48896256 + 17 bnd 8 16 0 0 3.01348504 0.22515036 + 18 bnd 2 14 0 0 3.87368640 0.05177966 + 19 bnd 2 16 0 0 3.26483430 0.34799095 + 20 bnd 14 16 0 0 6.49396308 0.36885206 + 21 bnd 13 16 0 0 7.09287714 0.27410661 + 22 ang 2 1 8 0 121.53456381 0.01047703 + 23 ang 2 1 10 0 121.85935677 0.01237968 + 24 ang 2 1 16 0 105.24550094 -0.04227980 + 25 ang 8 1 10 0 115.72403961 0.00533179 + 26 ang 8 1 16 0 91.17822214 -0.08623702 + 27 ang 10 1 16 0 82.12777995 -0.03840066 + 28 ang 1 2 3 0 126.35192492 -0.01726601 + 29 ang 1 2 11 0 120.05044508 0.01183007 + 30 ang 1 2 14 0 81.43517009 -0.05222750 + 31 ang 1 2 16 0 50.91166961 0.06526155 + 32 ang 3 2 11 0 113.54708244 0.00554482 + 33 ang 3 2 14 0 111.42881184 0.05615852 + 34 ang 3 2 16 0 107.36146748 -0.03272007 + 35 ang 11 2 14 0 79.38467709 0.00154682 + 36 ang 11 2 16 0 111.37672248 -0.02757873 + 37 ang 14 2 16 0 130.73844363 -0.00540022 + 38 ang 2 3 4 0 119.03354788 0.00298400 + 39 ang 2 3 12 0 122.80826774 -0.00297954 + 40 ang 4 3 12 0 118.14003277 -0.00047286 + 41 ang 3 4 6 0 112.34944073 0.00073609 + 42 ang 3 4 5 0 111.48823190 -0.00105233 + 43 ang 3 4 7 0 109.77714834 -0.00245128 + 44 ang 6 4 5 0 108.02911129 -0.00003418 + 45 ang 6 4 7 0 107.03894019 0.00186360 + 46 ang 5 4 7 0 107.96191250 0.00110973 + 47 ang 1 8 16 0 60.62206535 0.10795760 + 48 ang 9 8 16 0 120.26492828 -0.11210966 + 49 ang 14 13 16 0 66.26196467 0.02182807 + 50 ang 13 14 2 0 72.12298975 -0.02763206 + 51 ang 13 14 16 0 91.08987391 -0.01461777 + 52 ang 15 16 18 0 119.88044156 0.01287259 + 53 ang 15 16 17 0 119.04697116 0.00240570 + 54 ang 15 16 1 0 96.41081276 -0.02441457 + 55 ang 15 16 8 0 74.42077935 -0.00241634 + 56 ang 15 16 2 0 118.93248870 -0.04574721 + 57 ang 15 16 14 0 92.09536151 -0.05085455 + 58 ang 15 16 13 0 111.76630892 -0.05864641 + 59 ang 18 16 17 0 119.31054462 0.01472085 + 60 ang 18 16 1 0 93.17854043 -0.02642813 + 61 ang 18 16 8 0 119.32812326 -0.03629885 + 62 ang 18 16 2 0 87.94972052 -0.02375867 + 63 ang 18 16 14 0 101.28591107 -0.01309516 + 64 ang 18 16 13 0 81.60280190 -0.00879316 + 65 ang 17 16 1 0 93.66168503 -0.07150530 + 66 ang 17 16 8 0 89.08303569 -0.07382214 + 67 ang 17 16 2 0 76.04199601 -0.04845830 + 68 ang 17 16 14 0 89.79096247 -0.05843907 + 69 ang 17 16 13 0 89.72328895 -0.05141579 + 70 ang 1 16 14 0 8.10948285 0.00975810 + 71 ang 1 16 13 0 15.99998748 -0.03291919 + 72 ang 8 16 2 0 45.45637233 -0.04305282 + 73 ang 8 16 14 0 20.72137920 -0.04199920 + 74 ang 8 16 13 0 43.36072143 -0.05501182 + 75 ang 2 16 14 0 26.87017355 -0.00471261 + 76 ang 2 16 13 0 13.69768690 -0.01432149 + 77 dih 8 1 2 3 184.16225867 -0.11308430 + 78 dih 8 1 2 11 6.92213456 -0.11798280 + 79 dih 8 1 2 14 -65.47899491 -0.08918821 + 80 dih 8 1 2 16 101.08402024 -0.12931800 + 81 dih 10 1 2 3 -7.04992859 0.08604182 + 82 dih 10 1 2 11 175.70994730 0.08114332 + 83 dih 10 1 2 14 103.30881783 0.10993792 + 84 dih 10 1 2 16 269.87183298 0.06980812 + 85 dih 16 1 2 3 83.07823844 0.01623370 + 86 dih 16 1 2 11 265.83811432 0.01133520 + 87 dih 16 1 2 14 193.43698486 0.04012980 + 88 dih 1 2 3 4 6.22485305 -0.02205440 + 89 dih 1 2 3 12 187.80467714 0.00082030 + 90 dih 11 2 3 4 183.61906834 -0.01729809 + 91 dih 11 2 3 12 5.19889244 0.00557661 + 92 dih 14 2 3 4 271.04951335 0.00750258 + 93 dih 14 2 3 12 92.62933745 0.03037728 + 94 dih 16 2 3 4 60.05755551 0.03904048 + 95 dih 16 2 3 12 241.63737961 0.06191518 + 96 dih 2 3 4 6 48.44654858 0.01160383 + 97 dih 2 3 4 5 169.87872076 0.01133422 + 98 dih 2 3 4 7 -70.53401968 0.01041653 + 99 dih 12 3 4 6 226.94075117 -0.01028798 + 100 dih 12 3 4 5 -11.62707665 -0.01055758 + 101 dih 12 3 4 7 107.96018291 -0.01147527 + 102 dih 2 1 8 16 251.26441693 0.10231433 + 103 dih 10 1 8 16 81.82744796 -0.08629484 + 104 dih 16 13 14 2 12.08936525 0.00169042 + 105 dih 2 1 16 15 161.82107960 -0.03659615 + 106 dih 2 1 16 18 282.37431505 -0.03129278 + 107 dih 2 1 16 17 42.03444120 -0.02642043 + 108 dih 2 1 16 8 123.21690723 -0.02247778 + 109 dih 2 1 16 14 103.67250344 0.09673300 + 110 dih 2 1 16 13 -34.03554779 -0.00311784 + 111 dih 8 1 16 15 38.60417237 -0.01411837 + 112 dih 8 1 16 18 159.15740782 -0.00881500 + 113 dih 8 1 16 17 278.81753397 -0.00394265 + 114 dih 8 1 16 2 236.78309277 0.02247778 + 115 dih 8 1 16 14 -19.54440379 0.11921078 + 116 dih 8 1 16 13 202.74754498 0.01935994 + 117 dih 10 1 16 15 282.79244632 -0.03463112 + 118 dih 10 1 16 18 43.34568177 -0.02932775 + 119 dih 10 1 16 17 163.00580792 -0.02445540 + 120 dih 10 1 16 8 244.18827394 -0.02051275 + 121 dih 10 1 16 2 120.97136671 0.00196503 + 122 dih 10 1 16 14 224.64387015 0.09869803 + 123 dih 10 1 16 13 86.93581892 -0.00115281 + 124 dih 1 8 16 15 220.06706832 -0.01532107 + 125 dih 1 8 16 18 -24.04674266 0.00952633 + 126 dih 1 8 16 17 99.49829931 -0.04028100 + 127 dih 1 8 16 2 28.32636019 0.00238149 + 128 dih 1 8 16 14 7.66470932 0.04099575 + 129 dih 1 8 16 13 8.93028476 0.00273869 + 130 dih 9 8 16 15 39.05149770 -0.02590633 + 131 dih 9 8 16 18 154.93768672 -0.00105894 + 132 dih 9 8 16 17 278.48272869 -0.05086626 + 133 dih 9 8 16 1 178.98442938 -0.01058526 + 134 dih 9 8 16 2 207.31078957 -0.00820377 + 135 dih 9 8 16 14 186.64913870 0.03041048 + 136 dih 9 8 16 13 187.91471414 -0.00784657 + 137 dih 1 2 14 13 227.11771114 0.04750757 + 138 dih 1 2 14 16 13.77105472 0.07369167 + 139 dih 3 2 14 13 -7.09113358 0.02815876 + 140 dih 3 2 14 16 139.56221000 0.05434285 + 141 dih 11 2 14 13 104.19859727 0.01893332 + 142 dih 11 2 14 16 250.85194085 0.04511741 + 143 dih 16 2 14 13 213.34665642 -0.02618409 + 144 dih 1 2 16 15 -20.74736850 -0.02019532 + 145 dih 1 2 16 18 102.60688717 -0.04553572 + 146 dih 1 2 16 17 223.51472600 -0.02838848 + 147 dih 1 2 16 8 -33.68905714 -0.01171097 + 148 dih 1 2 16 14 -17.65392865 -0.07421461 + 149 dih 1 2 16 13 40.65529615 -0.06035377 + 150 dih 3 2 16 15 216.14913321 -0.01692591 + 151 dih 3 2 16 18 -20.49661112 -0.04226631 + 152 dih 3 2 16 17 100.41122771 -0.02511907 + 153 dih 3 2 16 1 236.89650171 0.00326941 + 154 dih 3 2 16 8 203.20744457 -0.00844156 + 155 dih 3 2 16 14 219.24257306 -0.07094521 + 156 dih 3 2 16 13 -82.44820214 -0.05708436 + 157 dih 11 2 16 15 91.26823139 0.01692665 + 158 dih 11 2 16 18 214.62248705 -0.00841375 + 159 dih 11 2 16 17 -24.46967411 0.00873349 + 160 dih 11 2 16 1 112.01559989 0.03712197 + 161 dih 11 2 16 8 78.32654275 0.02541100 + 162 dih 11 2 16 14 94.36167124 -0.03709265 + 163 dih 11 2 16 13 152.67089604 -0.02323180 + 164 dih 14 2 16 15 -3.09343985 0.05401929 + 165 dih 14 2 16 18 120.26081582 0.02867889 + 166 dih 14 2 16 17 241.16865466 0.04582614 + 167 dih 14 2 16 1 17.65392865 0.07421461 + 168 dih 14 2 16 8 -16.03512849 0.06250364 + 169 dih 14 2 16 13 58.30922480 0.01386084 + 170 dih 13 14 16 15 208.84212212 0.01136369 + 171 dih 13 14 16 18 -30.11651222 0.00563348 + 172 dih 13 14 16 17 89.78239565 0.00481965 + 173 dih 13 14 16 1 -28.79475789 0.13806968 + 174 dih 13 14 16 8 177.74305494 0.06158953 + 175 dih 13 14 16 2 31.55097532 -0.03072485 + 176 dih 2 14 16 15 177.29114680 0.04208853 + 177 dih 2 14 16 18 298.33251246 0.03635832 + 178 dih 2 14 16 17 58.23142032 0.03554449 + 179 dih 2 14 16 1 299.65426679 0.16879453 + 180 dih 2 14 16 8 146.19207962 0.09231437 + 181 dih 2 14 16 13 -31.55097532 0.03072485 + 182 dih 14 13 16 15 31.27081501 0.00658973 + 183 dih 14 13 16 18 150.17254655 0.00197609 + 184 dih 14 13 16 17 269.87967029 0.02398346 + 185 dih 14 13 16 1 14.27108769 0.03624101 + 186 dih 14 13 16 8 -1.16286315 0.02113494 + 187 dih 14 13 16 2 -92.89529387 -0.01412292 + +---------------------------------------------------------------------- +Geometry Convergence after Step 118 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48687865 Hartree +energy change -0.00003939 0.00018000 T +constrained gradient max 0.00401808 0.00100000 F +constrained gradient rms 0.00088394 0.00066667 F +gradient max 0.00401808 +gradient rms 0.00088394 +cart. step max 0.02639458 0.01000000 F +cart. step rms 0.00943686 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.50390076 -0.76369115 0.11529061 + 2 C 1.45250041 -0.97256250 0.96726305 + 3 C 0.94620608 -0.03146699 1.96352214 + 4 C 1.53989521 1.42708152 2.00828528 + 5 F 0.82613730 2.22484352 2.82227630 + 6 F 1.57943067 2.01130715 0.76920938 + 7 F 2.83535764 1.39006581 2.47855072 + 8 C 2.83779236 -1.71269992 -0.89420452 + 9 N 3.10471223 -2.47145502 -1.73573067 + 10 H 2.98472713 0.20578003 0.02799135 + 11 H 0.93847355 -1.93088637 0.97206012 + 12 O 0.09361199 -0.33235347 2.78767102 + 13 I -1.82434736 0.81617117 -0.46957032 + 14 I -0.55806855 -0.72038926 -2.34101886 + 15 H 5.29492038 -1.42623259 0.62105458 + 16 C 4.62742366 -1.32566446 1.46930826 + 17 H 4.20611887 -2.21991261 1.91287628 + 18 H 4.60010823 -0.39629661 2.02460785 + +Total System Charge 0.00000 + + *** GOStep119 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001983 0.000141 -0.001899 + 2 C -0.001410 -0.001211 0.000729 + 3 C -0.000044 0.000202 0.000117 + 4 C 0.000059 0.000183 -0.000100 + 5 F -0.000135 -0.000001 0.000015 + 6 F 0.000009 -0.000038 -0.000137 + 7 F 0.000079 -0.000078 0.000018 + 8 C -0.000572 0.000272 -0.000624 + 9 N -0.000035 -0.000128 -0.000102 + 10 H 0.000105 0.000008 0.000012 + 11 H -0.000234 0.000113 0.000123 + 12 O -0.000060 0.000036 0.000100 + 13 I -0.000204 0.000219 0.000347 + 14 I -0.000231 -0.000089 -0.000102 + 15 H 0.000069 -0.000146 0.000059 + 16 C 0.000678 0.000211 0.001603 + 17 H -0.000017 0.000108 0.000086 + 18 H -0.000039 0.000198 -0.000244 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.34371E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.11416E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34371 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36927973 -0.02175798 + 2 bnd 2 3 0 0 1.46100201 0.01038187 + 3 bnd 3 4 0 0 1.57538385 0.00241313 + 4 bnd 4 6 0 0 1.37047135 -0.00147786 + 5 bnd 4 5 0 0 1.34478843 0.00084636 + 6 bnd 4 7 0 0 1.37867424 -0.00397011 + 7 bnd 1 8 0 0 1.42519531 -0.00024808 + 8 bnd 8 9 0 0 1.16409698 -0.00205603 + 9 bnd 1 10 0 0 1.08567468 0.00107041 + 10 bnd 2 11 0 0 1.08748851 0.00040491 + 11 bnd 3 12 0 0 1.22338495 -0.00644790 + 12 bnd 13 14 0 0 2.73254453 -0.01088231 + 13 bnd 15 16 0 0 1.08406648 -0.00125944 + 14 bnd 16 18 0 0 1.08297200 0.00034264 + 15 bnd 16 17 0 0 1.08348054 -0.00088145 + 16 bnd 1 16 0 0 2.58041224 0.46617073 + 17 bnd 8 16 0 0 2.98977747 0.21096599 + 18 bnd 2 14 0 0 3.87952420 0.07837608 + 19 bnd 2 16 0 0 3.23370810 0.34004539 + 20 bnd 14 16 0 0 6.46330258 0.35691658 + 21 bnd 13 16 0 0 7.06909184 0.25646487 + 22 ang 2 1 8 0 121.26764185 0.00949854 + 23 ang 2 1 10 0 121.75665141 0.01192055 + 24 ang 2 1 16 0 105.79422622 -0.03713164 + 25 ang 8 1 10 0 115.71498238 0.00491605 + 26 ang 8 1 16 0 91.94051392 -0.08378922 + 27 ang 10 1 16 0 82.65764362 -0.03512467 + 28 ang 1 2 3 0 126.30714195 -0.01589005 + 29 ang 1 2 11 0 120.00726018 0.01104360 + 30 ang 1 2 14 0 81.80373735 -0.06099397 + 31 ang 1 2 16 0 50.16085500 0.05948029 + 32 ang 3 2 11 0 113.63001332 0.00495087 + 33 ang 3 2 14 0 111.10203584 0.06293925 + 34 ang 3 2 16 0 107.74062601 -0.02733126 + 35 ang 11 2 14 0 79.40174917 0.00414551 + 36 ang 11 2 16 0 111.54125797 -0.02758937 + 37 ang 14 2 16 0 130.41515471 -0.02034284 + 38 ang 2 3 4 0 119.02251582 0.00247540 + 39 ang 2 3 12 0 122.85091103 -0.00289697 + 40 ang 4 3 12 0 118.11214139 -0.00002304 + 41 ang 3 4 6 0 112.32511190 0.00025630 + 42 ang 3 4 5 0 111.49438927 -0.00201978 + 43 ang 3 4 7 0 109.81246259 -0.00351122 + 44 ang 6 4 5 0 108.04007792 0.00112021 + 45 ang 6 4 7 0 107.02176964 0.00233730 + 46 ang 5 4 7 0 107.94993920 0.00212522 + 47 ang 1 8 16 0 59.60789673 0.10413748 + 48 ang 9 8 16 0 121.23846670 -0.10896790 + 49 ang 14 13 16 0 66.07946802 0.02267951 + 50 ang 13 14 2 0 72.10238594 -0.03506561 + 51 ang 13 14 16 0 91.18578823 -0.01590991 + 52 ang 15 16 18 0 119.75942828 0.01171454 + 53 ang 15 16 17 0 118.89433738 0.00321347 + 54 ang 15 16 1 0 96.68026754 -0.02261206 + 55 ang 15 16 8 0 74.81057153 -0.00247873 + 56 ang 15 16 2 0 119.55038298 -0.03517598 + 57 ang 15 16 14 0 92.37248685 -0.05132717 + 58 ang 15 16 13 0 112.05265176 -0.05979926 + 59 ang 18 16 17 0 119.24587408 0.01448109 + 60 ang 18 16 1 0 93.52053243 -0.02750399 + 61 ang 18 16 8 0 120.08889934 -0.02699861 + 62 ang 18 16 2 0 87.77272561 -0.03267821 + 63 ang 18 16 14 0 101.63548022 -0.01567999 + 64 ang 18 16 13 0 81.81350854 -0.01419924 + 65 ang 17 16 1 0 94.27666755 -0.06981597 + 66 ang 17 16 8 0 89.08539612 -0.08089929 + 67 ang 17 16 2 0 76.81520681 -0.04745907 + 68 ang 17 16 14 0 90.38235943 -0.05270572 + 69 ang 17 16 13 0 90.42785873 -0.04209963 + 70 ang 1 16 14 0 8.11679740 0.00768654 + 71 ang 1 16 13 0 16.05830103 -0.03790510 + 72 ang 8 16 2 0 45.86914951 -0.04120781 + 73 ang 8 16 14 0 20.90665984 -0.04853502 + 74 ang 8 16 13 0 43.62158220 -0.05867521 + 75 ang 2 16 14 0 27.19380990 0.00395242 + 76 ang 2 16 13 0 13.65167001 -0.01466525 + 77 dih 8 1 2 3 185.36803988 -0.10467333 + 78 dih 8 1 2 11 8.25978205 -0.10936462 + 79 dih 8 1 2 14 -64.41681746 -0.07861650 + 80 dih 8 1 2 16 102.29439767 -0.12332526 + 81 dih 10 1 2 3 -8.00874469 0.08135360 + 82 dih 10 1 2 11 174.88299748 0.07666232 + 83 dih 10 1 2 14 102.20639796 0.10741043 + 84 dih 10 1 2 16 268.91761310 0.06270168 + 85 dih 16 1 2 3 83.07364221 0.01865192 + 86 dih 16 1 2 11 265.96538438 0.01396064 + 87 dih 16 1 2 14 193.28878487 0.04470875 + 88 dih 1 2 3 4 6.46513985 -0.01848058 + 89 dih 1 2 3 12 187.87426455 0.00322588 + 90 dih 11 2 3 4 183.73194369 -0.01392569 + 91 dih 11 2 3 12 5.14106839 0.00778078 + 92 dih 14 2 3 4 271.07568197 0.01640198 + 93 dih 14 2 3 12 92.48480667 0.03810845 + 94 dih 16 2 3 4 59.62389834 0.03881647 + 95 dih 16 2 3 12 241.03302304 0.06052293 + 96 dih 2 3 4 6 48.47801259 0.00593428 + 97 dih 2 3 4 5 169.91149533 0.00612679 + 98 dih 2 3 4 7 -70.48907243 0.00515357 + 99 dih 12 3 4 6 227.13590708 -0.01484591 + 100 dih 12 3 4 5 -11.43061018 -0.01465340 + 101 dih 12 3 4 7 108.16882207 -0.01562662 + 102 dih 2 1 8 16 250.17234413 0.09486371 + 103 dih 10 1 8 16 82.78400250 -0.08138022 + 104 dih 16 13 14 2 11.89748582 0.00458235 + 105 dih 2 1 16 15 162.97616317 -0.01235197 + 106 dih 2 1 16 18 283.50040786 -0.00813663 + 107 dih 2 1 16 17 43.19980664 -0.00341976 + 108 dih 2 1 16 8 123.31863339 -0.02195473 + 109 dih 2 1 16 14 104.71413587 0.13859600 + 110 dih 2 1 16 13 -33.34277780 -0.00028810 + 111 dih 8 1 16 15 39.65752978 0.00960277 + 112 dih 8 1 16 18 160.18177447 0.01381810 + 113 dih 8 1 16 17 279.88117325 0.01853497 + 114 dih 8 1 16 2 236.68136661 0.02195473 + 115 dih 8 1 16 14 -18.60449751 0.16055073 + 116 dih 8 1 16 13 203.33858881 0.02166663 + 117 dih 10 1 16 15 283.97608711 -0.00988901 + 118 dih 10 1 16 18 44.50033179 -0.00567368 + 119 dih 10 1 16 17 164.19973057 -0.00095681 + 120 dih 10 1 16 8 244.31855732 -0.01949178 + 121 dih 10 1 16 2 120.99992393 0.00246295 + 122 dih 10 1 16 14 225.71405981 0.14105895 + 123 dih 10 1 16 13 87.65714614 0.00217485 + 124 dih 1 8 16 15 221.05705351 0.01017017 + 125 dih 1 8 16 18 -23.02286598 0.03088901 + 126 dih 1 8 16 17 100.72002797 -0.01783372 + 127 dih 1 8 16 2 28.31828815 0.00198463 + 128 dih 1 8 16 14 7.25180743 0.03561670 + 129 dih 1 8 16 13 9.13978635 0.00244037 + 130 dih 9 8 16 15 40.07303703 -0.00268127 + 131 dih 9 8 16 18 155.99311754 0.01803758 + 132 dih 9 8 16 17 279.73601149 -0.03068516 + 133 dih 9 8 16 1 179.01598352 -0.01285144 + 134 dih 9 8 16 2 207.33427167 -0.01086681 + 135 dih 9 8 16 14 186.26779095 0.02276527 + 136 dih 9 8 16 13 188.15576987 -0.01041106 + 137 dih 1 2 14 13 226.16219982 0.03548998 + 138 dih 1 2 14 16 13.40397098 0.06999375 + 139 dih 3 2 14 13 -7.98961295 0.01663900 + 140 dih 3 2 14 16 139.25215821 0.05114276 + 141 dih 11 2 14 13 103.41108663 0.00517128 + 142 dih 11 2 14 16 250.65285779 0.03967504 + 143 dih 16 2 14 13 212.75822884 -0.03450376 + 144 dih 1 2 16 15 -19.52765765 0.00248204 + 145 dih 1 2 16 18 103.76807858 -0.02340587 + 146 dih 1 2 16 17 224.51697060 -0.00378880 + 147 dih 1 2 16 8 -33.68719625 -0.01197147 + 148 dih 1 2 16 14 -17.38672042 -0.07220205 + 149 dih 1 2 16 13 40.10494636 -0.08008889 + 150 dih 3 2 16 15 217.60347959 0.00744964 + 151 dih 3 2 16 18 -19.10078418 -0.01843827 + 152 dih 3 2 16 17 101.64810784 0.00117880 + 153 dih 3 2 16 1 237.13113724 0.00496760 + 154 dih 3 2 16 8 203.44394099 -0.00700387 + 155 dih 3 2 16 14 219.74441682 -0.06723445 + 156 dih 3 2 16 13 -82.76391640 -0.07512130 + 157 dih 11 2 16 15 92.24218660 0.03841194 + 158 dih 11 2 16 18 215.53792283 0.01252403 + 159 dih 11 2 16 17 -23.71318514 0.03214110 + 160 dih 11 2 16 1 111.76984425 0.03592990 + 161 dih 11 2 16 8 78.08264800 0.02395843 + 162 dih 11 2 16 14 94.38312384 -0.03627215 + 163 dih 11 2 16 13 151.87479061 -0.04415900 + 164 dih 14 2 16 15 -2.14093724 0.07468409 + 165 dih 14 2 16 18 121.15479899 0.04879618 + 166 dih 14 2 16 17 241.90369102 0.06841325 + 167 dih 14 2 16 1 17.38672042 0.07220205 + 168 dih 14 2 16 8 -16.30047584 0.06023058 + 169 dih 14 2 16 13 57.49166677 -0.00788684 + 170 dih 13 14 16 15 209.13487898 0.02381878 + 171 dih 13 14 16 18 -29.81822882 0.01620646 + 172 dih 13 14 16 17 90.19460369 0.01648659 + 173 dih 13 14 16 1 -28.58137104 0.16805320 + 174 dih 13 14 16 8 176.62837008 0.04589620 + 175 dih 13 14 16 2 30.99882095 -0.03986092 + 176 dih 2 14 16 15 178.13605803 0.06367970 + 177 dih 2 14 16 18 299.18295023 0.05606738 + 178 dih 2 14 16 17 59.19578274 0.05634751 + 179 dih 2 14 16 1 300.41980801 0.20791412 + 180 dih 2 14 16 8 145.62954913 0.08575711 + 181 dih 2 14 16 13 -30.99882095 0.03986092 + 182 dih 14 13 16 15 31.65802285 0.01995886 + 183 dih 14 13 16 18 150.52486295 0.01120891 + 184 dih 14 13 16 17 270.03171270 0.03310287 + 185 dih 14 13 16 1 14.13401282 0.02629930 + 186 dih 14 13 16 8 -1.74323721 0.00868030 + 187 dih 14 13 16 2 -94.26390690 -0.04587117 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 119 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48691654 Hartree +energy change -0.00003789 0.00018000 T +constrained gradient max 0.00198439 0.00100000 F +constrained gradient rms 0.00054633 0.00066667 T +gradient max 0.00198439 +gradient rms 0.00054633 +cart. step max 0.02605005 0.01000000 F +cart. step rms 0.00919573 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.50817904 -0.76520340 0.12606029 + 2 C 1.45512126 -0.97103254 0.97384671 + 3 C 0.94887337 -0.02715202 1.96650626 + 4 C 1.54515712 1.43033759 2.00929939 + 5 F 0.83464124 2.23040328 2.82370680 + 6 F 1.58334402 2.01368732 0.76977651 + 7 F 2.84162850 1.39265400 2.47715101 + 8 C 2.83507242 -1.71338922 -0.88745796 + 9 N 3.09613929 -2.47169517 -1.73098189 + 10 H 2.98542215 0.20553012 0.03405570 + 11 H 0.94042292 -1.92897124 0.97892722 + 12 O 0.09318749 -0.32355418 2.78938682 + 13 I -1.82589681 0.79025519 -0.47280729 + 14 I -0.54264649 -0.71887608 -2.35664332 + 15 H 5.28794191 -1.40119014 0.61400058 + 16 C 4.61506861 -1.32561480 1.46067167 + 17 H 4.20817515 -2.23495347 1.88682623 + 18 H 4.57906936 -0.40959699 2.03711782 + +Total System Charge 0.00000 + + *** GOStep120 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001900 -0.000207 0.001749 + 2 C 0.001858 -0.000632 -0.002462 + 3 C 0.000357 0.000247 -0.000396 + 4 C -0.000078 -0.000206 -0.000069 + 5 F 0.000054 0.000121 -0.000096 + 6 F 0.000089 0.000030 0.000127 + 7 F -0.000032 0.000088 -0.000040 + 8 C -0.000810 -0.000096 -0.000874 + 9 N -0.000148 0.000130 0.000180 + 10 H -0.000050 -0.000021 0.000112 + 11 H -0.000028 0.000037 -0.000040 + 12 O 0.000012 0.000086 0.000063 + 13 I -0.000382 0.000355 0.000616 + 14 I -0.000101 -0.000288 -0.000495 + 15 H 0.000096 -0.000188 0.000074 + 16 C 0.001217 0.000295 0.001820 + 17 H -0.000065 0.000102 0.000046 + 18 H -0.000089 0.000148 -0.000316 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.36065E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.36065 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36749337 0.02739673 + 2 bnd 2 3 0 0 1.46033228 -0.01093333 + 3 bnd 3 4 0 0 1.57532902 -0.00232539 + 4 bnd 4 6 0 0 1.37046419 0.00166661 + 5 bnd 4 5 0 0 1.34469229 -0.00079897 + 6 bnd 4 7 0 0 1.37881951 0.00442345 + 7 bnd 1 8 0 0 1.42588038 0.00295872 + 8 bnd 8 9 0 0 1.16392287 0.00187513 + 9 bnd 1 10 0 0 1.08561014 -0.00088037 + 10 bnd 2 11 0 0 1.08746805 -0.00032515 + 11 bnd 3 12 0 0 1.22359510 0.00685595 + 12 bnd 13 14 0 0 2.73368739 0.00035750 + 13 bnd 15 16 0 0 1.08412270 0.00131092 + 14 bnd 16 18 0 0 1.08290107 -0.00027711 + 15 bnd 16 17 0 0 1.08354363 0.00107718 + 16 bnd 1 16 0 0 2.55621442 -0.48982467 + 17 bnd 8 16 0 0 2.97194687 -0.25183947 + 18 bnd 2 14 0 0 3.89189192 -0.01916119 + 19 bnd 2 16 0 0 3.21682986 -0.35058886 + 20 bnd 14 16 0 0 6.44531231 -0.38230409 + 21 bnd 13 16 0 0 7.04991363 -0.29774206 + 22 ang 2 1 8 0 121.13917409 -0.00930864 + 23 ang 2 1 10 0 121.71240282 -0.01230922 + 24 ang 2 1 16 0 106.14229942 0.04094212 + 25 ang 8 1 10 0 115.69577509 -0.00495651 + 26 ang 8 1 16 0 92.08410543 0.07494029 + 27 ang 10 1 16 0 82.98951123 0.04144119 + 28 ang 1 2 3 0 126.23403502 0.01906914 + 29 ang 1 2 11 0 119.99703304 -0.01476799 + 30 ang 1 2 14 0 81.66303950 0.03206707 + 31 ang 1 2 16 0 49.75674096 -0.06449558 + 32 ang 3 2 11 0 113.70994695 -0.00438066 + 33 ang 3 2 14 0 111.21507786 -0.04243260 + 34 ang 3 2 16 0 107.99355953 0.03754565 + 35 ang 11 2 14 0 79.52065428 0.00534878 + 36 ang 11 2 16 0 111.53844725 0.02204080 + 37 ang 14 2 16 0 129.85797670 -0.01572390 + 38 ang 2 3 4 0 119.02851638 -0.00336881 + 39 ang 2 3 12 0 122.88804668 0.00338327 + 40 ang 4 3 12 0 118.07018529 0.00046129 + 41 ang 3 4 6 0 112.32103537 -0.00129113 + 42 ang 3 4 5 0 111.52610236 0.00148419 + 43 ang 3 4 7 0 109.86706032 0.00328481 + 44 ang 6 4 5 0 108.01366975 -0.00024029 + 45 ang 6 4 7 0 106.99730672 -0.00186644 + 46 ang 5 4 7 0 107.91379617 -0.00157584 + 47 ang 1 8 16 0 59.26558909 -0.09951924 + 48 ang 9 8 16 0 121.55195082 0.10112285 + 49 ang 14 13 16 0 66.07351098 -0.02039589 + 50 ang 13 14 2 0 71.76073699 0.01800955 + 51 ang 13 14 16 0 91.11575370 0.01315007 + 52 ang 15 16 18 0 119.69125068 -0.01214324 + 53 ang 15 16 17 0 118.79797591 -0.00135190 + 54 ang 15 16 1 0 96.83996084 0.02042223 + 55 ang 15 16 8 0 75.26155325 -0.00505556 + 56 ang 15 16 2 0 119.94579796 0.05204036 + 57 ang 15 16 14 0 92.33210127 0.04197125 + 58 ang 15 16 13 0 111.94933852 0.04809933 + 59 ang 18 16 17 0 119.21271240 -0.01587795 + 60 ang 18 16 1 0 93.73120966 0.03013218 + 61 ang 18 16 8 0 120.73328344 0.05401056 + 62 ang 18 16 2 0 87.40150357 0.01747170 + 63 ang 18 16 14 0 102.06606719 0.01591329 + 64 ang 18 16 13 0 82.05304309 0.00712564 + 65 ang 17 16 1 0 94.57805075 0.06923000 + 66 ang 17 16 8 0 88.64371793 0.06085764 + 67 ang 17 16 2 0 77.47563153 0.04554392 + 68 ang 17 16 14 0 90.65516803 0.06219975 + 69 ang 17 16 13 0 90.95423693 0.06111378 + 70 ang 1 16 14 0 8.33941147 -0.01158228 + 71 ang 1 16 13 0 15.84214916 0.02368571 + 72 ang 8 16 2 0 46.08975711 0.04547423 + 73 ang 8 16 14 0 20.78076492 0.03282302 + 74 ang 8 16 13 0 43.55379646 0.04858116 + 75 ang 2 16 14 0 27.61471074 0.01663166 + 76 ang 2 16 13 0 13.57705727 0.01453632 + 77 dih 8 1 2 3 185.85148091 0.10510855 + 78 dih 8 1 2 11 8.82790284 0.10870571 + 79 dih 8 1 2 14 -63.90350396 0.08326933 + 80 dih 8 1 2 16 102.65622553 0.11503939 + 81 dih 10 1 2 3 -8.49435075 -0.08260733 + 82 dih 10 1 2 11 174.48207117 -0.07901017 + 83 dih 10 1 2 14 101.75066437 -0.10444655 + 84 dih 10 1 2 16 268.31039386 -0.07267649 + 85 dih 16 1 2 3 83.19525538 -0.00993084 + 86 dih 16 1 2 11 266.17167731 -0.00633368 + 87 dih 16 1 2 14 193.44027051 -0.03177006 + 88 dih 1 2 3 4 6.52251536 0.01545670 + 89 dih 1 2 3 12 187.87338501 -0.00777565 + 90 dih 11 2 3 4 183.70727710 0.01186840 + 91 dih 11 2 3 12 5.05814675 -0.01136395 + 92 dih 14 2 3 4 271.26507575 0.00025634 + 93 dih 14 2 3 12 92.61594541 -0.02297602 + 94 dih 16 2 3 4 59.35828840 -0.04170549 + 95 dih 16 2 3 12 240.70915806 -0.06493784 + 96 dih 2 3 4 6 48.72044536 -0.00182264 + 97 dih 2 3 4 5 170.13972507 -0.00199295 + 98 dih 2 3 4 7 -70.24983280 -0.00082678 + 99 dih 12 3 4 6 227.43486475 0.02041707 + 100 dih 12 3 4 5 -11.14585554 0.02024676 + 101 dih 12 3 4 7 108.46458659 0.02141293 + 102 dih 2 1 8 16 249.69434964 -0.09383805 + 103 dih 10 1 8 16 83.22188178 0.08403541 + 104 dih 16 13 14 2 11.71682561 0.00332859 + 105 dih 2 1 16 15 164.37999732 0.06410885 + 106 dih 2 1 16 18 284.89465896 0.05956342 + 107 dih 2 1 16 17 44.62227752 0.05360860 + 108 dih 2 1 16 8 123.31436355 0.01995666 + 109 dih 2 1 16 14 106.77249669 -0.03651282 + 110 dih 2 1 16 13 -32.61130115 0.00402310 + 111 dih 8 1 16 15 41.06563377 0.04415219 + 112 dih 8 1 16 18 161.58029541 0.03960675 + 113 dih 8 1 16 17 281.30791396 0.03365193 + 114 dih 8 1 16 2 236.68563645 -0.01995666 + 115 dih 8 1 16 14 -16.54186686 -0.05646949 + 116 dih 8 1 16 13 204.07433530 -0.01593356 + 117 dih 10 1 16 15 285.42832629 0.06293811 + 118 dih 10 1 16 18 45.94298793 0.05839268 + 119 dih 10 1 16 17 165.67060649 0.05243786 + 120 dih 10 1 16 8 244.36269252 0.01878593 + 121 dih 10 1 16 2 121.04832897 -0.00117074 + 122 dih 10 1 16 14 227.82082566 -0.03768356 + 123 dih 10 1 16 13 88.43702782 0.00285237 + 124 dih 1 8 16 15 222.41056048 0.04743411 + 125 dih 1 8 16 18 -21.51987613 0.01694401 + 126 dih 1 8 16 17 102.11373245 0.06828371 + 127 dih 1 8 16 2 28.27255854 -0.00213817 + 128 dih 1 8 16 14 6.68379135 -0.04680041 + 129 dih 1 8 16 13 9.30058534 -0.00366798 + 130 dih 9 8 16 15 41.47236597 0.05543510 + 131 dih 9 8 16 18 157.54192937 0.02494500 + 132 dih 9 8 16 17 281.17553794 0.07628470 + 133 dih 9 8 16 1 179.06180549 0.00800099 + 134 dih 9 8 16 2 207.33436403 0.00586281 + 135 dih 9 8 16 14 185.74559685 -0.03879943 + 136 dih 9 8 16 13 188.36239083 0.00433301 + 137 dih 1 2 14 13 225.36516001 -0.05568030 + 138 dih 1 2 14 16 13.36310326 -0.07347509 + 139 dih 3 2 14 13 -8.90648427 -0.03719750 + 140 dih 3 2 14 16 139.09145897 -0.05499229 + 141 dih 11 2 14 13 102.61536899 -0.02987653 + 142 dih 11 2 14 16 250.61331224 -0.04767132 + 143 dih 16 2 14 13 212.00205676 0.01779479 + 144 dih 1 2 16 15 -17.97059725 0.04822036 + 145 dih 1 2 16 18 105.12822367 0.07434850 + 146 dih 1 2 16 17 225.82845066 0.05745584 + 147 dih 1 2 16 8 -33.79060767 0.00861369 + 148 dih 1 2 16 14 -17.43293556 0.07307326 + 149 dih 1 2 16 13 38.80822757 0.02539278 + 150 dih 3 2 16 15 219.39344287 0.04616612 + 151 dih 3 2 16 18 -17.50773620 0.07229426 + 152 dih 3 2 16 17 103.19249079 0.05540160 + 153 dih 3 2 16 1 237.36404013 -0.00205424 + 154 dih 3 2 16 8 203.57343246 0.00655945 + 155 dih 3 2 16 14 219.93110457 0.07101901 + 156 dih 3 2 16 13 -83.82773231 0.02333854 + 157 dih 11 2 16 15 93.75168077 0.01134033 + 158 dih 11 2 16 18 216.85050169 0.03746847 + 159 dih 11 2 16 17 -22.44927131 0.02057581 + 160 dih 11 2 16 1 111.72227802 -0.03688003 + 161 dih 11 2 16 8 77.93167035 -0.02826634 + 162 dih 11 2 16 14 94.28934247 0.03619323 + 163 dih 11 2 16 13 150.53050559 -0.01148725 + 164 dih 14 2 16 15 -0.53766170 -0.02485290 + 165 dih 14 2 16 18 122.56115923 0.00127525 + 166 dih 14 2 16 17 243.26138622 -0.01561741 + 167 dih 14 2 16 1 17.43293556 -0.07307326 + 168 dih 14 2 16 8 -16.35767211 -0.06445957 + 169 dih 14 2 16 13 56.24116312 -0.04768048 + 170 dih 13 14 16 15 209.76021180 0.00810724 + 171 dih 13 14 16 18 -29.19942619 0.01223874 + 172 dih 13 14 16 17 90.90360145 0.01300706 + 173 dih 13 14 16 1 -27.28322070 -0.08728104 + 174 dih 13 14 16 8 175.34569242 -0.07814424 + 175 dih 13 14 16 2 30.22647908 0.02136130 + 176 dih 2 14 16 15 179.53373272 -0.01325406 + 177 dih 2 14 16 18 300.57409473 -0.00912256 + 178 dih 2 14 16 17 60.67712237 -0.00835424 + 179 dih 2 14 16 1 302.49030022 -0.10864234 + 180 dih 2 14 16 8 145.11921334 -0.09950553 + 181 dih 2 14 16 13 -30.22647908 -0.02136130 + 182 dih 14 13 16 15 32.32488386 0.01346225 + 183 dih 14 13 16 18 151.20357925 0.01545007 + 184 dih 14 13 16 17 270.57893697 -0.00839213 + 185 dih 14 13 16 1 14.09553072 -0.04608485 + 186 dih 14 13 16 8 -2.39462467 -0.03511365 + 187 dih 14 13 16 2 -96.27437597 -0.03030890 + Increase Hessian eigenvalue threshold to 4.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 120 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48697693 Hartree +energy change -0.00006039 0.00018000 T +constrained gradient max 0.00247087 0.00100000 F +constrained gradient rms 0.00067592 0.00066667 F +gradient max 0.00247087 +gradient rms 0.00067592 +cart. step max 0.02515402 0.01000000 F +cart. step rms 0.01055411 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.48389797 -0.75615019 0.12052529 + 2 C 1.44367259 -0.96588308 0.97514497 + 3 C 0.94478017 -0.02283110 1.97383495 + 4 C 1.54200506 1.43458630 2.01469928 + 5 F 0.83790295 2.23261231 2.83681472 + 6 F 1.57022543 2.02010373 0.77603124 + 7 F 2.84180547 1.39420192 2.47203457 + 8 C 2.82275089 -1.70920951 -0.88316531 + 9 N 3.09466703 -2.47076213 -1.72011282 + 10 H 2.96749711 0.21202915 0.03327907 + 11 H 0.93018467 -1.92449978 0.98470522 + 12 O 0.09788136 -0.32182155 2.80400608 + 13 I -1.81385459 0.78655134 -0.49796131 + 14 I -0.53820425 -0.73219094 -2.38118166 + 15 H 5.30310304 -1.40303801 0.60870729 + 16 C 4.63839279 -1.33507456 1.46228242 + 17 H 4.22349007 -2.24571285 1.87767268 + 18 H 4.59870278 -0.42127282 2.04212586 + +Total System Charge 0.00000 + + *** GOStep121 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.003579 -0.000906 0.003981 + 2 C 0.004651 -0.000048 -0.004101 + 3 C 0.000717 0.000133 -0.000839 + 4 C -0.000038 0.000063 -0.000119 + 5 F -0.000118 0.000049 0.000062 + 6 F 0.000109 -0.000127 -0.000068 + 7 F 0.000061 -0.000025 0.000016 + 8 C -0.000639 -0.000287 -0.000642 + 9 N -0.000323 0.000672 0.000700 + 10 H -0.000193 0.000103 -0.000026 + 11 H -0.000015 0.000020 -0.000051 + 12 O -0.000015 -0.000081 0.000210 + 13 I -0.000649 0.000719 0.000845 + 14 I 0.000204 -0.000643 -0.000816 + 15 H 0.000083 -0.000142 0.000085 + 16 C -0.000285 0.000299 0.000858 + 17 H 0.000018 0.000104 0.000117 + 18 H 0.000012 0.000097 -0.000212 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.002) has overlap with TSRC: 0.36785E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.77968E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.36785 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36250928 -0.01340065 + 2 bnd 2 3 0 0 1.46137687 0.01288128 + 3 bnd 3 4 0 0 1.57556749 0.00240283 + 4 bnd 4 6 0 0 1.37037424 -0.00187288 + 5 bnd 4 5 0 0 1.34479705 0.00052487 + 6 bnd 4 7 0 0 1.37850193 -0.00470383 + 7 bnd 1 8 0 0 1.42496954 -0.00176936 + 8 bnd 8 9 0 0 1.16377915 0.00135970 + 9 bnd 1 10 0 0 1.08574918 0.00078250 + 10 bnd 2 11 0 0 1.08752343 0.00035874 + 11 bnd 3 12 0 0 1.22303598 -0.00678688 + 12 bnd 13 14 0 0 2.73502848 -0.00242718 + 13 bnd 15 16 0 0 1.08399688 -0.00123738 + 14 bnd 16 18 0 0 1.08297153 0.00049017 + 15 bnd 16 17 0 0 1.08349224 -0.00085821 + 16 bnd 1 16 0 0 2.60332740 0.50748218 + 17 bnd 8 16 0 0 2.98959153 0.25025717 + 18 bnd 2 14 0 0 3.90478890 -0.00318741 + 19 bnd 2 16 0 0 3.25266697 0.36038905 + 20 bnd 14 16 0 0 6.47555726 0.36525139 + 21 bnd 13 16 0 0 7.06932445 0.26043197 + 22 ang 2 1 8 0 121.35890885 0.01882264 + 23 ang 2 1 10 0 121.85127913 0.00902773 + 24 ang 2 1 16 0 105.92182713 -0.04846314 + 25 ang 8 1 10 0 115.71460669 0.00208824 + 26 ang 8 1 16 0 91.00247748 -0.08233583 + 27 ang 10 1 16 0 82.59392031 -0.04740023 + 28 ang 1 2 3 0 126.15342000 -0.00875612 + 29 ang 1 2 11 0 120.11108750 0.00929770 + 30 ang 1 2 14 0 80.74348958 -0.04524536 + 31 ang 1 2 16 0 50.32358658 0.06946828 + 32 ang 3 2 11 0 113.68008812 -0.00039600 + 33 ang 3 2 14 0 112.05588395 0.04003627 + 34 ang 3 2 16 0 107.83045637 -0.03757349 + 35 ang 11 2 14 0 79.66888500 0.00707865 + 36 ang 11 2 16 0 111.24668405 -0.02162138 + 37 ang 14 2 16 0 129.34813992 0.01324790 + 38 ang 2 3 4 0 119.02865637 0.00218316 + 39 ang 2 3 12 0 122.85445498 -0.00366653 + 40 ang 4 3 12 0 118.09966583 0.00102474 + 41 ang 3 4 6 0 112.30830604 0.00254476 + 42 ang 3 4 5 0 111.48823831 -0.00052459 + 43 ang 3 4 7 0 109.81100049 -0.00336897 + 44 ang 6 4 5 0 108.04774243 -0.00114714 + 45 ang 6 4 7 0 107.03624839 0.00129597 + 46 ang 5 4 7 0 107.95386683 0.00128243 + 47 ang 1 8 16 0 60.53586154 0.10660367 + 48 ang 9 8 16 0 120.27850612 -0.10929803 + 49 ang 14 13 16 0 66.33280460 0.02382485 + 50 ang 13 14 2 0 71.22324080 -0.01718652 + 51 ang 13 14 16 0 90.90929593 -0.01767346 + 52 ang 15 16 18 0 119.80061385 0.01301021 + 53 ang 15 16 17 0 118.94740493 0.00115751 + 54 ang 15 16 1 0 96.63714835 -0.02301295 + 55 ang 15 16 8 0 75.33267589 0.00236106 + 56 ang 15 16 2 0 119.43690526 -0.05456989 + 57 ang 15 16 14 0 91.64270924 -0.03911579 + 58 ang 15 16 13 0 111.10923198 -0.04420901 + 59 ang 18 16 17 0 119.33231025 0.01580972 + 60 ang 18 16 1 0 93.32408376 -0.02877900 + 61 ang 18 16 8 0 120.22490262 -0.05661783 + 62 ang 18 16 2 0 87.04320989 -0.01413342 + 63 ang 18 16 14 0 102.11846550 -0.02238926 + 64 ang 18 16 13 0 82.05510077 -0.01436776 + 65 ang 17 16 1 0 93.87532568 -0.07045800 + 66 ang 17 16 8 0 87.88152181 -0.05800200 + 67 ang 17 16 2 0 77.09734496 -0.04931333 + 68 ang 17 16 14 0 89.98172630 -0.06109801 + 69 ang 17 16 13 0 90.51798003 -0.06014611 + 70 ang 1 16 14 0 8.81285070 0.00410580 + 71 ang 1 16 13 0 15.20204578 -0.01918720 + 72 ang 8 16 2 0 45.58954515 -0.04164706 + 73 ang 8 16 14 0 20.03314572 -0.02812589 + 74 ang 8 16 13 0 42.75245473 -0.04222584 + 75 ang 2 16 14 0 27.79490087 -0.01608625 + 76 ang 2 16 13 0 13.57991047 -0.00445272 + 77 dih 8 1 2 3 184.74431541 -0.12042145 + 78 dih 8 1 2 11 7.62949029 -0.12682012 + 79 dih 8 1 2 14 -64.63856160 -0.10857444 + 80 dih 8 1 2 16 101.25374167 -0.12550963 + 81 dih 10 1 2 3 -7.62234270 0.09073099 + 82 dih 10 1 2 11 175.26283218 0.08433232 + 83 dih 10 1 2 14 102.99478030 0.10257799 + 84 dih 10 1 2 16 268.88708356 0.08564280 + 85 dih 16 1 2 3 83.49057374 0.00508818 + 86 dih 16 1 2 11 266.37574862 -0.00131048 + 87 dih 16 1 2 14 194.10769674 0.01693519 + 88 dih 1 2 3 4 6.26954045 -0.02252765 + 89 dih 1 2 3 12 187.80906977 -0.00015082 + 90 dih 11 2 3 4 183.54436763 -0.01632039 + 91 dih 11 2 3 12 5.08389695 0.00605644 + 92 dih 14 2 3 4 271.61878516 0.00752779 + 93 dih 14 2 3 12 93.15831447 0.02990462 + 94 dih 16 2 3 4 59.71449031 0.04007011 + 95 dih 16 2 3 12 241.25401963 0.06244694 + 96 dih 2 3 4 6 48.76472632 0.00099709 + 97 dih 2 3 4 5 170.19172146 0.00094666 + 98 dih 2 3 4 7 -70.20882300 -0.00002442 + 99 dih 12 3 4 6 227.29865013 -0.02044835 + 100 dih 12 3 4 5 -11.27435473 -0.02049877 + 101 dih 12 3 4 7 108.32510081 -0.02146986 + 102 dih 2 1 8 16 250.61186414 0.10574007 + 103 dih 10 1 8 16 82.26077766 -0.09412530 + 104 dih 16 13 14 2 11.82060866 0.00410347 + 105 dih 2 1 16 15 164.55780135 -0.06751967 + 106 dih 2 1 16 18 285.08438793 -0.06225116 + 107 dih 2 1 16 17 44.80418481 -0.05637732 + 108 dih 2 1 16 8 123.10892434 -0.01344466 + 109 dih 2 1 16 14 108.76310546 0.01849423 + 110 dih 2 1 16 13 -32.79573501 -0.03298469 + 111 dih 8 1 16 15 41.44887701 -0.05407500 + 112 dih 8 1 16 18 161.97546359 -0.04880650 + 113 dih 8 1 16 17 281.69526048 -0.04293266 + 114 dih 8 1 16 2 236.89107566 0.01344466 + 115 dih 8 1 16 14 -14.34581888 0.03193889 + 116 dih 8 1 16 13 204.09534065 -0.01954003 + 117 dih 10 1 16 15 285.64249270 -0.07147078 + 118 dih 10 1 16 18 46.16907928 -0.06620227 + 119 dih 10 1 16 17 165.88887616 -0.06032843 + 120 dih 10 1 16 8 244.19361569 -0.01739578 + 121 dih 10 1 16 2 121.08469135 -0.00395111 + 122 dih 10 1 16 14 229.84779680 0.01454312 + 123 dih 10 1 16 13 88.28895634 -0.03693580 + 124 dih 1 8 16 15 222.81737784 -0.05815485 + 125 dih 1 8 16 18 -20.94699712 -0.02627607 + 126 dih 1 8 16 17 102.13125572 -0.07754885 + 127 dih 1 8 16 2 28.18646515 0.00102887 + 128 dih 1 8 16 14 6.36223323 0.02935793 + 129 dih 1 8 16 13 9.07364275 -0.00987077 + 130 dih 9 8 16 15 41.78709121 -0.06540538 + 131 dih 9 8 16 18 158.02271625 -0.03352661 + 132 dih 9 8 16 17 281.10096909 -0.08479939 + 133 dih 9 8 16 1 178.96971337 -0.00725054 + 134 dih 9 8 16 2 207.15617852 -0.00622166 + 135 dih 9 8 16 14 185.33194659 0.02210739 + 136 dih 9 8 16 13 188.04335612 -0.01712130 + 137 dih 1 2 14 13 225.86341955 0.06576565 + 138 dih 1 2 14 16 14.03982669 0.05286132 + 139 dih 3 2 14 13 -8.76348369 0.05299689 + 140 dih 3 2 14 16 139.41292344 0.04009256 + 141 dih 11 2 14 13 102.74420001 0.04233885 + 142 dih 11 2 14 16 250.92060714 0.02943451 + 143 dih 16 2 14 13 211.82359287 0.01290434 + 144 dih 1 2 16 15 -17.67928292 -0.05125184 + 145 dih 1 2 16 18 105.15896227 -0.07582790 + 146 dih 1 2 16 17 226.16080935 -0.06042606 + 147 dih 1 2 16 8 -33.97435753 -0.00352423 + 148 dih 1 2 16 14 -18.12516149 -0.04420479 + 149 dih 1 2 16 13 37.22194691 -0.01532141 + 150 dih 3 2 16 15 219.74844555 -0.06207546 + 151 dih 3 2 16 18 -17.41330926 -0.08665151 + 152 dih 3 2 16 17 103.58853782 -0.07124968 + 153 dih 3 2 16 1 237.42772847 -0.01082362 + 154 dih 3 2 16 8 203.45337094 -0.01434784 + 155 dih 3 2 16 14 219.30256698 -0.05502841 + 156 dih 3 2 16 13 -85.35032462 -0.02614503 + 157 dih 11 2 16 15 94.45779653 -0.02150738 + 158 dih 11 2 16 18 217.29604172 -0.04608344 + 159 dih 11 2 16 17 -21.70211120 -0.03068160 + 160 dih 11 2 16 1 112.13707945 0.02974446 + 161 dih 11 2 16 8 78.16272192 0.02622023 + 162 dih 11 2 16 14 94.01191796 -0.01446033 + 163 dih 11 2 16 13 149.35902636 0.01442305 + 164 dih 14 2 16 15 0.44587857 -0.00704705 + 165 dih 14 2 16 18 123.28412376 -0.03162310 + 166 dih 14 2 16 17 244.28597084 -0.01622127 + 167 dih 14 2 16 1 18.12516149 0.04420479 + 168 dih 14 2 16 8 -15.84919604 0.04068057 + 169 dih 14 2 16 13 55.34710840 0.02888338 + 170 dih 13 14 16 15 210.34252480 -0.00795445 + 171 dih 13 14 16 18 -28.68157779 -0.01150545 + 172 dih 13 14 16 17 91.38268687 -0.01244829 + 173 dih 13 14 16 1 -24.92523420 0.07246598 + 174 dih 13 14 16 8 175.23825365 0.07171868 + 175 dih 13 14 16 2 29.95405159 0.00927965 + 176 dih 2 14 16 15 180.38847321 -0.01723410 + 177 dih 2 14 16 18 301.36437061 -0.02078510 + 178 dih 2 14 16 17 61.42863528 -0.02172794 + 179 dih 2 14 16 1 305.12071421 0.06318633 + 180 dih 2 14 16 8 145.28420206 0.06243903 + 181 dih 2 14 16 13 -29.95405159 -0.00927965 + 182 dih 14 13 16 15 32.77103552 -0.01291394 + 183 dih 14 13 16 18 151.71914438 -0.01640476 + 184 dih 14 13 16 17 271.28214598 0.00871639 + 185 dih 14 13 16 1 14.25446851 0.01961604 + 186 dih 14 13 16 8 -2.40088969 0.03291465 + 187 dih 14 13 16 2 -97.42959779 0.04071905 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 121 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48696740 Hartree +energy change 0.00000952 0.00018000 T +constrained gradient max 0.00465021 0.00100000 F +constrained gradient rms 0.00117913 0.00066667 F +gradient max 0.00465021 +gradient rms 0.00117913 +cart. step max 0.02931706 0.01000000 F +cart. step rms 0.01175814 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.46231932 -0.75341948 0.10858643 + 2 C 1.43033137 -0.96374344 0.98361373 + 3 C 0.93893640 -0.02076766 1.98784023 + 4 C 1.53606039 1.43706912 2.02361140 + 5 F 0.83944742 2.23455233 2.85261417 + 6 F 1.55273157 2.02361092 0.78537932 + 7 F 2.83975464 1.39603427 2.46881358 + 8 C 2.81438502 -1.71551063 -0.88069825 + 9 N 3.10126718 -2.48445733 -1.70674221 + 10 H 2.95080574 0.21230230 0.02032909 + 11 H 0.91901673 -1.92344913 1.00213959 + 12 O 0.10149887 -0.32192725 2.82620172 + 13 I -1.78608659 0.79609999 -0.52727837 + 14 I -0.52599176 -0.73477008 -2.40400568 + 15 H 5.31378873 -1.39351519 0.59823560 + 16 C 4.65496252 -1.33725978 1.45712595 + 17 H 4.23804054 -2.25203874 1.86130035 + 18 H 4.60763245 -0.42717198 2.04237588 + +Total System Charge 0.00000 + + *** GOStep122 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.005086 0.000791 -0.006609 + 2 C -0.004191 -0.001443 0.005101 + 3 C -0.000639 -0.000259 0.000956 + 4 C -0.000116 0.000136 -0.000102 + 5 F 0.000019 -0.000001 -0.000130 + 6 F -0.000029 0.000063 0.000008 + 7 F -0.000013 0.000024 0.000018 + 8 C 0.000396 0.000965 0.000569 + 9 N 0.000246 -0.000674 -0.000742 + 10 H 0.000418 -0.000200 -0.000032 + 11 H -0.000447 0.000205 0.000225 + 12 O 0.000176 0.000050 0.000132 + 13 I 0.000160 -0.000033 -0.000342 + 14 I -0.000479 0.000157 0.000312 + 15 H 0.000050 -0.000103 -0.000004 + 16 C -0.000604 0.000149 0.000561 + 17 H -0.000032 0.000049 0.000187 + 18 H -0.000002 0.000124 -0.000108 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.34187E+00 +Hessian eigenvector 2( -0.001) has overlap with TSRC: 0.14826E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.34187 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36927283 -0.02227612 + 2 bnd 2 3 0 0 1.46258100 0.00971365 + 3 bnd 3 4 0 0 1.57579336 0.00234312 + 4 bnd 4 6 0 0 1.37022914 -0.00146998 + 5 bnd 4 5 0 0 1.34480284 0.00052524 + 6 bnd 4 7 0 0 1.37822623 -0.00428787 + 7 bnd 1 8 0 0 1.42416776 0.00346511 + 8 bnd 8 9 0 0 1.16444365 -0.00139554 + 9 bnd 1 10 0 0 1.08583005 0.00083241 + 10 bnd 2 11 0 0 1.08757569 0.00029878 + 11 bnd 3 12 0 0 1.22264006 -0.00703576 + 12 bnd 13 14 0 0 2.73011127 -0.01902605 + 13 bnd 15 16 0 0 1.08393233 -0.00141658 + 14 bnd 16 18 0 0 1.08305929 0.00035225 + 15 bnd 16 17 0 0 1.08351347 -0.00089925 + 16 bnd 1 16 0 0 2.63952885 0.45469096 + 17 bnd 8 16 0 0 2.99937013 0.19118003 + 18 bnd 2 14 0 0 3.91862148 0.07766317 + 19 bnd 2 16 0 0 3.28054481 0.33369478 + 20 bnd 14 16 0 0 6.48950064 0.32922853 + 21 bnd 13 16 0 0 7.06938455 0.22496728 + 22 ang 2 1 8 0 121.76629734 0.00753170 + 23 ang 2 1 10 0 121.84433339 0.00979189 + 24 ang 2 1 16 0 105.40319959 -0.03488720 + 25 ang 8 1 10 0 115.66748900 0.00887307 + 26 ang 8 1 16 0 90.00651473 -0.08851555 + 27 ang 10 1 16 0 82.21495185 -0.03114071 + 28 ang 1 2 3 0 126.36749217 -0.01940972 + 29 ang 1 2 11 0 120.05049764 0.00918936 + 30 ang 1 2 14 0 79.32942809 -0.06933866 + 31 ang 1 2 16 0 50.86853662 0.05715511 + 32 ang 3 2 11 0 113.53301371 0.01029807 + 33 ang 3 2 14 0 112.84039983 0.06802803 + 34 ang 3 2 16 0 107.73135540 -0.02587738 + 35 ang 11 2 14 0 80.30377134 0.01037964 + 36 ang 11 2 16 0 111.05098301 -0.03085863 + 37 ang 14 2 16 0 128.47418606 -0.03084062 + 38 ang 2 3 4 0 118.99574643 0.00307819 + 39 ang 2 3 12 0 122.82833073 -0.00265777 + 40 ang 4 3 12 0 118.15535927 -0.00090750 + 41 ang 3 4 6 0 112.34081799 0.00055328 + 42 ang 3 4 5 0 111.48913751 -0.00124557 + 43 ang 3 4 7 0 109.76914488 -0.00220165 + 44 ang 6 4 5 0 108.03047413 -0.00035913 + 45 ang 6 4 7 0 107.04627339 0.00217320 + 46 ang 5 4 7 0 107.96996382 0.00127624 + 47 ang 1 8 16 0 61.64570620 0.10634619 + 48 ang 9 8 16 0 119.01362895 -0.11301781 + 49 ang 14 13 16 0 66.62261758 0.02278986 + 50 ang 13 14 2 0 70.66581518 -0.03870182 + 51 ang 13 14 16 0 90.66147025 -0.01627876 + 52 ang 15 16 18 0 119.89093732 0.01210804 + 53 ang 15 16 17 0 119.05423890 0.00256216 + 54 ang 15 16 1 0 96.40497553 -0.02363623 + 55 ang 15 16 8 0 75.45305580 -0.00623799 + 56 ang 15 16 2 0 119.27412277 -0.03347591 + 57 ang 15 16 14 0 91.06671880 -0.05496649 + 58 ang 15 16 13 0 110.30544924 -0.06350776 + 59 ang 18 16 17 0 119.40969887 0.01408620 + 60 ang 18 16 1 0 93.09016713 -0.02534336 + 61 ang 18 16 8 0 120.02221082 -0.01924114 + 62 ang 18 16 2 0 86.52383470 -0.03344490 + 63 ang 18 16 14 0 102.04070148 -0.01526736 + 64 ang 18 16 13 0 81.85307059 -0.01473388 + 65 ang 17 16 1 0 93.30677754 -0.06829295 + 66 ang 17 16 8 0 87.02789360 -0.08290762 + 67 ang 17 16 2 0 76.80535259 -0.04603646 + 68 ang 17 16 14 0 89.60611339 -0.04681687 + 69 ang 17 16 13 0 90.51002269 -0.03518134 + 70 ang 1 16 14 0 8.99367804 0.00534131 + 71 ang 1 16 13 0 14.75500702 -0.04181864 + 72 ang 8 16 2 0 45.46533759 -0.03964288 + 73 ang 8 16 14 0 19.61661403 -0.05209608 + 74 ang 8 16 13 0 42.28162085 -0.05995261 + 75 ang 2 16 14 0 28.21227664 0.00961603 + 76 ang 2 16 13 0 13.95966834 -0.01311215 + 77 dih 8 1 2 3 183.42691107 -0.10639392 + 78 dih 8 1 2 11 6.14453033 -0.11000310 + 79 dih 8 1 2 14 -65.97641624 -0.08181571 + 80 dih 8 1 2 16 99.83057846 -0.12837247 + 81 dih 10 1 2 3 -6.73124652 0.07904184 + 82 dih 10 1 2 11 175.98637274 0.07543266 + 83 dih 10 1 2 14 103.86542617 0.10362004 + 84 dih 10 1 2 16 269.67242087 0.05706329 + 85 dih 16 1 2 3 83.59633261 0.02197855 + 86 dih 16 1 2 11 266.31395188 0.01836937 + 87 dih 16 1 2 14 194.19300530 0.04655676 + 88 dih 1 2 3 4 5.85284521 -0.02589599 + 89 dih 1 2 3 12 187.53411797 -0.00210343 + 90 dih 11 2 3 4 183.28723056 -0.02246106 + 91 dih 11 2 3 12 4.96850332 0.00133150 + 92 dih 14 2 3 4 272.37590343 0.01721975 + 93 dih 14 2 3 12 94.05717619 0.04101231 + 94 dih 16 2 3 4 59.88105883 0.02969691 + 95 dih 16 2 3 12 241.56233159 0.05348947 + 96 dih 2 3 4 6 48.80482150 0.01858314 + 97 dih 2 3 4 5 170.23326813 0.01762863 + 98 dih 2 3 4 7 -70.17409430 0.01696120 + 99 dih 12 3 4 6 227.20246409 -0.00417518 + 100 dih 12 3 4 5 -11.36908928 -0.00512970 + 101 dih 12 3 4 7 108.22354829 -0.00579712 + 102 dih 2 1 8 16 251.79135334 0.09551798 + 103 dih 10 1 8 16 81.35961399 -0.07962597 + 104 dih 16 13 14 2 12.21626245 0.00814626 + 105 dih 2 1 16 15 165.33686167 -0.00497268 + 106 dih 2 1 16 18 285.88560711 -0.00015915 + 107 dih 2 1 16 17 45.60189999 0.00451217 + 108 dih 2 1 16 8 123.09997808 -0.02515809 + 109 dih 2 1 16 14 111.45308891 0.16641950 + 110 dih 2 1 16 13 -33.77365906 -0.00531990 + 111 dih 8 1 16 15 42.23688359 0.02018541 + 112 dih 8 1 16 18 162.78562903 0.02499894 + 113 dih 8 1 16 17 282.50192191 0.02967026 + 114 dih 8 1 16 2 236.90002192 0.02515809 + 115 dih 8 1 16 14 -11.64688917 0.19157760 + 116 dih 8 1 16 13 203.12636286 0.01983820 + 117 dih 10 1 16 15 286.31396738 -0.00365374 + 118 dih 10 1 16 18 46.86271282 0.00115979 + 119 dih 10 1 16 17 166.57900570 0.00583111 + 120 dih 10 1 16 8 244.07708379 -0.02383915 + 121 dih 10 1 16 2 120.97710571 0.00131894 + 122 dih 10 1 16 14 232.43019462 0.16773844 + 123 dih 10 1 16 13 87.20344665 -0.00400096 + 124 dih 1 8 16 15 223.64004928 0.02146678 + 125 dih 1 8 16 18 -19.95673209 0.03973040 + 126 dih 1 8 16 17 102.58442738 -0.00593298 + 127 dih 1 8 16 2 28.22289490 0.00231263 + 128 dih 1 8 16 14 5.39390153 0.02857983 + 129 dih 1 8 16 13 8.55065450 0.00057674 + 130 dih 9 8 16 15 42.47797024 0.00780170 + 131 dih 9 8 16 18 158.88118888 0.02606532 + 132 dih 9 8 16 17 281.42234835 -0.01959806 + 133 dih 9 8 16 1 178.83792097 -0.01366508 + 134 dih 9 8 16 2 207.06081587 -0.01135245 + 135 dih 9 8 16 14 184.23182250 0.01491475 + 136 dih 9 8 16 13 187.38857547 -0.01308834 + 137 dih 1 2 14 13 226.37908738 0.03167096 + 138 dih 1 2 14 16 14.05998951 0.06602080 + 139 dih 3 2 14 13 -8.49515181 0.00774725 + 140 dih 3 2 14 16 139.18575033 0.04209710 + 141 dih 11 2 14 13 103.07008801 0.00106964 + 142 dih 11 2 14 16 250.75099014 0.03541949 + 143 dih 16 2 14 13 212.31909787 -0.03434985 + 144 dih 1 2 16 15 -16.76130455 0.01000098 + 145 dih 1 2 16 18 105.80759831 -0.01488506 + 146 dih 1 2 16 17 227.10884558 0.00469739 + 147 dih 1 2 16 8 -33.91861772 -0.01552163 + 148 dih 1 2 16 14 -17.92486274 -0.06835045 + 149 dih 1 2 16 13 35.93749984 -0.09443611 + 150 dih 3 2 16 15 220.39107704 0.02035738 + 151 dih 3 2 16 18 -17.04002010 -0.00452866 + 152 dih 3 2 16 17 104.26122717 0.01505379 + 153 dih 3 2 16 1 237.15238159 0.01035640 + 154 dih 3 2 16 8 203.23376387 -0.00516523 + 155 dih 3 2 16 14 219.22751885 -0.05799405 + 156 dih 3 2 16 13 -86.91011857 -0.08407971 + 157 dih 11 2 16 15 95.48500760 0.04582747 + 158 dih 11 2 16 18 218.05391045 0.02094143 + 159 dih 11 2 16 17 -20.64484228 0.04052389 + 160 dih 11 2 16 1 112.24631215 0.03582650 + 161 dih 11 2 16 8 78.32769442 0.02030486 + 162 dih 11 2 16 14 94.32144941 -0.03252396 + 163 dih 11 2 16 13 148.18381199 -0.05860962 + 164 dih 14 2 16 15 1.16355819 0.07835143 + 165 dih 14 2 16 18 123.73246105 0.05346539 + 166 dih 14 2 16 17 245.03370832 0.07304784 + 167 dih 14 2 16 1 17.92486274 0.06835045 + 168 dih 14 2 16 8 -15.99375498 0.05282882 + 169 dih 14 2 16 13 53.86236258 -0.02608566 + 170 dih 13 14 16 15 211.31436427 0.02756990 + 171 dih 13 14 16 18 -27.78030605 0.01925672 + 172 dih 13 14 16 17 92.26224574 0.02069205 + 173 dih 13 14 16 1 -22.09547865 0.19160357 + 174 dih 13 14 16 8 174.49459156 0.03221045 + 175 dih 13 14 16 2 30.29924460 -0.03997627 + 176 dih 2 14 16 15 181.01511968 0.06754616 + 177 dih 2 14 16 18 301.92044935 0.05923298 + 178 dih 2 14 16 17 61.96300114 0.06066832 + 179 dih 2 14 16 1 307.60527676 0.23157983 + 180 dih 2 14 16 8 144.19534696 0.07218672 + 181 dih 2 14 16 13 -30.29924460 0.03997627 + 182 dih 14 13 16 15 33.64707896 0.02366209 + 183 dih 14 13 16 18 152.58218930 0.01416509 + 184 dih 14 13 16 17 272.23893526 0.03505833 + 185 dih 14 13 16 1 13.34888676 0.01618113 + 186 dih 14 13 16 8 -2.74410311 -0.00118743 + 187 dih 14 13 16 2 -98.63428289 -0.06498144 + +---------------------------------------------------------------------- +Geometry Convergence after Step 122 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48698050 Hartree +energy change -0.00001310 0.00018000 T +constrained gradient max 0.00661316 0.00100000 F +constrained gradient rms 0.00150061 0.00066667 F +gradient max 0.00661316 +gradient rms 0.00150061 +cart. step max 0.02500108 0.01000000 F +cart. step rms 0.01039737 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.48631054 -0.76036247 0.12509529 + 2 C 1.44277266 -0.96609934 0.98689734 + 3 C 0.94407736 -0.02029277 1.98255216 + 4 C 1.54270735 1.43661636 2.01902443 + 5 F 0.84133271 2.23709023 2.84100016 + 6 F 1.56832486 2.01934884 0.77890373 + 7 F 2.84379008 1.39624941 2.47327298 + 8 C 2.82082162 -1.71571730 -0.87815832 + 9 N 3.09186507 -2.47948115 -1.71374887 + 10 H 2.96674908 0.20873235 0.03091463 + 11 H 0.92938367 -1.92472534 1.00042481 + 12 O 0.09507044 -0.31563241 2.81224664 + 13 I -1.80368571 0.77743717 -0.51008124 + 14 I -0.51897859 -0.72630294 -2.39497828 + 15 H 5.29684874 -1.37867170 0.59692263 + 16 C 4.62996143 -1.33207948 1.45028817 + 17 H 4.22880054 -2.25502637 1.85200670 + 18 H 4.58274873 -0.42944486 2.04685959 + +Total System Charge 0.00000 + + *** GOStep123 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.001787 0.000209 -0.002019 + 2 C -0.001391 -0.000862 0.001233 + 3 C 0.000017 0.000005 0.000168 + 4 C 0.000024 0.000222 -0.000134 + 5 F -0.000145 -0.000013 0.000016 + 6 F 0.000003 -0.000053 -0.000121 + 7 F 0.000075 -0.000086 0.000056 + 8 C -0.000289 0.000141 -0.000522 + 9 N -0.000053 0.000045 0.000055 + 10 H 0.000103 -0.000012 0.000008 + 11 H -0.000216 0.000104 0.000098 + 12 O 0.000003 0.000032 0.000156 + 13 I -0.000173 0.000178 0.000154 + 14 I -0.000262 -0.000120 -0.000221 + 15 H 0.000083 -0.000168 0.000063 + 16 C 0.000555 0.000226 0.001145 + 17 H -0.000075 0.000013 0.000092 + 18 H -0.000047 0.000139 -0.000227 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.30111E+00 +Hessian eigenvector 2( -0.001) has overlap with TSRC: 0.21457E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.30111 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36894183 -0.01389405 + 2 bnd 2 3 0 0 1.46101869 0.00822959 + 3 bnd 3 4 0 0 1.57552287 0.00208670 + 4 bnd 4 6 0 0 1.37044983 -0.00102047 + 5 bnd 4 5 0 0 1.34474121 0.00075931 + 6 bnd 4 7 0 0 1.37869050 -0.00329473 + 7 bnd 1 8 0 0 1.42517309 0.00386102 + 8 bnd 8 9 0 0 1.16404954 -0.00181065 + 9 bnd 1 10 0 0 1.08574211 0.00096757 + 10 bnd 2 11 0 0 1.08752704 0.00033146 + 11 bnd 3 12 0 0 1.22328704 -0.00584047 + 12 bnd 13 14 0 0 2.73213169 -0.02109736 + 13 bnd 15 16 0 0 1.08403978 -0.00123233 + 14 bnd 16 18 0 0 1.08299389 0.00027479 + 15 bnd 16 17 0 0 1.08357685 -0.00054520 + 16 bnd 1 16 0 0 2.58422825 0.39778910 + 17 bnd 8 16 0 0 2.97352113 0.15723773 + 18 bnd 2 14 0 0 3.91702093 0.10410892 + 19 bnd 2 16 0 0 3.24142635 0.30227307 + 20 bnd 14 16 0 0 6.45481391 0.28862046 + 21 bnd 13 16 0 0 7.04875339 0.19408484 + 22 ang 2 1 8 0 121.42238067 0.00664514 + 23 ang 2 1 10 0 121.73995081 0.00816288 + 24 ang 2 1 16 0 106.03695180 -0.02712295 + 25 ang 8 1 10 0 115.68352575 0.00785430 + 26 ang 8 1 16 0 91.03049977 -0.08177571 + 27 ang 10 1 16 0 82.81283721 -0.02490769 + 28 ang 1 2 3 0 126.29366601 -0.01491142 + 29 ang 1 2 11 0 120.01079731 0.00629340 + 30 ang 1 2 14 0 80.15675765 -0.07774899 + 31 ang 1 2 16 0 50.01603690 0.04677725 + 32 ang 3 2 11 0 113.64202958 0.00872114 + 33 ang 3 2 14 0 112.19719877 0.07201379 + 34 ang 3 2 16 0 108.13702526 -0.01601051 + 35 ang 11 2 14 0 80.11197049 0.01345781 + 36 ang 11 2 16 0 111.27645169 -0.02965694 + 37 ang 14 2 16 0 128.51994873 -0.04891600 + 38 ang 2 3 4 0 118.99334434 0.00225118 + 39 ang 2 3 12 0 122.87575639 -0.00219966 + 40 ang 4 3 12 0 118.11597940 -0.00045765 + 41 ang 3 4 6 0 112.29373043 -0.00037390 + 42 ang 3 4 5 0 111.49528466 -0.00245964 + 43 ang 3 4 7 0 109.82330487 -0.00329975 + 44 ang 6 4 5 0 108.04469035 0.00112098 + 45 ang 6 4 7 0 107.03491347 0.00302266 + 46 ang 5 4 7 0 107.95340591 0.00236733 + 47 ang 1 8 16 0 60.33564818 0.09632599 + 48 ang 9 8 16 0 120.33732678 -0.10386837 + 49 ang 14 13 16 0 66.29459611 0.02042786 + 50 ang 13 14 2 0 70.94648665 -0.04307793 + 51 ang 13 14 16 0 90.90284064 -0.01448848 + 52 ang 15 16 18 0 119.75407070 0.01048949 + 53 ang 15 16 17 0 118.88087448 0.00307740 + 54 ang 15 16 1 0 96.66900964 -0.02128886 + 55 ang 15 16 8 0 75.65931515 -0.00768887 + 56 ang 15 16 2 0 119.81543258 -0.02042330 + 57 ang 15 16 14 0 91.47871989 -0.05425932 + 58 ang 15 16 13 0 110.81985216 -0.06341073 + 59 ang 18 16 17 0 119.31099322 0.01261293 + 60 ang 18 16 1 0 93.55038157 -0.02294483 + 61 ang 18 16 8 0 120.82114493 -0.00541306 + 62 ang 18 16 2 0 86.66237983 -0.03941461 + 63 ang 18 16 14 0 102.42495333 -0.01536334 + 64 ang 18 16 13 0 82.18217698 -0.01806617 + 65 ang 17 16 1 0 94.09717360 -0.06252781 + 66 ang 17 16 8 0 87.43040220 -0.08576511 + 67 ang 17 16 2 0 77.59298048 -0.04294885 + 68 ang 17 16 14 0 90.31342782 -0.03666513 + 69 ang 17 16 13 0 91.15202138 -0.02140535 + 70 ang 1 16 14 0 8.90648305 0.00232579 + 71 ang 1 16 13 0 14.99390970 -0.04641797 + 72 ang 8 16 2 0 45.92378131 -0.03407768 + 73 ang 8 16 14 0 19.99793621 -0.05684704 + 74 ang 8 16 13 0 42.73560725 -0.06121437 + 75 ang 2 16 14 0 28.34529726 0.02051436 + 76 ang 2 16 13 0 13.82923994 -0.01187841 + 77 dih 8 1 2 3 184.97219686 -0.09048035 + 78 dih 8 1 2 11 7.80906048 -0.09516924 + 79 dih 8 1 2 14 -64.64372727 -0.06591848 + 80 dih 8 1 2 16 101.39309469 -0.11538536 + 81 dih 10 1 2 3 -7.83833392 0.06995488 + 82 dih 10 1 2 11 174.99852970 0.06526599 + 83 dih 10 1 2 14 102.54574195 0.09451675 + 84 dih 10 1 2 16 268.58256391 0.04504987 + 85 dih 16 1 2 3 83.57910217 0.02490501 + 86 dih 16 1 2 11 266.41596578 0.02021612 + 87 dih 16 1 2 14 193.96317804 0.04946689 + 88 dih 1 2 3 4 6.13156167 -0.02419622 + 89 dih 1 2 3 12 187.56429029 -0.00436132 + 90 dih 11 2 3 4 183.45008006 -0.01976810 + 91 dih 11 2 3 12 4.88280868 0.00006680 + 92 dih 14 2 3 4 272.08410490 0.02475313 + 93 dih 14 2 3 12 93.51683352 0.04458803 + 94 dih 16 2 3 4 59.37900424 0.02456306 + 95 dih 16 2 3 12 240.81173286 0.04439796 + 96 dih 2 3 4 6 48.93271361 0.01442836 + 97 dih 2 3 4 5 170.35046261 0.01386440 + 98 dih 2 3 4 7 -70.03806933 0.01305178 + 99 dih 12 3 4 6 227.56846069 -0.00454787 + 100 dih 12 3 4 5 -11.01379030 -0.00511183 + 101 dih 12 3 4 7 108.59767775 -0.00592445 + 102 dih 2 1 8 16 250.44112193 0.08226581 + 103 dih 10 1 8 16 82.51891952 -0.06921870 + 104 dih 16 13 14 2 11.91717275 0.01226402 + 105 dih 2 1 16 15 165.94180320 0.02241216 + 106 dih 2 1 16 18 286.46415943 0.02630617 + 107 dih 2 1 16 17 46.21256148 0.03031988 + 108 dih 2 1 16 8 123.21014769 -0.02279575 + 109 dih 2 1 16 14 111.27273952 0.20980675 + 110 dih 2 1 16 13 -32.86179719 -0.00332172 + 111 dih 8 1 16 15 42.73165551 0.04520791 + 112 dih 8 1 16 18 163.25401174 0.04910192 + 113 dih 8 1 16 17 283.00241378 0.05311563 + 114 dih 8 1 16 2 236.78985231 0.02279575 + 115 dih 8 1 16 14 -11.93740818 0.23260251 + 116 dih 8 1 16 13 203.92805511 0.01947403 + 117 dih 10 1 16 15 286.96960534 0.02383383 + 118 dih 10 1 16 18 47.49196156 0.02772783 + 119 dih 10 1 16 17 167.24036361 0.03174154 + 120 dih 10 1 16 8 244.23794983 -0.02137409 + 121 dih 10 1 16 2 121.02780214 0.00142167 + 122 dih 10 1 16 14 232.30054165 0.21122842 + 123 dih 10 1 16 13 88.16600494 -0.00190005 + 124 dih 1 8 16 15 224.07908159 0.04833343 + 125 dih 1 8 16 18 -19.56460612 0.06039126 + 126 dih 1 8 16 17 103.38200349 0.01969307 + 127 dih 1 8 16 2 28.20983164 0.00173829 + 128 dih 1 8 16 14 5.37309691 0.01950836 + 129 dih 1 8 16 13 8.89517869 -0.00091515 + 130 dih 9 8 16 15 43.01169897 0.03309138 + 131 dih 9 8 16 18 159.36801127 0.04514921 + 132 dih 9 8 16 17 282.31462087 0.00445102 + 133 dih 9 8 16 1 178.93261738 -0.01524205 + 134 dih 9 8 16 2 207.14244902 -0.01350376 + 135 dih 9 8 16 14 184.30571429 0.00426631 + 136 dih 9 8 16 13 187.82779607 -0.01615721 + 137 dih 1 2 14 13 225.37183655 0.01646076 + 138 dih 1 2 14 16 13.66898359 0.05680254 + 139 dih 3 2 14 13 -9.31409355 -0.00436678 + 140 dih 3 2 14 16 138.98305349 0.03597499 + 141 dih 11 2 14 13 102.31060036 -0.01352615 + 142 dih 11 2 14 16 250.60774740 0.02681563 + 143 dih 16 2 14 13 211.70285296 -0.04034178 + 144 dih 1 2 16 15 -16.14514697 0.03498721 + 145 dih 1 2 16 18 106.50742557 0.01220050 + 146 dih 1 2 16 17 227.50069790 0.03230495 + 147 dih 1 2 16 8 -33.92376334 -0.01485506 + 148 dih 1 2 16 14 -17.69026191 -0.06086286 + 149 dih 1 2 16 13 35.96608699 -0.11784449 + 150 dih 3 2 16 15 221.29324858 0.04593221 + 151 dih 3 2 16 18 -16.05417888 0.02314550 + 152 dih 3 2 16 17 104.93909345 0.04324996 + 153 dih 3 2 16 1 237.43839555 0.01094501 + 154 dih 3 2 16 8 203.51463221 -0.00391005 + 155 dih 3 2 16 14 219.74813364 -0.04991786 + 156 dih 3 2 16 13 -86.59551746 -0.10689948 + 157 dih 11 2 16 15 95.81375775 0.06589792 + 158 dih 11 2 16 18 218.46633029 0.04311121 + 159 dih 11 2 16 17 -20.54039738 0.06321566 + 160 dih 11 2 16 1 111.95890472 0.03091071 + 161 dih 11 2 16 8 78.03514138 0.01605565 + 162 dih 11 2 16 14 94.26864281 -0.02995215 + 163 dih 11 2 16 13 147.92499171 -0.08693378 + 164 dih 14 2 16 15 1.54511493 0.09585007 + 165 dih 14 2 16 18 124.19768748 0.07306336 + 166 dih 14 2 16 17 245.19095981 0.09316782 + 167 dih 14 2 16 1 17.69026191 0.06086286 + 168 dih 14 2 16 8 -16.23350143 0.04600781 + 169 dih 14 2 16 13 53.65634890 -0.05698163 + 170 dih 13 14 16 15 211.12851631 0.04061034 + 171 dih 13 14 16 18 -27.93836441 0.03080639 + 172 dih 13 14 16 17 92.22739826 0.03336301 + 173 dih 13 14 16 1 -23.02365260 0.22065764 + 174 dih 13 14 16 8 173.82473084 0.01224711 + 175 dih 13 14 16 2 29.78751934 -0.04605452 + 176 dih 2 14 16 15 181.34099697 0.08666487 + 177 dih 2 14 16 18 302.27411624 0.07686091 + 178 dih 2 14 16 17 62.43987892 0.07941754 + 179 dih 2 14 16 1 307.18882806 0.26671216 + 180 dih 2 14 16 8 144.03721150 0.05830164 + 181 dih 2 14 16 13 -29.78751934 0.04605452 + 182 dih 14 13 16 15 33.56547373 0.03778605 + 183 dih 14 13 16 18 152.49405737 0.02494027 + 184 dih 14 13 16 17 271.93205599 0.04359344 + 185 dih 14 13 16 1 13.53565368 0.00284439 + 186 dih 14 13 16 8 -3.10750711 -0.01546140 + 187 dih 14 13 16 2 -99.33191424 -0.10326192 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 123 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48702307 Hartree +energy change -0.00004257 0.00018000 T +constrained gradient max 0.00202389 0.00100000 F +constrained gradient rms 0.00051188 0.00066667 T +gradient max 0.00202389 +gradient rms 0.00051188 +cart. step max 0.02406645 0.01000000 F +cart. step rms 0.00917591 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.49848006 -0.76476805 0.13830488 + 2 C 1.44935127 -0.96662402 0.99385026 + 3 C 0.94727335 -0.01765034 1.98320046 + 4 C 1.54846677 1.43807327 2.01848934 + 5 F 0.84928486 2.24107812 2.83964403 + 6 F 1.57427807 2.01944910 0.77763054 + 7 F 2.85010021 1.39750300 2.47190316 + 8 C 2.82243956 -1.71774045 -0.87189786 + 9 N 3.08473095 -2.48001640 -1.71157356 + 10 H 2.97291283 0.20656377 0.03786549 + 11 H 0.93513658 -1.92478635 1.00638689 + 12 O 0.09085439 -0.30740188 2.80781846 + 13 I -1.80930486 0.75461710 -0.50689150 + 14 I -0.50298391 -0.71978709 -2.40115387 + 15 H 5.28259381 -1.35488364 0.59026508 + 16 C 4.61028810 -1.32881913 1.44034266 + 17 H 4.22631625 -2.26424237 1.82987383 + 18 H 4.55868227 -0.43892639 2.05538430 + +Total System Charge 0.00000 + + *** GOStep124 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001841 0.000066 0.000899 + 2 C 0.001154 -0.000424 -0.001591 + 3 C 0.000317 0.000085 -0.000156 + 4 C -0.000072 -0.000132 -0.000062 + 5 F 0.000012 0.000096 -0.000093 + 6 F 0.000057 0.000018 0.000081 + 7 F -0.000028 0.000055 -0.000017 + 8 C -0.000671 0.000105 -0.000423 + 9 N -0.000026 -0.000091 -0.000095 + 10 H 0.000041 -0.000066 0.000187 + 11 H -0.000044 0.000037 -0.000030 + 12 O 0.000051 0.000084 0.000031 + 13 I -0.000271 0.000212 0.000342 + 14 I -0.000203 -0.000212 -0.000482 + 15 H 0.000080 -0.000201 0.000090 + 16 C 0.001697 0.000140 0.001587 + 17 H -0.000129 0.000032 0.000003 + 18 H -0.000124 0.000194 -0.000270 + ---------------------------------------- + Mulliken charges used for AMS results%charges... + Rebuilding optimization coordinates +Hessian eigenvector 1( -0.006) has overlap with TSRC: 0.37234E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.96754E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.37234 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36871288 -0.10375643 + 2 bnd 2 3 0 0 1.45994764 0.00804429 + 3 bnd 3 4 0 0 1.57537616 0.00251936 + 4 bnd 4 6 0 0 1.37054538 -0.00110997 + 5 bnd 4 5 0 0 1.34460670 0.00084299 + 6 bnd 4 7 0 0 1.37894149 -0.00387892 + 7 bnd 1 8 0 0 1.42604899 -0.01011444 + 8 bnd 8 9 0 0 1.16400889 -0.00290459 + 9 bnd 1 10 0 0 1.08566110 0.00112291 + 10 bnd 2 11 0 0 1.08749665 0.00041951 + 11 bnd 3 12 0 0 1.22368470 -0.00706557 + 12 bnd 13 14 0 0 2.73286884 0.04894373 + 13 bnd 15 16 0 0 1.08411540 -0.00163303 + 14 bnd 16 18 0 0 1.08298129 0.00044681 + 15 bnd 16 17 0 0 1.08359843 -0.00069713 + 16 bnd 1 16 0 0 2.54424630 0.52657354 + 17 bnd 8 16 0 0 2.94857905 0.21381270 + 18 bnd 3 13 0 0 3.79416373 0.12440523 + 19 bnd 8 14 0 0 3.79380759 -0.14748154 + 20 bnd 2 16 0 0 3.21279667 0.44316161 + 21 bnd 14 16 0 0 6.42445066 0.36163412 + 22 ang 2 1 8 0 121.22315018 0.01627605 + 23 ang 2 1 10 0 121.65069121 0.01378038 + 24 ang 2 1 16 0 106.47787128 0.01529449 + 25 ang 8 1 10 0 115.66294821 0.00149828 + 26 ang 8 1 16 0 91.47916401 -0.10411132 + 27 ang 10 1 16 0 83.27937215 -0.04483269 + 28 ang 1 2 3 0 126.25136505 -0.02108801 + 29 ang 1 2 11 0 119.97238165 0.01614945 + 30 ang 1 2 16 0 49.41008942 0.03735430 + 31 ang 3 2 11 0 113.72065878 0.00559860 + 32 ang 3 2 16 0 108.50889634 -0.00371279 + 33 ang 11 2 16 0 111.36329721 -0.02411022 + 34 ang 2 3 4 0 118.98474939 0.00306196 + 35 ang 2 3 12 0 122.91790981 -0.00337393 + 36 ang 2 3 13 0 86.41160594 -0.08326827 + 37 ang 4 3 12 0 118.08558534 -0.00000852 + 38 ang 4 3 13 0 95.96250858 0.03198595 + 39 ang 12 3 13 0 88.96770629 0.06745228 + 40 ang 3 4 6 0 112.26439577 0.00015171 + 41 ang 3 4 5 0 111.53610566 -0.00224842 + 42 ang 3 4 7 0 109.90142425 -0.00494113 + 43 ang 6 4 5 0 108.02177122 0.00081822 + 44 ang 6 4 7 0 107.00185201 0.00353105 + 45 ang 5 4 7 0 107.91472579 0.00313624 + 46 ang 1 8 16 0 59.60801744 0.12589354 + 47 ang 1 8 14 0 84.87305730 0.03010363 + 48 ang 9 8 16 0 121.02650747 -0.11571648 + 49 ang 9 8 14 0 94.53109657 -0.04083703 + 50 ang 16 8 14 0 144.37900302 0.15809799 + 51 ang 14 13 3 0 89.87444071 0.04791646 + 52 ang 13 14 8 0 106.35008893 -0.06324138 + 53 ang 13 14 16 0 90.98144944 -0.00414666 + 54 ang 15 16 18 0 119.64474096 0.01143817 + 55 ang 15 16 17 0 118.74206337 0.01433788 + 56 ang 15 16 1 0 96.82218914 -0.00957800 + 57 ang 15 16 8 0 75.99237883 0.01124036 + 58 ang 15 16 2 0 120.25641817 -0.06079339 + 59 ang 15 16 14 0 91.54664052 -0.07846429 + 60 ang 18 16 17 0 119.22918666 0.01582598 + 61 ang 18 16 1 0 93.95155575 -0.05486973 + 62 ang 18 16 8 0 121.65769619 -0.07267142 + 63 ang 18 16 2 0 86.52616632 -0.03323291 + 64 ang 18 16 14 0 102.93004762 0.01244566 + 65 ang 17 16 1 0 94.65905273 -0.07120647 + 66 ang 17 16 8 0 87.31631634 -0.06403694 + 67 ang 17 16 2 0 78.38398123 -0.03397717 + 68 ang 17 16 14 0 90.84555765 -0.06983941 + 69 ang 8 16 2 0 46.31713166 -0.06691383 + 70 ang 8 16 14 0 20.11679221 -0.09926820 + 71 ang 2 16 14 0 28.73568814 0.01975573 + 72 dih 8 1 2 3 185.85962045 -0.06712320 + 73 dih 8 1 2 11 8.74907689 -0.08449255 + 74 dih 8 1 2 16 102.16811095 -0.11232247 + 75 dih 10 1 2 3 -8.54188102 0.08576307 + 76 dih 10 1 2 11 174.34757542 0.06839372 + 77 dih 10 1 2 16 267.76660948 0.04056380 + 78 dih 16 1 2 3 83.69150950 0.04519927 + 79 dih 16 1 2 11 266.58096594 0.02782992 + 80 dih 1 2 3 4 6.17311520 -0.02831601 + 81 dih 1 2 3 12 187.44529569 -0.01097973 + 82 dih 1 2 3 13 101.00573172 -0.03764627 + 83 dih 11 2 3 4 183.43922172 -0.01155598 + 84 dih 11 2 3 12 4.71140221 0.00578030 + 85 dih 11 2 3 13 -81.72816177 -0.02088625 + 86 dih 16 2 3 4 58.91904954 0.01870255 + 87 dih 16 2 3 12 240.19123003 0.03603882 + 88 dih 16 2 3 13 153.75166605 0.00937228 + 89 dih 2 3 4 6 49.30096382 -0.00385008 + 90 dih 2 3 4 5 170.69758493 -0.00430309 + 91 dih 2 3 4 7 -69.66173852 -0.00508032 + 92 dih 12 3 4 6 228.09050274 -0.02039110 + 93 dih 12 3 4 5 -10.51287616 -0.02084410 + 94 dih 12 3 4 7 109.12780039 -0.02162133 + 95 dih 13 3 4 6 -39.89216555 0.07371097 + 96 dih 13 3 4 5 81.50445556 0.07325797 + 97 dih 13 3 4 7 201.14513210 0.07248074 + 98 dih 2 1 8 16 249.66847375 0.04589873 + 99 dih 2 1 8 14 66.85404254 0.08214259 + 100 dih 10 1 8 16 83.25376298 -0.09985775 + 101 dih 10 1 8 14 260.43933177 -0.06361389 + 102 dih 16 1 8 14 177.18556879 0.03624386 + 103 dih 3 13 14 8 -5.99728118 0.00002906 + 104 dih 3 13 14 16 -8.07338383 0.00220671 + 105 dih 2 1 16 15 167.13457998 -0.00357293 + 106 dih 2 1 16 18 -72.36139073 -0.00321986 + 107 dih 2 1 16 17 47.42184828 -0.00352615 + 108 dih 2 1 16 8 123.25680044 -0.01778758 + 109 dih 8 1 16 15 43.87777954 0.01421464 + 110 dih 8 1 16 18 164.38180883 0.01456771 + 111 dih 8 1 16 17 -75.83495215 0.01426143 + 112 dih 8 1 16 2 236.74319956 0.01778758 + 113 dih 10 1 16 15 -71.79146064 -0.00086875 + 114 dih 10 1 16 18 48.71256865 -0.00051568 + 115 dih 10 1 16 17 168.49580767 -0.00082197 + 116 dih 10 1 16 8 244.33075982 -0.01508339 + 117 dih 10 1 16 2 121.07395939 0.00270418 + 118 dih 1 8 16 15 225.17856007 0.01320647 + 119 dih 1 8 16 18 -18.39329440 0.03096821 + 120 dih 1 8 16 17 104.65833508 -0.01989997 + 121 dih 1 8 16 2 28.18909071 -0.02254233 + 122 dih 1 8 16 14 4.81670067 -0.04330378 + 123 dih 9 8 16 15 44.17161053 0.01521765 + 124 dih 9 8 16 18 160.59975606 0.03297939 + 125 dih 9 8 16 17 -76.34861446 -0.01788879 + 126 dih 9 8 16 1 178.99305046 0.00201118 + 127 dih 9 8 16 2 207.18214117 -0.02053115 + 128 dih 9 8 16 14 183.80975113 -0.04129260 + 129 dih 14 8 16 15 220.36185940 0.05651026 + 130 dih 14 8 16 18 -23.20999507 0.07427199 + 131 dih 14 8 16 17 99.84163441 0.02340381 + 132 dih 14 8 16 1 -4.81670067 0.04330378 + 133 dih 14 8 16 2 23.37239004 0.02076146 + 134 dih 2 3 13 14 -9.29919606 -0.00455390 + 135 dih 4 3 13 14 109.49206016 -0.00898170 + 136 dih 12 3 13 14 227.62673341 -0.00051855 + 137 dih 1 8 14 13 -11.95806338 0.01148487 + 138 dih 1 8 14 16 -4.17027005 0.03228314 + 139 dih 9 8 14 13 168.93791607 0.01088020 + 140 dih 9 8 14 16 176.72570940 0.03167847 + 141 dih 16 8 14 13 -7.78779333 -0.02079827 + 142 dih 1 2 16 15 -14.82995177 0.00494414 + 143 dih 1 2 16 18 107.73581800 -0.02135954 + 144 dih 1 2 16 17 228.52698836 0.01080167 + 145 dih 1 2 16 8 -33.99054834 -0.02436368 + 146 dih 1 2 16 14 -17.50360947 -0.10102108 + 147 dih 3 2 16 15 222.87086089 0.03534346 + 148 dih 3 2 16 18 -14.56336934 0.00903977 + 149 dih 3 2 16 17 106.22780102 0.04120098 + 150 dih 3 2 16 1 237.70081266 0.03039932 + 151 dih 3 2 16 8 203.71026432 0.00603564 + 152 dih 3 2 16 14 220.19720319 -0.07062176 + 153 dih 11 2 16 15 96.96417373 0.04766417 + 154 dih 11 2 16 18 219.52994351 0.02136048 + 155 dih 11 2 16 17 -19.67888614 0.05352169 + 156 dih 11 2 16 1 111.79412551 0.04272003 + 157 dih 11 2 16 8 77.80357716 0.01835635 + 158 dih 11 2 16 14 94.29051604 -0.05830105 + 159 dih 13 14 16 15 211.47361934 0.03192214 + 160 dih 13 14 16 18 -27.60426772 0.02365160 + 161 dih 13 14 16 17 92.69063189 0.02277479 + 162 dih 13 14 16 8 172.52788178 -0.02236944 + 163 dih 13 14 16 2 29.16354067 -0.06096159 + 164 dih 8 14 16 15 38.94573756 0.05429158 + 165 dih 8 14 16 18 159.86785050 0.04602104 + 166 dih 8 14 16 17 -79.83724989 0.04514423 + 167 dih 8 14 16 2 216.63565889 -0.03859214 + Increase Hessian eigenvalue threshold to 4.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 124 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48709215 Hartree +energy change -0.00006908 0.00018000 T +constrained gradient max 0.00184146 0.00100000 F +constrained gradient rms 0.00053241 0.00066667 T +gradient max 0.00184146 +gradient rms 0.00053241 +cart. step max 0.03513005 0.01000000 F +cart. step rms 0.01384126 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.48281397 -0.76000080 0.14815953 + 2 C 1.44108523 -0.96190266 1.00626864 + 3 C 0.94333543 -0.00973394 1.99488816 + 4 C 1.54887179 1.44442093 2.02609831 + 5 F 0.85648891 2.24901910 2.85150270 + 6 F 1.56823759 2.02464101 0.78447922 + 7 F 2.85309282 1.39959766 2.47159020 + 8 C 2.80715877 -1.71339093 -0.86099376 + 9 N 3.07080841 -2.47600772 -1.69926985 + 10 H 2.95815769 0.21093267 0.04680391 + 11 H 0.92691413 -1.92006505 1.02313600 + 12 O 0.08853581 -0.29610553 2.82208848 + 13 I -1.79860650 0.73260955 -0.54202155 + 14 I -0.47886572 -0.73409357 -2.43586741 + 15 H 5.28740001 -1.33633459 0.57290922 + 16 C 4.62255131 -1.33690920 1.42914335 + 17 H 4.24609122 -2.28403472 1.79703136 + 18 H 4.56482969 -0.46100397 2.06349605 + +Total System Charge 0.00000 + + *** GOStep125 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.004432 -0.001005 0.004809 + 2 C 0.004245 0.000401 -0.004177 + 3 C 0.000831 0.000186 -0.000969 + 4 C 0.000038 0.000189 -0.000168 + 5 F -0.000244 -0.000012 0.000123 + 6 F 0.000075 -0.000185 -0.000253 + 7 F 0.000159 -0.000108 0.000120 + 8 C -0.000668 -0.000530 -0.001426 + 9 N -0.000485 0.001160 0.001295 + 10 H -0.000199 0.000122 -0.000005 + 11 H 0.000077 -0.000039 -0.000055 + 12 O 0.000001 -0.000170 0.000229 + 13 I -0.000637 0.000602 0.000699 + 14 I 0.000228 -0.000684 -0.001052 + 15 H 0.000068 -0.000163 0.000137 + 16 C 0.001125 0.000045 0.000949 + 17 H -0.000123 0.000011 -0.000005 + 18 H -0.000062 0.000178 -0.000252 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.006) has overlap with TSRC: 0.37369E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.95914E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.37369 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36466640 -0.10375643 + 2 bnd 2 3 0 0 1.46005092 0.00804429 + 3 bnd 3 4 0 0 1.57550460 0.00251936 + 4 bnd 4 6 0 0 1.37063793 -0.00110997 + 5 bnd 4 5 0 0 1.34464296 0.00084299 + 6 bnd 4 7 0 0 1.37893605 -0.00387892 + 7 bnd 1 8 0 0 1.42567270 -0.01011444 + 8 bnd 8 9 0 0 1.16353010 -0.00290459 + 9 bnd 1 10 0 0 1.08578838 0.00112291 + 10 bnd 2 11 0 0 1.08753464 0.00041951 + 11 bnd 3 12 0 0 1.22349967 -0.00706557 + 12 bnd 13 14 0 0 2.73488316 0.04894373 + 13 bnd 15 16 0 0 1.08404844 -0.00163303 + 14 bnd 16 18 0 0 1.08302591 0.00044681 + 15 bnd 16 17 0 0 1.08356381 -0.00069713 + 16 bnd 1 16 0 0 2.55973020 0.52657354 + 17 bnd 8 16 0 0 2.94654315 0.21381270 + 18 bnd 3 13 0 0 3.80857327 0.12440523 + 19 bnd 8 14 0 0 3.77322240 -0.14748154 + 20 bnd 2 16 0 0 3.23128138 0.44316161 + 21 bnd 14 16 0 0 6.42854186 0.36163412 + 22 ang 2 1 8 0 121.32040972 0.01627605 + 23 ang 2 1 10 0 121.68068063 0.01378038 + 24 ang 2 1 16 0 106.86312462 0.01529449 + 25 ang 8 1 10 0 115.61478312 0.00149828 + 26 ang 8 1 16 0 90.76427642 -0.10411132 + 27 ang 10 1 16 0 83.24042043 -0.04483269 + 28 ang 1 2 3 0 126.12333823 -0.02108801 + 29 ang 1 2 11 0 120.06665012 0.01614945 + 30 ang 1 2 16 0 49.29776140 0.03735430 + 31 ang 3 2 11 0 113.75885317 0.00559860 + 32 ang 3 2 16 0 108.82803233 -0.00371279 + 33 ang 11 2 16 0 111.17503033 -0.02411022 + 34 ang 2 3 4 0 118.96680981 0.00306196 + 35 ang 2 3 12 0 122.91058697 -0.00337393 + 36 ang 2 3 13 0 85.49883355 -0.08326827 + 37 ang 4 3 12 0 118.10968810 -0.00000852 + 38 ang 4 3 13 0 96.31525560 0.03198595 + 39 ang 12 3 13 0 89.59801868 0.06745228 + 40 ang 3 4 6 0 112.22231151 0.00015171 + 41 ang 3 4 5 0 111.50228856 -0.00224842 + 42 ang 3 4 7 0 109.87183510 -0.00494113 + 43 ang 6 4 5 0 108.06140833 0.00081822 + 44 ang 6 4 7 0 107.04097180 0.00353105 + 45 ang 5 4 7 0 107.94808602 0.00313624 + 46 ang 1 8 16 0 60.30165786 0.12589354 + 47 ang 1 8 14 0 85.62705141 0.03010363 + 48 ang 9 8 16 0 120.27160035 -0.11571648 + 49 ang 9 8 14 0 93.82680451 -0.04083703 + 50 ang 16 8 14 0 145.87307225 0.15809799 + 51 ang 14 13 3 0 90.53394226 0.04791646 + 52 ang 13 14 8 0 105.68879899 -0.06324138 + 53 ang 13 14 16 0 90.96782627 -0.00414666 + 54 ang 15 16 18 0 119.66251976 0.01143817 + 55 ang 15 16 17 0 118.79702034 0.01433788 + 56 ang 15 16 1 0 96.73538024 -0.00957800 + 57 ang 15 16 8 0 76.35153322 0.01124036 + 58 ang 15 16 2 0 120.02768488 -0.06079339 + 59 ang 15 16 14 0 90.67394801 -0.07846429 + 60 ang 18 16 17 0 119.31050919 0.01582598 + 61 ang 18 16 1 0 93.80085459 -0.05486973 + 62 ang 18 16 8 0 121.71801520 -0.07267142 + 63 ang 18 16 2 0 86.00425423 -0.03323291 + 64 ang 18 16 14 0 103.53383212 0.01244566 + 65 ang 17 16 1 0 94.38647683 -0.07120647 + 66 ang 17 16 8 0 86.45378368 -0.06403694 + 67 ang 17 16 2 0 78.68531371 -0.03397717 + 68 ang 17 16 14 0 90.59514358 -0.06983941 + 69 ang 8 16 2 0 46.09237733 -0.06691383 + 70 ang 8 16 14 0 19.22596317 -0.09926820 + 71 ang 2 16 14 0 29.43799119 0.01975573 + 72 dih 8 1 2 3 185.79721645 -0.06712320 + 73 dih 8 1 2 11 8.56764345 -0.08449255 + 74 dih 8 1 2 16 101.58162135 -0.11232247 + 75 dih 10 1 2 3 -8.22257842 0.08576307 + 76 dih 10 1 2 11 174.54784858 0.06839372 + 77 dih 10 1 2 16 267.56182648 0.04056380 + 78 dih 16 1 2 3 84.21559510 0.04519927 + 79 dih 16 1 2 11 266.98602210 0.02782992 + 80 dih 1 2 3 4 5.86696261 -0.02831601 + 81 dih 1 2 3 12 187.20009608 -0.01097973 + 82 dih 1 2 3 13 100.60151712 -0.03764627 + 83 dih 11 2 3 4 183.24740493 -0.01155598 + 84 dih 11 2 3 12 4.58053840 0.00578030 + 85 dih 11 2 3 13 -82.01804056 -0.02088625 + 86 dih 16 2 3 4 58.70101054 0.01870255 + 87 dih 16 2 3 12 240.03414401 0.03603882 + 88 dih 16 2 3 13 153.43556504 0.00937228 + 89 dih 2 3 4 6 49.56595627 -0.00385008 + 90 dih 2 3 4 5 170.95957002 -0.00430309 + 91 dih 2 3 4 7 -69.39918512 -0.00508032 + 92 dih 12 3 4 6 228.29711033 -0.02039110 + 93 dih 12 3 4 5 -10.30927592 -0.02084410 + 94 dih 12 3 4 7 109.33196894 -0.02162133 + 95 dih 13 3 4 6 -38.77299571 0.07371097 + 96 dih 13 3 4 5 82.62061803 0.07325797 + 97 dih 13 3 4 7 202.26186290 0.07248074 + 98 dih 2 1 8 16 249.65218434 0.04589873 + 99 dih 2 1 8 14 67.62062577 0.08214259 + 100 dih 10 1 8 16 82.86844692 -0.09985775 + 101 dih 10 1 8 14 260.83688835 -0.06361389 + 102 dih 16 1 8 14 177.96844143 0.03624386 + 103 dih 3 13 14 8 -5.59981085 0.00002906 + 104 dih 3 13 14 16 -7.94034461 0.00220671 + 105 dih 2 1 16 15 168.37043071 -0.00357293 + 106 dih 2 1 16 18 -71.14714633 -0.00321986 + 107 dih 2 1 16 17 48.66507063 -0.00352615 + 108 dih 2 1 16 8 123.18005175 -0.01778758 + 109 dih 8 1 16 15 45.19037896 0.01421464 + 110 dih 8 1 16 18 165.67280192 0.01456771 + 111 dih 8 1 16 17 -74.51498112 0.01426143 + 112 dih 8 1 16 2 236.81994825 0.01778758 + 113 dih 10 1 16 15 -70.51872013 -0.00086875 + 114 dih 10 1 16 18 49.96370283 -0.00051568 + 115 dih 10 1 16 17 169.77591979 -0.00082197 + 116 dih 10 1 16 8 244.29090091 -0.01508339 + 117 dih 10 1 16 2 121.11084916 0.00270418 + 118 dih 1 8 16 15 226.47131286 0.01320647 + 119 dih 1 8 16 18 -16.87396017 0.03096821 + 120 dih 1 8 16 17 105.69383790 -0.01989997 + 121 dih 1 8 16 2 28.00332946 -0.02254233 + 122 dih 1 8 16 14 3.61222945 -0.04330378 + 123 dih 9 8 16 15 45.45363206 0.01521765 + 124 dih 9 8 16 18 162.10835903 0.03297939 + 125 dih 9 8 16 17 -75.32384290 -0.01788879 + 126 dih 9 8 16 1 178.98231920 0.00201118 + 127 dih 9 8 16 2 206.98564867 -0.02053115 + 128 dih 9 8 16 14 182.59454865 -0.04129260 + 129 dih 14 8 16 15 222.85908341 0.05651026 + 130 dih 14 8 16 18 -20.48618962 0.07427199 + 131 dih 14 8 16 17 102.08160845 0.02340381 + 132 dih 14 8 16 1 -3.61222945 0.04330378 + 133 dih 14 8 16 2 24.39110001 0.02076146 + 134 dih 2 3 13 14 -9.77229953 -0.00455390 + 135 dih 4 3 13 14 108.91669386 -0.00898170 + 136 dih 12 3 13 14 227.16364780 -0.00051855 + 137 dih 1 8 14 13 -12.28310694 0.01148487 + 138 dih 1 8 14 16 -3.14640613 0.03228314 + 139 dih 9 8 14 13 168.61771417 0.01088020 + 140 dih 9 8 14 16 177.75441498 0.03167847 + 141 dih 16 8 14 13 -9.13670081 -0.02079827 + 142 dih 1 2 16 15 -13.36929534 0.00494414 + 143 dih 1 2 16 18 108.81391669 -0.02135954 + 144 dih 1 2 16 17 229.77384839 0.01080167 + 145 dih 1 2 16 8 -34.19646069 -0.02436368 + 146 dih 1 2 16 14 -18.13389181 -0.10102108 + 147 dih 3 2 16 15 224.74129518 0.03534346 + 148 dih 3 2 16 18 -13.07549280 0.00903977 + 149 dih 3 2 16 17 107.88443891 0.04120098 + 150 dih 3 2 16 1 238.11059052 0.03039932 + 151 dih 3 2 16 8 203.91412982 0.00603564 + 152 dih 3 2 16 14 219.97669871 -0.07062176 + 153 dih 11 2 16 15 98.68567999 0.04766417 + 154 dih 11 2 16 18 220.86889202 0.02136048 + 155 dih 11 2 16 17 -18.17117628 0.05352169 + 156 dih 11 2 16 1 112.05497533 0.04272003 + 157 dih 11 2 16 8 77.85851464 0.01835635 + 158 dih 11 2 16 14 93.92108352 -0.05830105 + 159 dih 13 14 16 15 212.58408674 0.03192214 + 160 dih 13 14 16 18 -26.62599965 0.02365160 + 161 dih 13 14 16 17 93.77519856 0.02277479 + 162 dih 13 14 16 8 171.20517748 -0.02236944 + 163 dih 13 14 16 2 28.45988389 -0.06096159 + 164 dih 8 14 16 15 41.37890926 0.05429158 + 165 dih 8 14 16 18 162.16882288 0.04602104 + 166 dih 8 14 16 17 -77.42997892 0.04514423 + 167 dih 8 14 16 2 217.25470641 -0.03859214 + Reset Hessian eigenvalue threshold to 1.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 125 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48709090 Hartree +energy change 0.00000125 0.00018000 T +constrained gradient max 0.00480442 0.00100000 F +constrained gradient rms 0.00131051 0.00066667 F +gradient max 0.00480442 +gradient rms 0.00131051 +cart. step max 0.03107665 0.01000000 F +cart. step rms 0.01236402 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.46221488 -0.75504968 0.14565088 + 2 C 1.42948631 -0.95721303 1.01520629 + 3 C 0.93822259 -0.00350464 2.00673044 + 4 C 1.54731013 1.44943980 2.03488791 + 5 F 0.86509617 2.25406283 2.86867611 + 6 F 1.55559472 2.03229386 0.79451934 + 7 F 2.85556220 1.40052451 2.46708581 + 8 C 2.79557157 -1.71516642 -0.85344207 + 9 N 3.06963164 -2.48303804 -1.68415999 + 10 H 2.94107145 0.21416561 0.04352830 + 11 H 0.91666197 -1.91599573 1.03862116 + 12 O 0.08898900 -0.28868346 2.83952287 + 13 I -1.78094774 0.71981565 -0.57204460 + 14 I -0.45976304 -0.74201507 -2.46694405 + 15 H 5.29479249 -1.32066985 0.56062757 + 16 C 4.63615379 -1.34242477 1.42131471 + 17 H 4.26245245 -2.29774832 1.77021028 + 18 H 4.57079997 -0.47715502 2.06945161 + +Total System Charge 0.00000 + + *** GOStep126 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.002016 -0.000684 0.002120 + 2 C 0.002223 0.000252 -0.001462 + 3 C 0.000407 -0.000096 -0.000700 + 4 C -0.000118 0.000036 -0.000060 + 5 F -0.000116 0.000043 -0.000002 + 6 F 0.000113 -0.000083 -0.000047 + 7 F 0.000066 -0.000009 0.000056 + 8 C -0.000441 0.000396 -0.000270 + 9 N -0.000102 0.000231 0.000230 + 10 H -0.000090 0.000072 -0.000033 + 11 H -0.000006 -0.000001 -0.000048 + 12 O 0.000131 -0.000042 0.000321 + 13 I -0.000452 0.000459 0.000370 + 14 I 0.000158 -0.000588 -0.000821 + 15 H 0.000081 -0.000127 0.000093 + 16 C 0.000247 -0.000011 0.000389 + 17 H -0.000080 -0.000002 0.000029 + 18 H -0.000003 0.000156 -0.000165 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.38868E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38868 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36510986 -0.08744465 + 2 bnd 2 3 0 0 1.46082849 0.00987978 + 3 bnd 3 4 0 0 1.57569921 0.00251228 + 4 bnd 4 6 0 0 1.37051147 -0.00142246 + 5 bnd 4 5 0 0 1.34463261 0.00075231 + 6 bnd 4 7 0 0 1.37866283 -0.00448077 + 7 bnd 1 8 0 0 1.42517984 -0.01029568 + 8 bnd 8 9 0 0 1.16397079 -0.00145880 + 9 bnd 1 10 0 0 1.08586874 0.00090367 + 10 bnd 2 11 0 0 1.08756670 0.00037199 + 11 bnd 3 12 0 0 1.22313854 -0.00735695 + 12 bnd 13 14 0 0 2.73370115 0.04013405 + 13 bnd 15 16 0 0 1.08400211 -0.00155797 + 14 bnd 16 18 0 0 1.08307169 0.00038257 + 15 bnd 16 17 0 0 1.08352384 -0.00081675 + 16 bnd 1 16 0 0 2.58811477 0.54741558 + 17 bnd 8 16 0 0 2.94977926 0.24667779 + 18 bnd 3 13 0 0 3.81669494 0.09895721 + 19 bnd 8 14 0 0 3.76133163 -0.09544191 + 20 bnd 2 16 0 0 3.25515414 0.44574556 + 21 bnd 14 16 0 0 6.43796678 0.38690560 + 22 ang 2 1 8 0 121.58286858 0.01928225 + 23 ang 2 1 10 0 121.71578647 0.01343265 + 24 ang 2 1 16 0 106.73082531 0.00152123 + 25 ang 8 1 10 0 115.60911305 0.00208856 + 26 ang 8 1 16 0 89.78037128 -0.09778206 + 27 ang 10 1 16 0 83.02173005 -0.05042842 + 28 ang 1 2 3 0 126.16232698 -0.01631151 + 29 ang 1 2 11 0 120.06577710 0.01376019 + 30 ang 1 2 16 0 49.58993881 0.04667198 + 31 ang 3 2 11 0 113.72587172 0.00318365 + 32 ang 3 2 16 0 108.89660652 -0.01268556 + 33 ang 11 2 16 0 110.94662543 -0.02195824 + 34 ang 2 3 4 0 118.95544100 0.00334118 + 35 ang 2 3 12 0 122.91574693 -0.00399114 + 36 ang 2 3 13 0 84.53241720 -0.06739519 + 37 ang 4 3 12 0 118.11269927 0.00035424 + 38 ang 4 3 13 0 96.47200544 0.02057773 + 39 ang 12 3 13 0 90.54799871 0.06121375 + 40 ang 3 4 6 0 112.22930537 0.00097072 + 41 ang 3 4 5 0 111.51460173 -0.00162261 + 42 ang 3 4 7 0 109.85827344 -0.00474132 + 43 ang 6 4 5 0 108.04615233 -0.00013876 + 44 ang 6 4 7 0 107.04212518 0.00314039 + 45 ang 5 4 7 0 107.95615010 0.00273991 + 46 ang 1 8 16 0 61.32865789 0.12294941 + 47 ang 1 8 14 0 85.64041325 0.00515057 + 48 ang 9 8 16 0 119.13165622 -0.11122568 + 49 ang 9 8 14 0 93.91667414 -0.01716199 + 50 ang 16 8 14 0 146.94475721 0.12901515 + 51 ang 14 13 3 0 91.29949712 0.03429220 + 52 ang 13 14 8 0 105.02761760 -0.04819484 + 53 ang 13 14 16 0 90.78944527 -0.00257179 + 54 ang 15 16 18 0 119.72076336 0.01269513 + 55 ang 15 16 17 0 118.87613013 0.01548814 + 56 ang 15 16 1 0 96.57236707 -0.01258973 + 57 ang 15 16 8 0 76.66562469 -0.00253652 + 58 ang 15 16 2 0 119.80942113 -0.06329080 + 59 ang 15 16 14 0 89.97316856 -0.06520737 + 60 ang 18 16 17 0 119.39806242 0.01477094 + 61 ang 18 16 1 0 93.60988643 -0.05484558 + 62 ang 18 16 8 0 121.65360058 -0.08166592 + 63 ang 18 16 2 0 85.45022080 -0.02071451 + 64 ang 18 16 14 0 103.83663009 -0.00395175 + 65 ang 17 16 1 0 93.96284477 -0.07266255 + 66 ang 17 16 8 0 85.50904783 -0.04608068 + 67 ang 17 16 2 0 78.74082625 -0.04959341 + 68 ang 17 16 14 0 90.21216560 -0.07078202 + 69 ang 8 16 2 0 45.89830891 -0.06564231 + 70 ang 8 16 14 0 18.58271480 -0.08250422 + 71 ang 2 16 14 0 29.98728661 0.00291763 + 72 dih 8 1 2 3 184.90069005 -0.07807377 + 73 dih 8 1 2 11 7.52939670 -0.09464288 + 74 dih 8 1 2 16 100.37607466 -0.11254617 + 75 dih 10 1 2 3 -7.57490171 0.09061607 + 76 dih 10 1 2 11 175.05380494 0.07404695 + 77 dih 10 1 2 16 267.90048290 0.05614366 + 78 dih 16 1 2 3 84.52461539 0.03447241 + 79 dih 16 1 2 11 267.15332204 0.01790329 + 80 dih 1 2 3 4 5.41223222 -0.02544210 + 81 dih 1 2 3 12 186.90122164 -0.00945127 + 82 dih 1 2 3 13 99.79674199 -0.03907959 + 83 dih 11 2 3 4 182.92727468 -0.00945429 + 84 dih 11 2 3 12 4.41626411 0.00653654 + 85 dih 11 2 3 13 -82.68821555 -0.02309178 + 86 dih 16 2 3 4 58.65013363 0.02656470 + 87 dih 16 2 3 12 240.13912306 0.04255553 + 88 dih 16 2 3 13 153.03464341 0.01292721 + 89 dih 2 3 4 6 49.88986902 -0.00896743 + 90 dih 2 3 4 5 171.27758053 -0.00962473 + 91 dih 2 3 4 7 -69.07214424 -0.01036496 + 92 dih 12 3 4 6 228.47272876 -0.02424082 + 93 dih 12 3 4 5 -10.13955974 -0.02489812 + 94 dih 12 3 4 7 109.51071550 -0.02563835 + 95 dih 13 3 4 6 -37.42614309 0.05665959 + 96 dih 13 3 4 5 83.96156841 0.05600228 + 97 dih 13 3 4 7 203.61184365 0.05526205 + 98 dih 2 1 8 16 250.39253016 0.05746495 + 99 dih 2 1 8 14 69.07472002 0.07628335 + 100 dih 10 1 8 16 82.15079258 -0.10304356 + 101 dih 10 1 8 14 260.83298243 -0.08422516 + 102 dih 16 1 8 14 178.68218985 0.01881839 + 103 dih 3 13 14 8 -5.34847550 -0.01600044 + 104 dih 3 13 14 16 -7.97449300 -0.00592109 + 105 dih 2 1 16 15 169.49952353 -0.04000685 + 106 dih 2 1 16 18 -70.01539531 -0.03882317 + 107 dih 2 1 16 17 49.81269920 -0.04037692 + 108 dih 2 1 16 8 123.07481590 -0.01533163 + 109 dih 8 1 16 15 46.42470763 -0.02467522 + 110 dih 8 1 16 18 166.90978879 -0.02349154 + 111 dih 8 1 16 17 -73.26211671 -0.02504529 + 112 dih 8 1 16 2 236.92518410 0.01533163 + 113 dih 10 1 16 15 -69.41960587 -0.03976086 + 114 dih 10 1 16 18 51.06547529 -0.03857718 + 115 dih 10 1 16 17 170.89356980 -0.04013093 + 116 dih 10 1 16 8 244.15568650 -0.01508564 + 117 dih 10 1 16 2 121.08087060 0.00024599 + 118 dih 1 8 16 15 227.70147740 -0.02366936 + 119 dih 1 8 16 18 -15.39891820 -0.01245913 + 120 dih 1 8 16 17 106.60755974 -0.05506334 + 121 dih 1 8 16 2 27.94645446 -0.01872100 + 122 dih 1 8 16 14 2.40952423 -0.01704403 + 123 dih 9 8 16 15 46.57985664 -0.02167697 + 124 dih 9 8 16 18 163.47946105 -0.01046674 + 125 dih 9 8 16 17 -74.51406101 -0.05307095 + 126 dih 9 8 16 1 178.87837925 0.00199239 + 127 dih 9 8 16 2 206.82483371 -0.01672861 + 128 dih 9 8 16 14 181.28790347 -0.01505163 + 129 dih 14 8 16 15 225.29195317 -0.00662534 + 130 dih 14 8 16 18 -17.80844243 0.00458490 + 131 dih 14 8 16 17 104.19803552 -0.03801932 + 132 dih 14 8 16 1 -2.40952423 0.01704403 + 133 dih 14 8 16 2 25.53693023 -0.00167698 + 134 dih 2 3 13 14 -10.03970438 0.01239064 + 135 dih 4 3 13 14 108.55449697 0.00974979 + 136 dih 12 3 13 14 226.93574866 0.01749510 + 137 dih 1 8 14 13 -12.68274073 0.02461396 + 138 dih 1 8 14 16 -2.12007689 0.00952371 + 139 dih 9 8 14 13 168.30973665 0.02427181 + 140 dih 9 8 14 16 178.87240050 0.00918156 + 141 dih 16 8 14 13 -10.56266385 0.01509025 + 142 dih 1 2 16 15 -12.04350727 -0.03700207 + 143 dih 1 2 16 18 109.79932402 -0.05437355 + 144 dih 1 2 16 17 230.99290050 -0.02374049 + 145 dih 1 2 16 8 -34.31774921 -0.01832634 + 146 dih 1 2 16 14 -18.36400555 -0.08771561 + 147 dih 3 2 16 15 226.10796290 -0.01877086 + 148 dih 3 2 16 18 -12.04920581 -0.03614234 + 149 dih 3 2 16 17 109.14437067 -0.00550928 + 150 dih 3 2 16 1 238.15147017 0.01823121 + 151 dih 3 2 16 8 203.83372097 -0.00009513 + 152 dih 3 2 16 14 219.78746462 -0.06948439 + 153 dih 11 2 16 15 100.20523649 0.00164995 + 154 dih 11 2 16 18 222.04806778 -0.01572153 + 155 dih 11 2 16 17 -16.75835574 0.01491153 + 156 dih 11 2 16 1 112.24874376 0.03865202 + 157 dih 11 2 16 8 77.93099455 0.02032568 + 158 dih 11 2 16 14 93.88473821 -0.04906359 + 159 dih 13 14 16 15 213.55372125 0.00438813 + 160 dih 13 14 16 18 -25.75082807 -0.00158426 + 161 dih 13 14 16 17 94.67748448 -0.00629367 + 162 dih 13 14 16 8 169.80152492 0.01262279 + 163 dih 13 14 16 2 28.07228560 -0.04083935 + 164 dih 8 14 16 15 43.75219633 -0.00823466 + 165 dih 8 14 16 18 164.44764701 -0.01420704 + 166 dih 8 14 16 17 -75.12404044 -0.01891645 + 167 dih 8 14 16 2 218.27076067 -0.05346214 + +---------------------------------------------------------------------- +Geometry Convergence after Step 126 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48710441 Hartree +energy change -0.00001351 0.00018000 T +constrained gradient max 0.00222033 0.00100000 F +constrained gradient rms 0.00060034 0.00066667 T +gradient max 0.00222033 +gradient rms 0.00060034 +cart. step max 0.02715016 0.01000000 F +cart. step rms 0.01116919 0.00666667 F + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.44309531 -0.74971620 0.14027570 + 2 C 1.41934175 -0.95177866 1.02089443 + 3 C 0.93403418 0.00273092 2.01563913 + 4 C 1.54591675 1.45470830 2.04124548 + 5 F 0.87556508 2.25742431 2.88641460 + 6 F 1.53856442 2.04130664 0.80272833 + 7 F 2.85925576 1.40227368 2.45620871 + 8 C 2.78817480 -1.71855475 -0.84581834 + 9 N 3.07445751 -2.49343717 -1.66611256 + 10 H 2.92571524 0.21760743 0.03740892 + 11 H 0.90821284 -1.91131329 1.05064970 + 12 O 0.08911571 -0.28179701 2.85246891 + 13 I -1.76821499 0.70240619 -0.58972664 + 14 I -0.44180563 -0.73995933 -2.49409421 + 15 H 5.30101570 -1.30684852 0.55232144 + 16 C 4.64704914 -1.34843886 1.41578793 + 17 H 4.27492479 -2.31099215 1.74576463 + 18 H 4.57448221 -0.49398327 2.07738640 + +Total System Charge 0.00000 + + *** GOStep127 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000454 -0.000239 -0.000894 + 2 C 0.000645 0.000316 0.001026 + 3 C 0.000134 -0.000480 -0.000052 + 4 C -0.000078 0.000094 0.000022 + 5 F -0.000073 0.000006 -0.000055 + 6 F 0.000037 -0.000015 0.000019 + 7 F -0.000046 -0.000037 0.000053 + 8 C 0.000228 0.000510 0.000360 + 9 N 0.000094 -0.000086 -0.000127 + 10 H 0.000049 -0.000060 0.000084 + 11 H -0.000085 0.000066 -0.000086 + 12 O 0.000213 0.000111 0.000180 + 13 I -0.000239 0.000295 0.000099 + 14 I 0.000045 -0.000456 -0.000574 + 15 H 0.000075 -0.000111 0.000026 + 16 C -0.000565 -0.000028 -0.000064 + 17 H -0.000016 0.000044 0.000061 + 18 H 0.000037 0.000072 -0.000077 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.38843E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38843 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36542665 -0.08860378 + 2 bnd 2 3 0 0 1.46155020 0.01002898 + 3 bnd 3 4 0 0 1.57584716 0.00252201 + 4 bnd 4 6 0 0 1.37042927 -0.00136754 + 5 bnd 4 5 0 0 1.34463199 0.00073364 + 6 bnd 4 7 0 0 1.37833349 -0.00447092 + 7 bnd 1 8 0 0 1.42481909 -0.01015347 + 8 bnd 8 9 0 0 1.16416630 -0.00154630 + 9 bnd 1 10 0 0 1.08591832 0.00095688 + 10 bnd 2 11 0 0 1.08758671 0.00040216 + 11 bnd 3 12 0 0 1.22275404 -0.00730975 + 12 bnd 13 14 0 0 2.73247066 0.04066434 + 13 bnd 15 16 0 0 1.08396328 -0.00158376 + 14 bnd 16 18 0 0 1.08308488 0.00039894 + 15 bnd 16 17 0 0 1.08345281 -0.00081391 + 16 bnd 1 16 0 0 2.61587706 0.54646137 + 17 bnd 8 16 0 0 2.95080710 0.24796379 + 18 bnd 3 13 0 0 3.81832776 0.09333169 + 19 bnd 8 14 0 0 3.75596005 -0.08986183 + 20 bnd 2 16 0 0 3.27587778 0.44641368 + 21 bnd 14 16 0 0 6.44622902 0.39008761 + 22 ang 2 1 8 0 121.82419840 0.01799105 + 23 ang 2 1 10 0 121.74503321 0.01367715 + 24 ang 2 1 16 0 106.46058107 0.00268878 + 25 ang 8 1 10 0 115.62721677 0.00247286 + 26 ang 8 1 16 0 88.72659019 -0.09690045 + 27 ang 10 1 16 0 82.85528633 -0.04960566 + 28 ang 1 2 3 0 126.24696170 -0.01699461 + 29 ang 1 2 11 0 120.03783487 0.01426025 + 30 ang 1 2 16 0 49.97815872 0.04590883 + 31 ang 3 2 11 0 113.67285023 0.00331625 + 32 ang 3 2 16 0 108.91716984 -0.01243899 + 33 ang 11 2 16 0 110.66655997 -0.02258104 + 34 ang 2 3 4 0 118.93867153 0.00295828 + 35 ang 2 3 12 0 122.90674752 -0.00438849 + 36 ang 2 3 13 0 83.69986299 -0.06449237 + 37 ang 4 3 12 0 118.13744107 0.00116286 + 38 ang 4 3 13 0 96.72148475 0.02042074 + 39 ang 12 3 13 0 91.17995599 0.05711119 + 40 ang 3 4 6 0 112.18666903 0.00053989 + 41 ang 3 4 5 0 111.51158400 -0.00131601 + 42 ang 3 4 7 0 109.86583573 -0.00417568 + 43 ang 6 4 5 0 108.04980471 -0.00021373 + 44 ang 6 4 7 0 107.06629836 0.00288606 + 45 ang 5 4 7 0 107.96938124 0.00260439 + 46 ang 1 8 16 0 62.40902062 0.12217871 + 47 ang 1 8 14 0 85.31238797 0.00423684 + 48 ang 9 8 16 0 117.94471159 -0.10973320 + 49 ang 9 8 14 0 94.34025868 -0.01694384 + 50 ang 16 8 14 0 147.71501979 0.12723966 + 51 ang 14 13 3 0 92.02184336 0.03238750 + 52 ang 13 14 8 0 104.42610325 -0.04657325 + 53 ang 13 14 16 0 90.59105550 -0.00160357 + 54 ang 15 16 18 0 119.78469720 0.01277583 + 55 ang 15 16 17 0 118.94100292 0.01559883 + 56 ang 15 16 1 0 96.37920295 -0.01309908 + 57 ang 15 16 8 0 76.95834898 -0.00405117 + 58 ang 15 16 2 0 119.58857978 -0.06461057 + 59 ang 15 16 14 0 89.39797534 -0.06474543 + 60 ang 18 16 17 0 119.46063167 0.01471325 + 61 ang 18 16 1 0 93.48778507 -0.05498375 + 62 ang 18 16 8 0 121.66283861 -0.08240659 + 63 ang 18 16 2 0 84.95689339 -0.01913944 + 64 ang 18 16 14 0 104.07204753 -0.00502814 + 65 ang 17 16 1 0 93.58151236 -0.07245065 + 66 ang 17 16 8 0 84.58485417 -0.04431251 + 67 ang 17 16 2 0 78.80644629 -0.05038146 + 68 ang 17 16 14 0 89.85378787 -0.07057759 + 69 ang 8 16 2 0 45.74167530 -0.06625536 + 70 ang 8 16 14 0 18.13256638 -0.08140746 + 71 ang 2 16 14 0 30.41646031 0.00104863 + 72 dih 8 1 2 3 183.77513173 -0.07634226 + 73 dih 8 1 2 11 6.29834519 -0.09160736 + 74 dih 8 1 2 16 98.98036448 -0.11120774 + 75 dih 10 1 2 3 -6.94141577 0.08919542 + 76 dih 10 1 2 11 175.58179769 0.07393032 + 77 dih 10 1 2 16 268.26381698 0.05432994 + 78 dih 16 1 2 3 84.79476725 0.03486548 + 79 dih 16 1 2 11 267.31798071 0.01960038 + 80 dih 1 2 3 4 4.99561538 -0.02306729 + 81 dih 1 2 3 12 186.53094796 -0.00862172 + 82 dih 1 2 3 13 99.21133774 -0.03527970 + 83 dih 11 2 3 4 182.61067126 -0.00830219 + 84 dih 11 2 3 12 4.14600385 0.00614339 + 85 dih 11 2 3 13 -83.17360638 -0.02051459 + 86 dih 16 2 3 4 58.72044288 0.02824543 + 87 dih 16 2 3 12 240.25577547 0.04269100 + 88 dih 16 2 3 13 152.93616524 0.01603303 + 89 dih 2 3 4 6 50.40345420 -0.00777204 + 90 dih 2 3 4 5 171.76342136 -0.00861230 + 91 dih 2 3 4 7 -68.56669604 -0.00895225 + 92 dih 12 3 4 6 228.94172198 -0.02158972 + 93 dih 12 3 4 5 -9.69831086 -0.02242998 + 94 dih 12 3 4 7 109.97157174 -0.02276993 + 95 dih 13 3 4 6 -36.09364304 0.05464842 + 96 dih 13 3 4 5 85.26632412 0.05380816 + 97 dih 13 3 4 7 204.93620672 0.05346821 + 98 dih 2 1 8 16 251.35062673 0.05581548 + 99 dih 2 1 8 14 70.68529872 0.07330576 + 100 dih 10 1 8 16 81.45168580 -0.10171841 + 101 dih 10 1 8 14 260.78635779 -0.08422812 + 102 dih 16 1 8 14 179.33467199 0.01749028 + 103 dih 3 13 14 8 -4.73250163 -0.01361127 + 104 dih 3 13 14 16 -7.74632053 -0.00377889 + 105 dih 2 1 16 15 170.60263605 -0.04404578 + 106 dih 2 1 16 18 -68.89468723 -0.04288147 + 107 dih 2 1 16 17 50.94118235 -0.04448524 + 108 dih 2 1 16 8 122.91664441 -0.01611976 + 109 dih 8 1 16 15 47.68599164 -0.02792602 + 110 dih 8 1 16 18 168.18866836 -0.02676171 + 111 dih 8 1 16 17 -71.97546206 -0.02836548 + 112 dih 8 1 16 2 237.08335559 0.01611976 + 113 dih 10 1 16 15 -68.34089175 -0.04327143 + 114 dih 10 1 16 18 52.16178497 -0.04210711 + 115 dih 10 1 16 17 171.99765455 -0.04371088 + 116 dih 10 1 16 8 243.97311661 -0.01534540 + 117 dih 10 1 16 2 121.05647219 0.00077436 + 118 dih 1 8 16 15 228.96820122 -0.02662967 + 119 dih 1 8 16 18 -13.88890466 -0.01620036 + 120 dih 1 8 16 17 107.57519256 -0.05788415 + 121 dih 1 8 16 2 27.93857141 -0.01861446 + 122 dih 1 8 16 14 1.24153034 -0.01498325 + 123 dih 9 8 16 15 47.77572987 -0.02480183 + 124 dih 9 8 16 18 164.91862399 -0.01437251 + 125 dih 9 8 16 17 -73.61727879 -0.05605631 + 126 dih 9 8 16 1 178.80752865 0.00182784 + 127 dih 9 8 16 2 206.74610006 -0.01678662 + 128 dih 9 8 16 14 180.04905899 -0.01315540 + 129 dih 14 8 16 15 227.72667088 -0.01164643 + 130 dih 14 8 16 18 -15.13043500 -0.00121711 + 131 dih 14 8 16 17 106.33366222 -0.04290091 + 132 dih 14 8 16 1 -1.24153034 0.01498325 + 133 dih 14 8 16 2 26.69704107 -0.00363121 + 134 dih 2 3 13 14 -10.59925483 0.01024303 + 135 dih 4 3 13 14 107.90153583 0.00746527 + 136 dih 12 3 13 14 226.41596748 0.01557220 + 137 dih 1 8 14 13 -13.52099330 0.02226293 + 138 dih 1 8 14 16 -1.10401400 0.00776753 + 139 dih 9 8 14 13 167.53955733 0.02209825 + 140 dih 9 8 14 16 179.95653664 0.00760285 + 141 dih 16 8 14 13 -12.41697931 0.01449540 + 142 dih 1 2 16 15 -10.75466279 -0.04149657 + 143 dih 1 2 16 18 110.80237022 -0.05813902 + 144 dih 1 2 16 17 232.18657196 -0.02784757 + 145 dih 1 2 16 8 -34.45923048 -0.01893423 + 146 dih 1 2 16 14 -18.42731246 -0.08776675 + 147 dih 3 2 16 15 227.34910912 -0.02227367 + 148 dih 3 2 16 18 -11.09385787 -0.03891613 + 149 dih 3 2 16 17 110.29034387 -0.00862467 + 150 dih 3 2 16 1 238.10377191 0.01922290 + 151 dih 3 2 16 8 203.64454143 0.00028866 + 152 dih 3 2 16 14 219.67645945 -0.06854385 + 153 dih 11 2 16 15 101.69428058 -0.00176763 + 154 dih 11 2 16 18 223.25131360 -0.01841009 + 155 dih 11 2 16 17 -15.36448466 0.01188137 + 156 dih 11 2 16 1 112.44894338 0.03972893 + 157 dih 11 2 16 8 77.98971290 0.02079470 + 158 dih 11 2 16 14 94.02163092 -0.04803782 + 159 dih 13 14 16 15 214.10851366 -0.00119214 + 160 dih 13 14 16 18 -25.26065008 -0.00713142 + 161 dih 13 14 16 17 95.16390290 -0.01200731 + 162 dih 13 14 16 8 167.97982821 0.01211255 + 163 dih 13 14 16 2 27.44094598 -0.04261277 + 164 dih 8 14 16 15 46.12868545 -0.01330469 + 165 dih 8 14 16 18 166.75952171 -0.01924397 + 166 dih 8 14 16 17 -72.81592531 -0.02411986 + 167 dih 8 14 16 2 219.46111776 -0.05472532 + Increase Hessian eigenvalue threshold to 2.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 127 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48711037 Hartree +energy change -0.00000596 0.00018000 T +constrained gradient max 0.00102075 0.00100000 F +constrained gradient rms 0.00029055 0.00066667 T +gradient max 0.00102075 +gradient rms 0.00029055 +cart. step max 0.01581000 0.01000000 F +cart. step rms 0.00537170 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43909169 -0.74743202 0.14286385 + 2 C 1.41729215 -0.94924322 1.02391537 + 3 C 0.93252766 0.00629532 2.01797721 + 4 C 1.54530953 1.45796667 2.04166083 + 5 F 0.88036180 2.26034874 2.89138356 + 6 F 1.53025350 2.04500563 0.80338882 + 7 F 2.86118196 1.40526677 2.44827081 + 8 C 2.78576502 -1.71825838 -0.84042428 + 9 N 3.07370336 -2.49455450 -1.65872927 + 10 H 2.92197438 0.21974854 0.03929561 + 11 H 0.90659968 -1.90897798 1.05549188 + 12 O 0.08652543 -0.27707646 2.85402293 + 13 I -1.76928553 0.68659619 -0.59177164 + 14 I -0.43085367 -0.73389282 -2.50519745 + 15 H 5.30217049 -1.30075340 0.54851878 + 16 C 4.65028402 -1.35340391 1.41292665 + 17 H 4.28042895 -2.32021519 1.73280169 + 18 H 4.57557015 -0.50578175 2.08304719 + +Total System Charge 0.00000 + + *** GOStep128 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.001357 -0.000420 -0.000004 + 2 C 0.001625 0.000570 0.000035 + 3 C 0.000444 -0.000476 -0.000080 + 4 C -0.000101 0.000013 0.000028 + 5 F -0.000051 0.000049 -0.000057 + 6 F 0.000069 -0.000008 0.000010 + 7 F -0.000044 0.000021 0.000021 + 8 C 0.000158 0.000436 0.000641 + 9 N 0.000051 0.000087 0.000003 + 10 H -0.000022 0.000010 0.000087 + 11 H -0.000069 0.000038 -0.000072 + 12 O 0.000076 -0.000053 0.000086 + 13 I -0.000346 0.000417 0.000288 + 14 I 0.000191 -0.000604 -0.000764 + 15 H 0.000064 -0.000107 0.000002 + 16 C -0.000719 -0.000074 -0.000224 + 17 H -0.000011 0.000049 0.000060 + 18 H 0.000041 0.000051 -0.000061 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.37355E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.37355 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36420447 0.08751706 + 2 bnd 2 3 0 0 1.46157772 -0.00957547 + 3 bnd 3 4 0 0 1.57588459 -0.00245564 + 4 bnd 4 6 0 0 1.37045941 0.00140855 + 5 bnd 4 5 0 0 1.34461935 -0.00076231 + 6 bnd 4 7 0 0 1.37827037 0.00423323 + 7 bnd 1 8 0 0 1.42461987 0.00963983 + 8 bnd 8 9 0 0 1.16411650 0.00164530 + 9 bnd 1 10 0 0 1.08597436 -0.00082690 + 10 bnd 2 11 0 0 1.08760962 -0.00035582 + 11 bnd 3 12 0 0 1.22269856 0.00704665 + 12 bnd 13 14 0 0 2.73320091 -0.04036958 + 13 bnd 15 16 0 0 1.08394142 0.00149550 + 14 bnd 16 18 0 0 1.08310065 -0.00034255 + 15 bnd 16 17 0 0 1.08343752 0.00076738 + 16 bnd 1 16 0 0 2.62099847 -0.52554468 + 17 bnd 8 16 0 0 2.94739551 -0.25785485 + 18 bnd 3 13 0 0 3.81751134 -0.09523121 + 19 bnd 8 14 0 0 3.75327604 0.07967425 + 20 bnd 2 16 0 0 3.28129732 -0.42515473 + 21 bnd 14 16 0 0 6.44619661 -0.38819288 + 22 ang 2 1 8 0 121.81770215 -0.01678541 + 23 ang 2 1 10 0 121.76204899 -0.01334430 + 24 ang 2 1 16 0 106.54335123 -0.00122538 + 25 ang 8 1 10 0 115.65110701 -0.00164936 + 26 ang 8 1 16 0 88.37298469 0.08488048 + 27 ang 10 1 16 0 82.93422719 0.05034183 + 28 ang 1 2 3 0 126.22529427 0.01738869 + 29 ang 1 2 11 0 120.06557435 -0.01412392 + 30 ang 1 2 16 0 49.96962634 -0.04542325 + 31 ang 3 2 11 0 113.66703167 -0.00381016 + 32 ang 3 2 16 0 109.06756957 0.01660166 + 33 ang 11 2 16 0 110.51858310 0.01854280 + 34 ang 2 3 4 0 118.91370846 -0.00364208 + 35 ang 2 3 12 0 122.88969492 0.00435816 + 36 ang 2 3 13 0 83.47077626 0.05651821 + 37 ang 4 3 12 0 118.18148067 -0.00042567 + 38 ang 4 3 13 0 96.96830111 -0.01432752 + 39 ang 12 3 13 0 91.09140813 -0.05597683 + 40 ang 3 4 6 0 112.13174642 -0.00196282 + 41 ang 3 4 5 0 111.52465868 0.00136539 + 42 ang 3 4 7 0 109.90468882 0.00484705 + 43 ang 6 4 5 0 108.05581426 0.00055189 + 44 ang 6 4 7 0 107.06320220 -0.00263847 + 45 ang 5 4 7 0 107.97011682 -0.00243108 + 46 ang 1 8 16 0 62.73542638 -0.11120534 + 47 ang 1 8 14 0 85.34636252 -0.00506192 + 48 ang 9 8 16 0 117.61274710 0.09814846 + 49 ang 9 8 14 0 94.30597024 0.01823371 + 50 ang 16 8 14 0 148.08000749 -0.11628205 + 51 ang 14 13 3 0 92.25752966 -0.02398556 + 52 ang 13 14 8 0 104.20927603 0.04022406 + 53 ang 13 14 16 0 90.59748184 0.00127740 + 54 ang 15 16 18 0 119.79316670 -0.01230427 + 55 ang 15 16 17 0 118.95298847 -0.01509405 + 56 ang 15 16 1 0 96.29864498 0.01096080 + 57 ang 15 16 8 0 77.10166665 0.00829989 + 58 ang 15 16 2 0 119.47372720 0.06243538 + 59 ang 15 16 14 0 89.12133708 0.05559228 + 60 ang 18 16 17 0 119.48077760 -0.01401592 + 61 ang 18 16 1 0 93.47873454 0.05455514 + 62 ang 18 16 8 0 121.75260999 0.08609946 + 63 ang 18 16 2 0 84.77839636 0.01247733 + 64 ang 18 16 14 0 104.26913558 0.00947695 + 65 ang 17 16 1 0 93.51904890 0.06956049 + 66 ang 17 16 8 0 84.22071196 0.03178690 + 67 ang 17 16 2 0 78.96363182 0.05440576 + 68 ang 17 16 14 0 89.77829865 0.06976132 + 69 ang 8 16 2 0 45.67910832 0.06491323 + 70 ang 8 16 14 0 17.92994321 0.07522808 + 71 ang 2 16 14 0 30.62375295 0.00633519 + 72 dih 8 1 2 3 183.63320288 0.06939331 + 73 dih 8 1 2 11 6.14891397 0.08372453 + 74 dih 8 1 2 16 98.59451028 0.09774114 + 75 dih 10 1 2 3 -6.85102537 -0.08460026 + 76 dih 10 1 2 11 175.66468572 -0.07026905 + 77 dih 10 1 2 16 268.11028203 -0.05625243 + 78 dih 16 1 2 3 85.03869260 -0.02834783 + 79 dih 16 1 2 11 267.55440369 -0.01401661 + 80 dih 1 2 3 4 4.91846264 0.01897641 + 81 dih 1 2 3 12 186.35969262 0.00327352 + 82 dih 1 2 3 13 99.29348706 0.03377535 + 83 dih 11 2 3 4 182.54138149 0.00510895 + 84 dih 11 2 3 12 3.98261147 -0.01059394 + 85 dih 11 2 3 13 -83.08359409 0.01990789 + 86 dih 16 2 3 4 58.73377326 -0.02900954 + 87 dih 16 2 3 12 240.17500324 -0.04471243 + 88 dih 16 2 3 13 153.10879768 -0.01421060 + 89 dih 2 3 4 6 50.75386117 0.01833479 + 90 dih 2 3 4 5 172.09198647 0.01863484 + 91 dih 2 3 4 7 -68.20318257 0.01966652 + 92 dih 12 3 4 6 229.38088952 0.03334004 + 93 dih 12 3 4 5 -9.28098518 0.03364009 + 94 dih 12 3 4 7 110.42384578 0.03467177 + 95 dih 13 3 4 6 -35.61343061 -0.03823791 + 96 dih 13 3 4 5 85.72469469 -0.03793785 + 97 dih 13 3 4 7 205.42952565 -0.03690617 + 98 dih 2 1 8 16 251.48172511 -0.04998477 + 99 dih 2 1 8 14 71.13269606 -0.05579632 + 100 dih 10 1 8 16 81.36425042 0.09673126 + 101 dih 10 1 8 14 261.01522138 0.09091971 + 102 dih 16 1 8 14 179.65097096 -0.00581155 + 103 dih 3 13 14 8 -4.09793896 0.03141012 + 104 dih 3 13 14 16 -7.36438167 0.01243320 + 105 dih 2 1 16 15 171.13471579 0.06159784 + 106 dih 2 1 16 18 -68.36646230 0.06051463 + 107 dih 2 1 16 17 51.48213406 0.06240153 + 108 dih 2 1 16 8 122.80420510 0.01327966 + 109 dih 8 1 16 15 48.33051069 0.04831818 + 110 dih 8 1 16 18 168.82933261 0.04723496 + 111 dih 8 1 16 17 -71.32207103 0.04912187 + 112 dih 8 1 16 2 237.19579490 -0.01327966 + 113 dih 10 1 16 15 -67.76694904 0.06143233 + 114 dih 10 1 16 18 52.73187288 0.06034912 + 115 dih 10 1 16 17 172.58046924 0.06223602 + 116 dih 10 1 16 8 243.90254027 0.01311415 + 117 dih 10 1 16 2 121.09833517 -0.00016551 + 118 dih 1 8 16 15 229.61453119 0.04716017 + 119 dih 1 8 16 18 -13.14477408 0.03978660 + 120 dih 1 8 16 17 108.12537096 0.07476715 + 121 dih 1 8 16 2 27.91902377 0.01796584 + 122 dih 1 8 16 14 0.65795572 -0.00375270 + 123 dih 9 8 16 15 48.39889373 0.04442082 + 124 dih 9 8 16 18 165.63958846 0.03704726 + 125 dih 9 8 16 17 -73.09026650 0.07202780 + 126 dih 9 8 16 1 178.78436254 -0.00273934 + 127 dih 9 8 16 2 206.70338632 0.01522649 + 128 dih 9 8 16 14 179.44231827 -0.00649204 + 129 dih 14 8 16 15 228.95657546 0.05091287 + 130 dih 14 8 16 18 -13.80272981 0.04353930 + 131 dih 14 8 16 17 107.46741523 0.07851985 + 132 dih 14 8 16 1 -0.65795572 0.00375270 + 133 dih 14 8 16 2 27.26106805 0.02171854 + 134 dih 2 3 13 14 -11.19557402 -0.02676000 + 135 dih 4 3 13 14 107.24721111 -0.02543162 + 136 dih 12 3 13 14 225.81479640 -0.03245766 + 137 dih 1 8 14 13 -14.21844253 -0.04338260 + 138 dih 1 8 14 16 -0.58678907 0.00796967 + 139 dih 9 8 14 13 166.86390576 -0.04248012 + 140 dih 9 8 14 16 180.49555922 0.00887215 + 141 dih 16 8 14 13 -13.63165346 -0.05135227 + 142 dih 1 2 16 15 -10.13412497 0.06211226 + 143 dih 1 2 16 18 111.29632914 0.07431207 + 144 dih 1 2 16 17 232.71703769 0.04580300 + 145 dih 1 2 16 8 -34.58509434 0.01553642 + 146 dih 1 2 16 14 -18.51464694 0.08777702 + 147 dih 3 2 16 15 228.11360394 0.04577647 + 148 dih 3 2 16 18 -10.45594195 0.05797629 + 149 dih 3 2 16 17 110.96476661 0.02946722 + 150 dih 3 2 16 1 238.24772892 -0.01633579 + 151 dih 3 2 16 8 203.66263458 -0.00079937 + 152 dih 3 2 16 14 219.73308197 0.07144123 + 153 dih 11 2 16 15 102.46206974 0.02569607 + 154 dih 11 2 16 18 223.89252385 0.03789589 + 155 dih 11 2 16 17 -14.68676760 0.00938682 + 156 dih 11 2 16 1 112.59619471 -0.03641618 + 157 dih 11 2 16 8 78.01110038 -0.02087976 + 158 dih 11 2 16 14 94.08154777 0.05136084 + 159 dih 13 14 16 15 214.12221406 0.00359981 + 160 dih 13 14 16 18 -25.29070194 0.00818366 + 161 dih 13 14 16 17 95.16137436 0.01423143 + 162 dih 13 14 16 8 166.79234088 -0.04770158 + 163 dih 13 14 16 2 26.83176294 0.02717912 + 164 dih 8 14 16 15 47.32987318 0.05130138 + 165 dih 8 14 16 18 167.91695719 0.05588523 + 166 dih 8 14 16 17 -71.63096651 0.06193301 + 167 dih 8 14 16 2 220.03942207 0.07488069 + Increase Hessian eigenvalue threshold to 4.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 128 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48711834 Hartree +energy change -0.00000797 0.00018000 T +constrained gradient max 0.00162151 0.00100000 F +constrained gradient rms 0.00038658 0.00066667 T +gradient max 0.00162151 +gradient rms 0.00038658 +cart. step max 0.01521541 0.01000000 F +cart. step rms 0.00628768 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43142656 -0.74432219 0.14080715 + 2 C 1.41243407 -0.94628234 1.02605588 + 3 C 0.92883139 0.01011124 2.02063686 + 4 C 1.54228118 1.46156163 2.04190636 + 5 F 0.88529436 2.26226116 2.89937328 + 6 F 1.51503808 2.05022330 0.80463101 + 7 F 2.86183218 1.40814158 2.43576172 + 8 C 2.78406308 -1.71972717 -0.83547699 + 9 N 3.07758976 -2.49978458 -1.64842364 + 10 H 2.91642239 0.22188031 0.03742682 + 11 H 0.90307459 -1.90663929 1.06078129 + 12 O 0.08402837 -0.27262393 2.85781846 + 13 I -1.76805891 0.67317108 -0.59245549 + 14 I -0.42057614 -0.72239817 -2.51677904 + 15 H 5.30738379 -1.29794559 0.54557461 + 16 C 4.65871590 -1.35967230 1.41171701 + 17 H 4.28770394 -2.32912771 1.72203914 + 18 H 4.58141595 -0.51718880 2.08804811 + +Total System Charge 0.00000 + + *** GOStep129 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000127 0.000082 -0.001969 + 2 C 0.000263 0.000311 0.001461 + 3 C 0.000172 -0.000544 0.000279 + 4 C -0.000015 0.000086 0.000085 + 5 F -0.000068 -0.000003 -0.000027 + 6 F -0.000005 -0.000021 -0.000054 + 7 F -0.000072 -0.000020 0.000018 + 8 C 0.000357 0.000577 0.001152 + 9 N 0.000196 -0.000198 -0.000308 + 10 H 0.000077 -0.000007 0.000134 + 11 H -0.000121 0.000048 0.000003 + 12 O 0.000064 0.000029 0.000046 + 13 I -0.000201 0.000325 0.000164 + 14 I 0.000097 -0.000510 -0.000598 + 15 H 0.000005 -0.000088 -0.000003 + 16 C -0.000905 -0.000165 -0.000446 + 17 H -0.000012 0.000052 0.000084 + 18 H 0.000042 0.000047 -0.000022 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.38695E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38695 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36484391 0.09330046 + 2 bnd 2 3 0 0 1.46210519 -0.01011406 + 3 bnd 3 4 0 0 1.57590649 -0.00254043 + 4 bnd 4 6 0 0 1.37044337 0.00142167 + 5 bnd 4 5 0 0 1.34461925 -0.00065604 + 6 bnd 4 7 0 0 1.37811124 0.00437186 + 7 bnd 1 8 0 0 1.42439394 0.00890969 + 8 bnd 8 9 0 0 1.16427220 0.00207687 + 9 bnd 1 10 0 0 1.08602750 -0.00087269 + 10 bnd 2 11 0 0 1.08762972 -0.00034806 + 11 bnd 3 12 0 0 1.22249922 0.00732141 + 12 bnd 13 14 0 0 2.73246125 -0.04205983 + 13 bnd 15 16 0 0 1.08387401 0.00158702 + 14 bnd 16 18 0 0 1.08313318 -0.00037270 + 15 bnd 16 17 0 0 1.08341751 0.00081748 + 16 bnd 1 16 0 0 2.63717376 -0.54361206 + 17 bnd 8 16 0 0 2.94853245 -0.25041250 + 18 bnd 3 13 0 0 3.81328170 -0.08089796 + 19 bnd 8 14 0 0 3.75381862 0.08113379 + 20 bnd 2 16 0 0 3.29514363 -0.44811194 + 21 bnd 14 16 0 0 6.45278290 -0.39697084 + 22 ang 2 1 8 0 121.87470828 -0.01649366 + 23 ang 2 1 10 0 121.78973848 -0.01364032 + 24 ang 2 1 16 0 106.46644153 -0.00643332 + 25 ang 8 1 10 0 115.68529505 -0.00238547 + 26 ang 8 1 16 0 87.78975803 0.09504474 + 27 ang 10 1 16 0 82.89423112 0.04854485 + 28 ang 1 2 3 0 126.25357565 0.01894683 + 29 ang 1 2 11 0 120.06712316 -0.01462933 + 30 ang 1 2 16 0 50.12964121 -0.04359795 + 31 ang 3 2 11 0 113.63805414 -0.00484792 + 32 ang 3 2 16 0 109.16567303 0.01154953 + 33 ang 11 2 16 0 110.29572057 0.02333699 + 34 ang 2 3 4 0 118.87430737 -0.00271237 + 35 ang 2 3 12 0 122.89639604 0.00441123 + 36 ang 2 3 13 0 83.19574970 0.05940600 + 37 ang 4 3 12 0 118.21430273 -0.00142933 + 38 ang 4 3 13 0 97.14631142 -0.02264554 + 39 ang 12 3 13 0 91.18935555 -0.04995684 + 40 ang 3 4 6 0 112.06726727 -0.00053361 + 41 ang 3 4 5 0 111.52241213 0.00100952 + 42 ang 3 4 7 0 109.93061981 0.00359001 + 43 ang 6 4 5 0 108.07357526 0.00046050 + 44 ang 6 4 7 0 107.08003842 -0.00259423 + 45 ang 5 4 7 0 107.97931771 -0.00220424 + 46 ang 1 8 16 0 63.34662715 -0.12033727 + 47 ang 1 8 14 0 85.04916167 -0.00420471 + 48 ang 9 8 16 0 116.98033824 0.10686108 + 49 ang 9 8 14 0 94.61716902 0.01796368 + 50 ang 16 8 14 0 148.39578109 -0.12524294 + 51 ang 14 13 3 0 92.58023776 -0.02982556 + 52 ang 13 14 8 0 103.96106441 0.04455029 + 53 ang 13 14 16 0 90.56517289 0.00024430 + 54 ang 15 16 18 0 119.82811725 -0.01269080 + 55 ang 15 16 17 0 118.99898638 -0.01550411 + 56 ang 15 16 1 0 96.14550529 0.01277258 + 57 ang 15 16 8 0 77.19807181 0.00545913 + 58 ang 15 16 2 0 119.26992061 0.06620464 + 59 ang 15 16 14 0 88.79402797 0.06345611 + 60 ang 18 16 17 0 119.51899606 -0.01475971 + 61 ang 18 16 1 0 93.39117591 0.05557306 + 62 ang 18 16 8 0 121.70216396 0.08379148 + 63 ang 18 16 2 0 84.55973506 0.01720671 + 64 ang 18 16 14 0 104.30939787 0.00654978 + 65 ang 17 16 1 0 93.30251708 0.07174672 + 66 ang 17 16 8 0 83.75997028 0.04129504 + 67 ang 17 16 2 0 78.95461260 0.05034827 + 68 ang 17 16 14 0 89.61013332 0.06988983 + 69 ang 8 16 2 0 45.55336250 0.06747207 + 70 ang 8 16 14 0 17.74963017 0.08014845 + 71 ang 2 16 14 0 30.78214444 0.00192991 + 72 dih 8 1 2 3 183.13467359 0.07081294 + 73 dih 8 1 2 11 5.62552507 0.08478817 + 74 dih 8 1 2 16 97.84201977 0.10698151 + 75 dih 10 1 2 3 -6.50870508 -0.08686553 + 76 dih 10 1 2 11 175.98214640 -0.07289030 + 77 dih 10 1 2 16 268.19864111 -0.05069696 + 78 dih 16 1 2 3 85.29265381 -0.03616857 + 79 dih 16 1 2 11 267.78350529 -0.02219334 + 80 dih 1 2 3 4 4.75850995 0.01975070 + 81 dih 1 2 3 12 186.19346897 0.00519001 + 82 dih 1 2 3 13 99.19047533 0.02661480 + 83 dih 11 2 3 4 182.40547534 0.00622789 + 84 dih 11 2 3 12 3.84043436 -0.00833279 + 85 dih 11 2 3 13 -83.16255928 0.01309199 + 86 dih 16 2 3 4 58.83414323 -0.02953957 + 87 dih 16 2 3 12 240.26910225 -0.04410025 + 88 dih 16 2 3 13 153.26610861 -0.02267546 + 89 dih 2 3 4 6 51.24504803 0.00497094 + 90 dih 2 3 4 5 172.55879573 0.00591420 + 91 dih 2 3 4 7 -67.70915554 0.00617196 + 92 dih 12 3 4 6 229.87773368 0.01890145 + 93 dih 12 3 4 5 -8.80851862 0.01984472 + 94 dih 12 3 4 7 110.92353011 0.02010248 + 95 dih 13 3 4 6 -34.90072773 -0.05040859 + 96 dih 13 3 4 5 86.41301997 -0.04946532 + 97 dih 13 3 4 7 206.14506870 -0.04920756 + 98 dih 2 1 8 16 251.93860172 -0.05049625 + 99 dih 2 1 8 14 71.96144489 -0.06619521 + 100 dih 10 1 8 16 81.02930099 0.09964619 + 101 dih 10 1 8 14 261.05214415 0.08394722 + 102 dih 16 1 8 14 180.02284317 -0.01569896 + 103 dih 3 13 14 8 -3.42017868 0.00761586 + 104 dih 3 13 14 16 -6.99283421 -0.00159257 + 105 dih 2 1 16 15 171.58718209 0.04914184 + 106 dih 2 1 16 18 -67.91320528 0.04812074 + 107 dih 2 1 16 17 51.94245605 0.04966731 + 108 dih 2 1 16 8 122.65981526 0.01618734 + 109 dih 8 1 16 15 48.92736683 0.03295450 + 110 dih 8 1 16 18 169.42697946 0.03193340 + 111 dih 8 1 16 17 -70.71735921 0.03347997 + 112 dih 8 1 16 2 237.34018474 -0.01618734 + 113 dih 10 1 16 15 -67.29901445 0.04796260 + 114 dih 10 1 16 18 53.20059818 0.04694150 + 115 dih 10 1 16 17 173.05625951 0.04848807 + 116 dih 10 1 16 8 243.77361872 0.01500810 + 117 dih 10 1 16 2 121.11380346 -0.00117923 + 118 dih 1 8 16 15 230.23300901 0.03157766 + 119 dih 1 8 16 18 -12.43256474 0.02208175 + 120 dih 1 8 16 17 108.56738038 0.06205912 + 121 dih 1 8 16 2 27.93187878 0.01968467 + 122 dih 1 8 16 14 -0.04342716 0.01214784 + 123 dih 9 8 16 15 48.99519995 0.02827600 + 124 dih 9 8 16 18 166.32962619 0.01878010 + 125 dih 9 8 16 17 -72.67042869 0.05875747 + 126 dih 9 8 16 1 178.76219093 -0.00330165 + 127 dih 9 8 16 2 206.69406972 0.01638302 + 128 dih 9 8 16 14 178.71876377 0.00884618 + 129 dih 14 8 16 15 230.27643618 0.01942982 + 130 dih 14 8 16 18 -12.38913758 0.00993392 + 131 dih 14 8 16 17 108.61080754 0.04991129 + 132 dih 14 8 16 1 0.04342716 -0.01214784 + 133 dih 14 8 16 2 27.97530594 0.00753683 + 134 dih 2 3 13 14 -11.82049531 -0.00413867 + 135 dih 4 3 13 14 106.54944405 -0.00151302 + 136 dih 12 3 13 14 225.18115936 -0.00918841 + 137 dih 1 8 14 13 -15.04397402 -0.01790091 + 138 dih 1 8 14 16 0.03895780 -0.00539264 + 139 dih 9 8 14 13 166.06255580 -0.01651244 + 140 dih 9 8 14 16 181.14548761 -0.00400417 + 141 dih 16 8 14 13 -15.08293181 -0.01250827 + 142 dih 1 2 16 15 -9.59912318 0.04714769 + 143 dih 1 2 16 18 111.69293264 0.06310812 + 144 dih 1 2 16 17 233.21812963 0.03330720 + 145 dih 1 2 16 8 -34.69920886 0.01973019 + 146 dih 1 2 16 14 -18.47291843 0.08861233 + 147 dih 3 2 16 15 228.70482339 0.02496141 + 148 dih 3 2 16 18 -10.00312080 0.04092183 + 149 dih 3 2 16 17 111.52207619 0.01112092 + 150 dih 3 2 16 1 238.30394657 -0.02218628 + 151 dih 3 2 16 8 203.60473771 -0.00245609 + 152 dih 3 2 16 14 219.83102814 0.06642605 + 153 dih 11 2 16 15 103.17526005 0.00653436 + 154 dih 11 2 16 18 224.46731587 0.02249478 + 155 dih 11 2 16 17 -14.00748714 -0.00730613 + 156 dih 11 2 16 1 112.77438323 -0.04061334 + 157 dih 11 2 16 8 78.07517438 -0.02088314 + 158 dih 11 2 16 14 94.30146481 0.04799900 + 159 dih 13 14 16 15 213.97828494 0.01068024 + 160 dih 13 14 16 18 -25.48637544 0.01659919 + 161 dih 13 14 16 17 94.96214180 0.02146820 + 162 dih 13 14 16 8 165.37199407 -0.01028169 + 163 dih 13 14 16 2 26.24316803 0.04798848 + 164 dih 8 14 16 15 48.60629088 0.02096193 + 165 dih 8 14 16 18 169.14163049 0.02688088 + 166 dih 8 14 16 17 -70.40985226 0.03174989 + 167 dih 8 14 16 2 220.87117396 0.05827017 + Increase Hessian eigenvalue threshold to 8.000000000000000E-004 + +---------------------------------------------------------------------- +Geometry Convergence after Step 129 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48712515 Hartree +energy change -0.00000681 0.00018000 T +constrained gradient max 0.00197121 0.00100000 F +constrained gradient rms 0.00044105 0.00066667 T +gradient max 0.00197121 +gradient rms 0.00044105 +cart. step max 0.01796440 0.01000000 F +cart. step rms 0.00512876 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43337519 -0.74398517 0.14581894 + 2 C 1.41284969 -0.94480733 1.02830157 + 3 C 0.92727213 0.01338328 2.02000049 + 4 C 1.54135212 1.46457569 2.03949807 + 5 F 0.88865898 2.26521542 2.90021872 + 6 F 1.50800753 2.05325969 0.80235498 + 7 F 2.86287020 1.41149734 2.42686005 + 8 C 2.78494330 -1.71938214 -0.83111321 + 9 N 3.07683775 -2.49966162 -1.64423630 + 10 H 2.91753870 0.22255803 0.04173888 + 11 H 0.90356072 -1.90518851 1.06310772 + 12 O 0.07948735 -0.26724804 2.85492329 + 13 I -1.77524191 0.65520669 -0.58595773 + 14 I -0.41143558 -0.70979781 -2.52153243 + 15 H 5.30707868 -1.29385964 0.54373216 + 16 C 4.65921995 -1.36448738 1.40979433 + 17 H 4.29141286 -2.33758394 1.71242266 + 18 H 4.58111289 -0.52805632 2.09351035 + +Total System Charge 0.00000 + + *** GOStep130 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000686 -0.000111 -0.000512 + 2 C 0.001087 0.000575 0.000388 + 3 C 0.000332 -0.000414 0.000031 + 4 C -0.000048 -0.000062 0.000108 + 5 F 0.000001 0.000027 -0.000052 + 6 F 0.000013 0.000023 -0.000031 + 7 F -0.000090 0.000069 0.000001 + 8 C 0.000399 0.000230 0.000788 + 9 N 0.000042 0.000115 0.000050 + 10 H -0.000086 0.000050 0.000115 + 11 H -0.000014 -0.000002 -0.000034 + 12 O -0.000032 -0.000079 0.000021 + 13 I -0.000307 0.000424 0.000348 + 14 I 0.000202 -0.000619 -0.000746 + 15 H -0.000009 -0.000092 0.000006 + 16 C -0.000839 -0.000219 -0.000512 + 17 H -0.000013 0.000055 0.000070 + 18 H 0.000049 0.000030 -0.000037 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.004) has overlap with TSRC: 0.38844E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38844 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36402985 -0.09662563 + 2 bnd 2 3 0 0 1.46197865 0.00968130 + 3 bnd 3 4 0 0 1.57589143 0.00257826 + 4 bnd 4 6 0 0 1.37046844 -0.00133007 + 5 bnd 4 5 0 0 1.34457143 0.00059991 + 6 bnd 4 7 0 0 1.37814246 -0.00452746 + 7 bnd 1 8 0 0 1.42456864 -0.00929256 + 8 bnd 8 9 0 0 1.16413384 -0.00256236 + 9 bnd 1 10 0 0 1.08602611 0.00091652 + 10 bnd 2 11 0 0 1.08762068 0.00037754 + 11 bnd 3 12 0 0 1.22253386 -0.00732195 + 12 bnd 13 14 0 0 2.73306685 0.04552340 + 13 bnd 15 16 0 0 1.08386941 -0.00164410 + 14 bnd 16 18 0 0 1.08313675 0.00035086 + 15 bnd 16 17 0 0 1.08341262 -0.00084035 + 16 bnd 1 16 0 0 2.63382643 0.54518624 + 17 bnd 8 16 0 0 2.94287782 0.24578795 + 18 bnd 3 13 0 0 3.80874489 0.08754718 + 19 bnd 8 14 0 0 3.75414646 -0.08743023 + 20 bnd 2 16 0 0 3.29554062 0.44865584 + 21 bnd 14 16 0 0 6.44945704 0.39555326 + 22 ang 2 1 8 0 121.83720619 0.01645236 + 23 ang 2 1 10 0 121.77432591 0.01348092 + 24 ang 2 1 16 0 106.68514630 0.00708020 + 25 ang 8 1 10 0 115.69776474 0.00268772 + 26 ang 8 1 16 0 87.66367762 -0.09754367 + 27 ang 10 1 16 0 83.04479182 -0.04706427 + 28 ang 1 2 3 0 126.21780276 -0.01864933 + 29 ang 1 2 11 0 120.06916931 0.01483747 + 30 ang 1 2 16 0 49.95684485 0.04365221 + 31 ang 3 2 11 0 113.67179953 0.00435470 + 32 ang 3 2 16 0 109.39768541 -0.01029665 + 33 ang 11 2 16 0 110.18906162 -0.02422869 + 34 ang 2 3 4 0 118.84966009 0.00318375 + 35 ang 2 3 12 0 122.89745427 -0.00489109 + 36 ang 2 3 13 0 83.22334242 -0.06214526 + 37 ang 4 3 12 0 118.23954221 0.00144802 + 38 ang 4 3 13 0 97.45686989 0.02457781 + 39 ang 12 3 13 0 90.79664087 0.05036758 + 40 ang 3 4 6 0 112.01873707 0.00041007 + 41 ang 3 4 5 0 111.53719168 -0.00080991 + 42 ang 3 4 7 0 109.97875419 -0.00305376 + 43 ang 6 4 5 0 108.07598526 -0.00071172 + 44 ang 6 4 7 0 107.07397089 0.00242748 + 45 ang 5 4 7 0 107.96814430 0.00197860 + 46 ang 1 8 16 0 63.41088993 0.12242063 + 47 ang 1 8 14 0 85.09728553 0.00669471 + 48 ang 9 8 16 0 116.93680225 -0.10877587 + 49 ang 9 8 14 0 94.54408544 -0.02065451 + 50 ang 16 8 14 0 148.50706343 0.12993514 + 51 ang 14 13 3 0 92.65521371 0.03146441 + 52 ang 13 14 8 0 103.90331615 -0.04681848 + 53 ang 13 14 16 0 90.64903872 -0.00036858 + 54 ang 15 16 18 0 119.81298165 0.01277240 + 55 ang 15 16 17 0 118.98931308 0.01549466 + 56 ang 15 16 1 0 96.10348026 -0.01287387 + 57 ang 15 16 8 0 77.29648363 -0.00419964 + 58 ang 15 16 2 0 119.21007924 -0.06656706 + 59 ang 15 16 14 0 88.63972906 -0.06588797 + 60 ang 18 16 17 0 119.52450903 0.01483644 + 61 ang 18 16 1 0 93.44325444 -0.05545540 + 62 ang 18 16 8 0 121.86141630 -0.08253440 + 63 ang 18 16 2 0 84.47352559 -0.01846774 + 64 ang 18 16 14 0 104.45924448 -0.00375412 + 65 ang 17 16 1 0 93.36801605 -0.07224981 + 66 ang 17 16 8 0 83.57911465 -0.04414706 + 67 ang 17 16 2 0 79.18094496 -0.04910835 + 68 ang 17 16 14 0 89.68663273 -0.07079285 + 69 ang 8 16 2 0 45.55907686 -0.06787550 + 70 ang 8 16 14 0 17.70273554 -0.08282612 + 71 ang 2 16 14 0 30.91016833 0.00028934 + 72 dih 8 1 2 3 183.35898986 -0.07178832 + 73 dih 8 1 2 11 5.84841239 -0.08607248 + 74 dih 8 1 2 16 97.81746773 -0.10967336 + 75 dih 10 1 2 3 -6.57625057 0.08642383 + 76 dih 10 1 2 11 175.91317196 0.07213968 + 77 dih 10 1 2 16 267.88222730 0.04853879 + 78 dih 16 1 2 3 85.54152213 0.03788504 + 79 dih 16 1 2 11 268.03094467 0.02360089 + 80 dih 1 2 3 4 4.76070166 -0.02101225 + 81 dih 1 2 3 12 186.11407301 -0.00700517 + 82 dih 1 2 3 13 99.56487537 -0.02718312 + 83 dih 11 2 3 4 182.40845838 -0.00718110 + 84 dih 11 2 3 12 3.76182973 0.00682599 + 85 dih 11 2 3 13 -82.78736791 -0.01335197 + 86 dih 16 2 3 4 58.77614677 0.02914013 + 87 dih 16 2 3 12 240.12951813 0.04314721 + 88 dih 16 2 3 13 153.58032048 0.02296926 + 89 dih 2 3 4 6 51.66746491 -0.00367302 + 90 dih 2 3 4 5 172.96051532 -0.00488558 + 91 dih 2 3 4 7 -67.28006498 -0.00494385 + 92 dih 12 3 4 6 230.37760116 -0.01708358 + 93 dih 12 3 4 5 -8.32934843 -0.01829614 + 94 dih 12 3 4 7 111.43007126 -0.01835441 + 95 dih 13 3 4 6 -34.67657243 0.05373594 + 96 dih 13 3 4 5 86.61647798 0.05252337 + 97 dih 13 3 4 7 206.37589767 0.05246510 + 98 dih 2 1 8 16 251.76556620 0.05137217 + 99 dih 2 1 8 14 72.03890289 0.06890449 + 100 dih 10 1 8 16 81.13365852 -0.09921367 + 101 dih 10 1 8 14 261.40699522 -0.08168134 + 102 dih 16 1 8 14 180.27333670 0.01753232 + 103 dih 3 13 14 8 -2.59476607 -0.00577730 + 104 dih 3 13 14 16 -6.44177136 0.00258894 + 105 dih 2 1 16 15 172.01187536 -0.04516262 + 106 dih 2 1 16 18 -67.50111736 -0.04405255 + 107 dih 2 1 16 17 52.37208216 -0.04556933 + 108 dih 2 1 16 8 122.61033875 -0.01701219 + 109 dih 8 1 16 15 49.40153661 -0.02815043 + 110 dih 8 1 16 18 169.88854389 -0.02704036 + 111 dih 8 1 16 17 -70.23825658 -0.02855714 + 112 dih 8 1 16 2 237.38966125 0.01701219 + 113 dih 10 1 16 15 -66.84146422 -0.04371725 + 114 dih 10 1 16 18 53.64554305 -0.04260718 + 115 dih 10 1 16 17 173.51874258 -0.04412396 + 116 dih 10 1 16 8 243.75699917 -0.01556682 + 117 dih 10 1 16 2 121.14666042 0.00144537 + 118 dih 1 8 16 15 230.70809685 -0.02685434 + 119 dih 1 8 16 18 -11.90770668 -0.01651644 + 120 dih 1 8 16 17 109.01881834 -0.05797686 + 121 dih 1 8 16 2 27.88944623 -0.02002783 + 122 dih 1 8 16 14 -0.52132995 -0.01471971 + 123 dih 9 8 16 15 49.51025461 -0.02339658 + 124 dih 9 8 16 18 166.89445108 -0.01305867 + 125 dih 9 8 16 17 -72.17902390 -0.05451909 + 126 dih 9 8 16 1 178.80215776 0.00345777 + 127 dih 9 8 16 2 206.69160399 -0.01657006 + 128 dih 9 8 16 14 178.28082781 -0.01126194 + 129 dih 14 8 16 15 231.22942680 -0.01213464 + 130 dih 14 8 16 18 -11.38637673 -0.00179674 + 131 dih 14 8 16 17 109.54014829 -0.04325715 + 132 dih 14 8 16 1 0.52132995 0.01471971 + 133 dih 14 8 16 2 28.41077618 -0.00530812 + 134 dih 2 3 13 14 -12.61474235 0.00290761 + 135 dih 4 3 13 14 105.71199004 0.00049654 + 136 dih 12 3 13 14 224.33606200 0.00830386 + 137 dih 1 8 14 13 -15.87877758 0.01588258 + 138 dih 1 8 14 16 0.46790444 0.00754523 + 139 dih 9 8 14 13 165.19075820 0.01436325 + 140 dih 9 8 14 16 181.53744022 0.00602590 + 141 dih 16 8 14 13 -16.34668202 0.00833735 + 142 dih 1 2 16 15 -9.10890955 -0.04248196 + 143 dih 1 2 16 18 112.10042494 -0.05927764 + 144 dih 1 2 16 17 233.60369552 -0.02928913 + 145 dih 1 2 16 8 -34.79499319 -0.02086206 + 146 dih 1 2 16 14 -18.43679329 -0.09157944 + 147 dih 3 2 16 15 229.40207114 -0.01967711 + 148 dih 3 2 16 18 -9.38859437 -0.03647278 + 149 dih 3 2 16 17 112.11467622 -0.00648428 + 150 dih 3 2 16 1 238.51098069 0.02280485 + 151 dih 3 2 16 8 203.71598750 0.00194280 + 152 dih 3 2 16 14 220.07418741 -0.06877459 + 153 dih 11 2 16 15 103.74030687 -0.00090642 + 154 dih 11 2 16 18 224.94964136 -0.01770210 + 155 dih 11 2 16 17 -13.54708806 0.01228641 + 156 dih 11 2 16 1 112.84921642 0.04157554 + 157 dih 11 2 16 8 78.05422323 0.02071348 + 158 dih 11 2 16 14 94.41242313 -0.05000391 + 159 dih 13 14 16 15 213.67779720 -0.00762900 + 160 dih 13 14 16 18 -25.82774559 -0.01368078 + 161 dih 13 14 16 17 94.67055186 -0.01829534 + 162 dih 13 14 16 8 164.14400845 0.00619482 + 163 dih 13 14 16 2 25.54240642 -0.05153680 + 164 dih 8 14 16 15 49.53378875 -0.01382382 + 165 dih 8 14 16 18 170.02824596 -0.01987560 + 166 dih 8 14 16 17 -69.47345659 -0.02449016 + 167 dih 8 14 16 2 221.39839797 -0.05773162 + Increase Hessian eigenvalue threshold to 1.600000000000000E-003 + +---------------------------------------------------------------------- +Geometry Convergence after Step 130 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48713829 Hartree +energy change -0.00001314 0.00018000 T +constrained gradient max 0.00108402 0.00100000 F +constrained gradient rms 0.00033372 0.00066667 T +gradient max 0.00108402 +gradient rms 0.00033372 +cart. step max 0.01259081 0.01000000 F +cart. step rms 0.00334849 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43357615 -0.74393666 0.14642531 + 2 C 1.41199239 -0.94425899 1.02910044 + 3 C 0.92536324 0.01505858 2.01934531 + 4 C 1.53988002 1.46606573 2.03717600 + 5 F 0.89053040 2.26651412 2.90059812 + 6 F 1.50165169 2.05454906 0.80010543 + 7 F 2.86291277 1.41269706 2.41935553 + 8 C 2.78633591 -1.72037246 -0.82904373 + 9 N 3.07937687 -2.50149244 -1.64119257 + 10 H 2.91842181 0.22227765 0.04246622 + 11 H 0.90295690 -1.90474997 1.06432155 + 12 O 0.07651955 -0.26422297 2.85359994 + 13 I -1.77922368 0.64556846 -0.57894975 + 14 I -0.40668500 -0.69720701 -2.52266393 + 15 H 5.30831298 -1.29266040 0.54368819 + 16 C 4.66095815 -1.36720503 1.40980617 + 17 H 4.29396179 -2.34172565 1.70881591 + 18 H 4.58205862 -0.53326086 2.09648841 + +Total System Charge 0.00000 + + *** GOStep131 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000329 0.000221 -0.001492 + 2 C 0.000057 0.000354 0.001277 + 3 C 0.000143 -0.000379 0.000125 + 4 C 0.000024 0.000060 0.000114 + 5 F -0.000055 -0.000011 0.000005 + 6 F -0.000029 -0.000031 -0.000085 + 7 F -0.000074 -0.000012 -0.000009 + 8 C 0.000361 0.000549 0.001177 + 9 N 0.000215 -0.000302 -0.000377 + 10 H -0.000028 0.000033 0.000120 + 11 H -0.000008 -0.000010 -0.000014 + 12 O -0.000039 -0.000018 0.000004 + 13 I -0.000156 0.000293 0.000184 + 14 I 0.000053 -0.000478 -0.000522 + 15 H -0.000008 -0.000084 -0.000010 + 16 C -0.000828 -0.000272 -0.000547 + 17 H -0.000012 0.000052 0.000074 + 18 H 0.000055 0.000036 -0.000024 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.005) has overlap with TSRC: 0.38165E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38165 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36487281 -0.09901929 + 2 bnd 2 3 0 0 1.46208174 0.00980400 + 3 bnd 3 4 0 0 1.57587136 0.00260263 + 4 bnd 4 6 0 0 1.37044432 -0.00158284 + 5 bnd 4 5 0 0 1.34457068 0.00028433 + 6 bnd 4 7 0 0 1.37816003 -0.00421295 + 7 bnd 1 8 0 0 1.42457228 -0.00756503 + 8 bnd 8 9 0 0 1.16430544 -0.00309968 + 9 bnd 1 10 0 0 1.08602620 0.00084053 + 10 bnd 2 11 0 0 1.08761233 0.00024748 + 11 bnd 3 12 0 0 1.22250341 -0.00739475 + 12 bnd 13 14 0 0 2.73220300 0.04273423 + 13 bnd 15 16 0 0 1.08387524 -0.00160255 + 14 bnd 16 18 0 0 1.08315305 0.00043437 + 15 bnd 16 17 0 0 1.08341293 -0.00082439 + 16 bnd 1 16 0 0 2.63549336 0.53473174 + 17 bnd 8 16 0 0 2.94132363 0.21445095 + 18 bnd 3 13 0 0 3.80308695 0.02511663 + 19 bnd 8 14 0 0 3.75640778 -0.06925861 + 20 bnd 2 16 0 0 3.29842367 0.45699413 + 21 bnd 14 16 0 0 6.44935854 0.38070581 + 22 ang 2 1 8 0 121.84169452 0.01531432 + 23 ang 2 1 10 0 121.77848086 0.01332836 + 24 ang 2 1 16 0 106.72959498 0.01697663 + 25 ang 8 1 10 0 115.70326612 0.00298233 + 26 ang 8 1 16 0 87.52815942 -0.10746377 + 27 ang 10 1 16 0 83.04901601 -0.04320056 + 28 ang 1 2 3 0 126.21557729 -0.02064531 + 29 ang 1 2 11 0 120.05763132 0.01438946 + 30 ang 1 2 16 0 49.92450511 0.03609486 + 31 ang 3 2 11 0 113.68655387 0.00686213 + 32 ang 3 2 16 0 109.49979630 0.00110085 + 33 ang 11 2 16 0 110.12291367 -0.02988205 + 34 ang 2 3 4 0 118.81719124 0.00058031 + 35 ang 2 3 12 0 122.91522637 -0.00345719 + 36 ang 2 3 13 0 83.26659606 -0.05485863 + 37 ang 4 3 12 0 118.25468266 0.00268426 + 38 ang 4 3 13 0 97.60803725 0.04483502 + 39 ang 12 3 13 0 90.59102278 0.02072626 + 40 ang 3 4 6 0 111.98074061 -0.00232598 + 41 ang 3 4 5 0 111.53624321 -0.00001890 + 42 ang 3 4 7 0 109.98881742 -0.00034477 + 43 ang 6 4 5 0 108.09245074 -0.00050525 + 44 ang 6 4 7 0 107.08144805 0.00216694 + 45 ang 5 4 7 0 107.97492160 0.00124775 + 46 ang 1 8 16 0 63.53274175 0.12873892 + 47 ang 1 8 14 0 84.92523068 -0.00244668 + 48 ang 9 8 16 0 116.81367555 -0.11456584 + 49 ang 9 8 14 0 94.71396580 -0.01232162 + 50 ang 16 8 14 0 148.45497746 0.12840489 + 51 ang 14 13 3 0 92.71151301 0.03686112 + 52 ang 13 14 8 0 103.89417807 -0.04613203 + 53 ang 13 14 16 0 90.68803340 0.00420191 + 54 ang 15 16 18 0 119.81175256 0.01240009 + 55 ang 15 16 17 0 118.99416818 0.01486230 + 56 ang 15 16 1 0 96.05280171 -0.01574603 + 57 ang 15 16 8 0 77.33021478 -0.00029930 + 58 ang 15 16 2 0 119.16020519 -0.06917797 + 59 ang 15 16 14 0 88.56247898 -0.07295493 + 60 ang 18 16 17 0 119.53115195 0.01474542 + 61 ang 18 16 1 0 93.45493828 -0.05263894 + 62 ang 18 16 8 0 121.90932050 -0.07231637 + 63 ang 18 16 2 0 84.41615916 -0.02436994 + 64 ang 18 16 14 0 104.43830555 -0.00277555 + 65 ang 17 16 1 0 93.36725175 -0.06860056 + 66 ang 17 16 8 0 83.46435839 -0.05450022 + 67 ang 17 16 2 0 79.25325786 -0.03661484 + 68 ang 17 16 14 0 89.74553077 -0.06112411 + 69 ang 8 16 2 0 45.55361139 -0.06724911 + 70 ang 8 16 14 0 17.74118229 -0.08066747 + 71 ang 2 16 14 0 30.94342940 0.00503072 + 72 dih 8 1 2 3 183.35500679 -0.06453701 + 73 dih 8 1 2 11 5.81401475 -0.08054074 + 74 dih 8 1 2 16 97.68093880 -0.11576955 + 75 dih 10 1 2 3 -6.47825262 0.08889672 + 76 dih 10 1 2 11 175.98075535 0.07289299 + 77 dih 10 1 2 16 267.84767940 0.03766417 + 78 dih 16 1 2 3 85.67406798 0.05123255 + 79 dih 16 1 2 11 268.13307595 0.03522881 + 80 dih 1 2 3 4 4.72569861 -0.02135935 + 81 dih 1 2 3 12 186.05621023 -0.01097360 + 82 dih 1 2 3 13 99.72855861 -0.00031599 + 83 dih 11 2 3 4 182.40165843 -0.00596629 + 84 dih 11 2 3 12 3.73217005 0.00441946 + 85 dih 11 2 3 13 -82.59548157 0.01507708 + 86 dih 16 2 3 4 58.76738294 0.02723619 + 87 dih 16 2 3 12 240.09789456 0.03762194 + 88 dih 16 2 3 13 153.77024294 0.04827956 + 89 dih 2 3 4 6 51.95135025 0.02519225 + 90 dih 2 3 4 5 173.23808438 0.02286821 + 91 dih 2 3 4 7 -66.98794375 0.02419032 + 92 dih 12 3 4 6 230.68334767 0.01523296 + 93 dih 12 3 4 5 -8.02991820 0.01290891 + 94 dih 12 3 4 7 111.74405366 0.01423103 + 95 dih 13 3 4 6 -34.52119261 0.06330012 + 96 dih 13 3 4 5 86.76554152 0.06097607 + 97 dih 13 3 4 7 206.53951338 0.06229819 + 98 dih 2 1 8 16 251.79876584 0.04632823 + 99 dih 2 1 8 14 72.24749171 0.08168417 + 100 dih 10 1 8 16 81.07081732 -0.09970380 + 101 dih 10 1 8 14 261.51954319 -0.06434786 + 102 dih 16 1 8 14 180.44872587 0.03535595 + 103 dih 3 13 14 8 -2.03017132 0.05762852 + 104 dih 3 13 14 16 -6.09031725 0.04120585 + 105 dih 2 1 16 15 172.21636382 -0.02119156 + 106 dih 2 1 16 18 -67.30273849 -0.02038765 + 107 dih 2 1 16 17 52.57826924 -0.02116001 + 108 dih 2 1 16 8 122.57674111 -0.01967793 + 109 dih 8 1 16 15 49.63962271 -0.00151363 + 110 dih 8 1 16 18 170.12052040 -0.00070972 + 111 dih 8 1 16 17 -69.99847187 -0.00148208 + 112 dih 8 1 16 2 237.42325889 0.01967793 + 113 dih 10 1 16 15 -66.62973439 -0.01844295 + 114 dih 10 1 16 18 53.85116329 -0.01763904 + 115 dih 10 1 16 17 173.73217103 -0.01841140 + 116 dih 10 1 16 8 243.73064290 -0.01692932 + 117 dih 10 1 16 2 121.15390179 0.00274861 + 118 dih 1 8 16 15 230.95482357 0.00038674 + 119 dih 1 8 16 18 -11.63943298 0.01277391 + 120 dih 1 8 16 17 109.23117335 -0.03257015 + 121 dih 1 8 16 2 27.88880850 -0.02221246 + 122 dih 1 8 16 14 -0.85436909 -0.04552013 + 123 dih 9 8 16 15 49.74722646 0.00399665 + 124 dih 9 8 16 18 167.15296991 0.01638382 + 125 dih 9 8 16 17 -71.97642375 -0.02896024 + 126 dih 9 8 16 1 178.79240289 0.00360991 + 127 dih 9 8 16 2 206.68121140 -0.01860255 + 128 dih 9 8 16 14 177.93803380 -0.04191023 + 129 dih 14 8 16 15 231.80919266 0.04590687 + 130 dih 14 8 16 18 -10.78506389 0.05829405 + 131 dih 14 8 16 17 110.08554245 0.01294998 + 132 dih 14 8 16 1 0.85436909 0.04552013 + 133 dih 14 8 16 2 28.74317760 0.02330767 + 134 dih 2 3 13 14 -13.15871196 -0.05795845 + 135 dih 4 3 13 14 105.12937004 -0.06265697 + 136 dih 12 3 13 14 223.74943073 -0.05611354 + 137 dih 1 8 14 13 -16.49326987 -0.05161857 + 138 dih 1 8 14 16 0.76782632 0.03386628 + 139 dih 9 8 14 13 164.58533068 -0.05336546 + 140 dih 9 8 14 16 181.84642687 0.03211939 + 141 dih 16 8 14 13 -17.26109619 -0.08548485 + 142 dih 1 2 16 15 -8.87178227 -0.01438089 + 143 dih 1 2 16 18 112.29084979 -0.03626298 + 144 dih 1 2 16 17 233.80059796 -0.00715645 + 145 dih 1 2 16 8 -34.83084924 -0.02603448 + 146 dih 1 2 16 14 -18.27323155 -0.07796972 + 147 dih 3 2 16 15 229.71746398 0.01910916 + 148 dih 3 2 16 18 -9.11990395 -0.00277293 + 149 dih 3 2 16 17 112.38984421 0.02633360 + 150 dih 3 2 16 1 238.58924626 0.03349005 + 151 dih 3 2 16 8 203.75839702 0.00745556 + 152 dih 3 2 16 14 220.31601471 -0.04447967 + 153 dih 11 2 16 15 104.01106181 0.03034150 + 154 dih 11 2 16 18 225.17369388 0.00845941 + 155 dih 11 2 16 17 -13.31655796 0.03756595 + 156 dih 11 2 16 1 112.88284409 0.04472239 + 157 dih 11 2 16 8 78.05199485 0.01868791 + 158 dih 11 2 16 14 94.60961254 -0.03324732 + 159 dih 13 14 16 15 213.34842044 -0.04176180 + 160 dih 13 14 16 18 -26.18296926 -0.05004092 + 161 dih 13 14 16 17 94.33664033 -0.05194767 + 162 dih 13 14 16 8 163.25783397 -0.08376381 + 163 dih 13 14 16 2 25.14472065 -0.09824177 + 164 dih 8 14 16 15 50.09058647 0.04200200 + 165 dih 8 14 16 18 170.55919677 0.03372289 + 166 dih 8 14 16 17 -68.92119363 0.03181613 + 167 dih 8 14 16 2 221.88688668 -0.01447796 + Increase Hessian eigenvalue threshold to 3.200000000000000E-003 + +---------------------------------------------------------------------- +Geometry Convergence after Step 131 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48714582 Hartree +energy change -0.00000753 0.00018000 T +constrained gradient max 0.00149360 0.00100000 F +constrained gradient rms 0.00038950 0.00066667 T +gradient max 0.00149360 +gradient rms 0.00038950 +cart. step max 0.00888802 0.01000000 T +cart. step rms 0.00285955 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43884920 -0.74597485 0.14893090 + 2 C 1.41432230 -0.94517964 1.02911963 + 3 C 0.92583772 0.01500760 2.01731970 + 4 C 1.54026065 1.46604654 2.03444530 + 5 F 0.89091443 2.26706684 2.89727533 + 6 F 1.50206853 2.05387410 0.79706997 + 7 F 2.86340769 1.41350520 2.41675163 + 8 C 2.78917693 -1.72135502 -0.82886140 + 9 N 3.07987368 -2.50158694 -1.64251145 + 10 H 2.92265089 0.22064540 0.04419228 + 11 H 0.90488014 -1.90546760 1.06338334 + 12 O 0.07483674 -0.26307255 2.84993961 + 13 I -1.78392556 0.64005262 -0.57006173 + 14 I -0.40524873 -0.68837378 -2.51864394 + 15 H 5.30523219 -1.29026329 0.54495952 + 16 C 4.65620597 -1.36658496 1.40970813 + 17 H 4.29233136 -2.34247328 1.70812854 + 18 H 4.57722644 -0.53422817 2.09829720 + +Total System Charge 0.00000 + + *** GOStep132 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000309 0.000260 -0.001137 + 2 C -0.000051 0.000333 0.001099 + 3 C 0.000136 -0.000278 0.000088 + 4 C -0.000028 -0.000065 0.000087 + 5 F 0.000020 0.000010 -0.000052 + 6 F -0.000019 0.000033 -0.000020 + 7 F -0.000084 0.000062 -0.000011 + 8 C 0.000474 0.000150 0.000661 + 9 N 0.000087 0.000002 -0.000042 + 10 H -0.000058 0.000030 0.000108 + 11 H 0.000040 -0.000025 -0.000032 + 12 O -0.000094 -0.000044 0.000002 + 13 I -0.000076 0.000206 0.000100 + 14 I -0.000043 -0.000384 -0.000389 + 15 H 0.000008 -0.000090 -0.000010 + 16 C -0.000666 -0.000273 -0.000487 + 17 H -0.000014 0.000044 0.000070 + 18 H 0.000059 0.000031 -0.000034 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.003) has overlap with TSRC: 0.31313E+00 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.31313 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36530953 -0.08457749 + 2 bnd 2 3 0 0 1.46188786 0.00725952 + 3 bnd 3 4 0 0 1.57585622 0.00210248 + 4 bnd 4 6 0 0 1.37043701 -0.00153818 + 5 bnd 4 5 0 0 1.34452954 -0.00036270 + 6 bnd 4 7 0 0 1.37827313 -0.00355076 + 7 bnd 1 8 0 0 1.42484167 -0.00563329 + 8 bnd 8 9 0 0 1.16417046 -0.00381697 + 9 bnd 1 10 0 0 1.08599675 0.00063753 + 10 bnd 2 11 0 0 1.08759288 0.00006580 + 11 bnd 3 12 0 0 1.22261488 -0.00602803 + 12 bnd 13 14 0 0 2.73174653 0.03841783 + 13 bnd 15 16 0 0 1.08390506 -0.00126456 + 14 bnd 16 18 0 0 1.08314842 0.00041868 + 15 bnd 16 17 0 0 1.08342858 -0.00068187 + 16 bnd 1 16 0 0 2.62514517 0.43758933 + 17 bnd 8 16 0 0 2.93646944 0.13794893 + 18 bnd 3 13 0 0 3.79842611 -0.03978020 + 19 bnd 8 14 0 0 3.75855964 -0.03797550 + 20 bnd 2 16 0 0 3.29123682 0.39823868 + 21 bnd 14 16 0 0 6.44284441 0.30366475 + 22 ang 2 1 8 0 121.80513345 0.01274644 + 23 ang 2 1 10 0 121.75836936 0.00962213 + 24 ang 2 1 16 0 106.84111765 0.02742122 + 25 ang 8 1 10 0 115.69539425 0.00273605 + 26 ang 8 1 16 0 87.71158240 -0.10421369 + 27 ang 10 1 16 0 83.13407842 -0.02995971 + 28 ang 1 2 3 0 126.20665342 -0.01723761 + 29 ang 1 2 11 0 120.04185586 0.01069449 + 30 ang 1 2 16 0 49.76559432 0.02020255 + 31 ang 3 2 11 0 113.71061978 0.00726655 + 32 ang 3 2 16 0 109.57652174 0.01945321 + 33 ang 11 2 16 0 110.16312360 -0.03255063 + 34 ang 2 3 4 0 118.80648396 -0.00169279 + 35 ang 2 3 12 0 122.92509391 -0.00168049 + 36 ang 2 3 13 0 83.45420410 -0.03653785 + 37 ang 4 3 12 0 118.25648091 0.00333099 + 38 ang 4 3 13 0 97.70266148 0.06522779 + 39 ang 12 3 13 0 90.27274360 -0.02389244 + 40 ang 3 4 6 0 111.97994283 -0.00519303 + 41 ang 3 4 5 0 111.54585693 0.00142503 + 42 ang 3 4 7 0 110.01194280 0.00406871 + 43 ang 6 4 5 0 108.08471185 -0.00104864 + 44 ang 6 4 7 0 107.07084713 0.00118590 + 45 ang 5 4 7 0 107.95948145 -0.00036230 + 46 ang 1 8 16 0 63.28670640 0.11755606 + 47 ang 1 8 14 0 84.91795224 -0.01098206 + 48 ang 9 8 16 0 117.06559600 -0.10396203 + 49 ang 9 8 14 0 94.71513549 -0.00349557 + 50 ang 16 8 14 0 148.20131532 0.10995845 + 51 ang 14 13 3 0 92.62658540 0.03536245 + 52 ang 13 14 8 0 103.99840865 -0.03606056 + 53 ang 13 14 16 0 90.73035932 0.01281476 + 54 ang 15 16 18 0 119.78464740 0.01014635 + 55 ang 15 16 17 0 118.96519309 0.01171076 + 56 ang 15 16 1 0 96.08251695 -0.01690566 + 57 ang 15 16 8 0 77.35103443 0.00359174 + 58 ang 15 16 2 0 119.24429516 -0.06175663 + 59 ang 15 16 14 0 88.65611897 -0.07224177 + 60 ang 18 16 17 0 119.51086525 0.01212399 + 61 ang 18 16 1 0 93.55805888 -0.04008875 + 62 ang 18 16 8 0 122.08106018 -0.04771668 + 63 ang 18 16 2 0 84.45070868 -0.02670009 + 64 ang 18 16 14 0 104.44458110 0.00164753 + 65 ang 17 16 1 0 93.52858577 -0.05379960 + 66 ang 17 16 8 0 83.54722137 -0.05817219 + 67 ang 17 16 2 0 79.41827787 -0.01624560 + 68 ang 17 16 14 0 89.93781450 -0.04014605 + 69 ang 8 16 2 0 45.65652046 -0.05555447 + 70 ang 8 16 14 0 17.90252872 -0.06731469 + 71 ang 2 16 14 0 30.92981290 0.01191525 + 72 dih 8 1 2 3 183.64144952 -0.04230569 + 73 dih 8 1 2 11 6.11916923 -0.06134889 + 74 dih 8 1 2 16 97.96857611 -0.10568620 + 75 dih 10 1 2 3 -6.64714289 0.07954588 + 76 dih 10 1 2 11 175.83057682 0.06050269 + 77 dih 10 1 2 16 267.67998370 0.01616537 + 78 dih 16 1 2 3 85.67287341 0.06338051 + 79 dih 16 1 2 11 268.15059312 0.04433731 + 80 dih 1 2 3 4 4.80956670 -0.02206327 + 81 dih 1 2 3 12 186.08968769 -0.01981727 + 82 dih 1 2 3 13 100.02298295 0.03241980 + 83 dih 11 2 3 4 182.46703766 -0.00390489 + 84 dih 11 2 3 12 3.74715865 -0.00165888 + 85 dih 11 2 3 13 -82.31954609 0.05057819 + 86 dih 16 2 3 4 58.70423391 0.01847242 + 87 dih 16 2 3 12 239.98435490 0.02071843 + 88 dih 16 2 3 13 153.91765016 0.07295550 + 89 dih 2 3 4 6 52.05493273 0.05611357 + 90 dih 2 3 4 5 173.33796939 0.05208470 + 91 dih 2 3 4 7 -66.88588285 0.05523034 + 92 dih 12 3 4 6 230.83506808 0.05391601 + 93 dih 12 3 4 5 -7.88189527 0.04988714 + 94 dih 12 3 4 7 111.89425250 0.05303278 + 95 dih 13 3 4 6 -34.68286816 0.06215443 + 96 dih 13 3 4 5 86.60016850 0.05812556 + 97 dih 13 3 4 7 206.37631626 0.06127120 + 98 dih 2 1 8 16 251.55480633 0.03234921 + 99 dih 2 1 8 14 72.03112765 0.08440694 + 100 dih 10 1 8 16 81.25717821 -0.08343811 + 101 dih 10 1 8 14 261.73349953 -0.03138038 + 102 dih 16 1 8 14 180.47632132 0.05205772 + 103 dih 3 13 14 8 -1.67446263 0.12821085 + 104 dih 3 13 14 16 -5.84927262 0.08367976 + 105 dih 2 1 16 15 172.34155772 0.01044775 + 106 dih 2 1 16 18 -67.18463282 0.01103529 + 107 dih 2 1 16 17 52.70372474 0.01115502 + 108 dih 2 1 16 8 122.61499827 -0.01886408 + 109 dih 8 1 16 15 49.72655945 0.02931184 + 110 dih 8 1 16 18 170.20036891 0.02989937 + 111 dih 8 1 16 17 -69.91127354 0.03001910 + 112 dih 8 1 16 2 237.38500173 0.01886408 + 113 dih 10 1 16 15 -66.49726250 0.01338572 + 114 dih 10 1 16 18 53.97654695 0.01397326 + 115 dih 10 1 16 17 173.86490451 0.01409299 + 116 dih 10 1 16 8 243.77617805 -0.01592612 + 117 dih 10 1 16 2 121.16117977 0.00293797 + 118 dih 1 8 16 15 231.03623569 0.03180728 + 119 dih 1 8 16 18 -11.56564142 0.04442842 + 120 dih 1 8 16 17 109.37668417 0.00177913 + 121 dih 1 8 16 2 27.88057858 -0.02196110 + 122 dih 1 8 16 14 -0.90041798 -0.07638255 + 123 dih 9 8 16 15 49.84620423 0.03605193 + 124 dih 9 8 16 18 167.24432712 0.04867307 + 125 dih 9 8 16 17 -71.81334729 0.00602378 + 126 dih 9 8 16 1 178.80996854 0.00424465 + 127 dih 9 8 16 2 206.69054712 -0.01771645 + 128 dih 9 8 16 14 177.90955056 -0.07213790 + 129 dih 14 8 16 15 231.93665367 0.10818984 + 130 dih 14 8 16 18 -10.66522344 0.12081097 + 131 dih 14 8 16 17 110.27710215 0.07816168 + 132 dih 14 8 16 1 0.90041798 0.07638255 + 133 dih 14 8 16 2 28.78099656 0.05442145 + 134 dih 2 3 13 14 -13.50445595 -0.12473705 + 135 dih 4 3 13 14 104.78402357 -0.13045803 + 136 dih 12 3 13 14 223.36361744 -0.12739633 + 137 dih 1 8 14 13 -16.83651737 -0.12800697 + 138 dih 1 8 14 16 0.80748160 0.06099336 + 139 dih 9 8 14 13 164.22375509 -0.13058691 + 140 dih 9 8 14 16 181.86775406 0.05841342 + 141 dih 16 8 14 13 -17.64399897 -0.18900033 + 142 dih 1 2 16 15 -8.73556133 0.02111449 + 143 dih 1 2 16 18 112.43481084 -0.00275535 + 144 dih 1 2 16 17 233.87582550 0.02033477 + 145 dih 1 2 16 8 -34.82241215 -0.02782800 + 146 dih 1 2 16 14 -18.08734333 -0.05138201 + 147 dih 3 2 16 15 229.90888336 0.06249502 + 148 dih 3 2 16 18 -8.92074448 0.03862518 + 149 dih 3 2 16 17 112.52027019 0.06171530 + 150 dih 3 2 16 1 238.64444469 0.04138053 + 151 dih 3 2 16 8 203.82203254 0.01355253 + 152 dih 3 2 16 14 220.55710136 -0.01000148 + 153 dih 11 2 16 15 104.08928655 0.06175720 + 154 dih 11 2 16 18 225.25965872 0.03788737 + 155 dih 11 2 16 17 -13.29932662 0.06097749 + 156 dih 11 2 16 1 112.82484788 0.04064271 + 157 dih 11 2 16 8 78.00243573 0.01281472 + 158 dih 11 2 16 14 94.73750455 -0.01073929 + 159 dih 13 14 16 15 213.10829870 -0.08063711 + 160 dih 13 14 16 18 -26.42386447 -0.09030988 + 161 dih 13 14 16 17 94.13269334 -0.08850765 + 162 dih 13 14 16 8 162.89496622 -0.18266618 + 163 dih 13 14 16 2 24.95490823 -0.14463815 + 164 dih 8 14 16 15 50.21333248 0.10202907 + 165 dih 8 14 16 18 170.68116932 0.09235630 + 166 dih 8 14 16 17 -68.76227288 0.09415853 + 167 dih 8 14 16 2 222.05994202 0.03802803 + Increase Hessian eigenvalue threshold to 6.400000000000000E-003 + +---------------------------------------------------------------------- +Geometry Convergence after Step 132 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48715039 Hartree +energy change -0.00000458 0.00018000 T +constrained gradient max 0.00113961 0.00100000 F +constrained gradient rms 0.00029701 0.00066667 T +gradient max 0.00113961 +gradient rms 0.00029701 +cart. step max 0.00666879 0.01000000 T +cart. step rms 0.00273954 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.44384896 -0.74830525 0.14982301 + 2 C 1.41679579 -0.94692901 1.02857958 + 3 C 0.92746523 0.01331212 2.01603300 + 4 C 1.54166954 1.46440114 2.03312040 + 5 F 0.89040746 2.26600047 2.89399414 + 6 F 1.50617674 2.05109115 0.79509985 + 7 F 2.86412114 1.41205308 2.41833187 + 8 C 2.79133754 -1.72248861 -0.83046283 + 9 N 3.07988132 -2.50175772 -1.64595438 + 10 H 2.92637612 0.21881461 0.04404232 + 11 H 0.90698742 -1.90704300 1.06200210 + 12 O 0.07569669 -0.26441265 2.84814227 + 13 I -1.78403207 0.64354698 -0.56548561 + 14 I -0.40729571 -0.68699062 -2.51302818 + 15 H 5.30088418 -1.28773507 0.54673617 + 16 C 4.64959547 -1.36287346 1.40991853 + 17 H 4.28842709 -2.33905998 1.71069619 + 18 H 4.57055765 -0.52998594 2.09785413 + +Total System Charge 0.00000 + + *** GOStep133 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C 0.000593 0.000443 -0.001335 + 2 C -0.000473 0.000149 0.001245 + 3 C 0.000045 -0.000212 0.000183 + 4 C 0.000037 0.000106 0.000064 + 5 F -0.000079 -0.000025 0.000030 + 6 F -0.000046 -0.000038 -0.000112 + 7 F -0.000031 -0.000049 -0.000008 + 8 C 0.000313 0.000396 0.000859 + 9 N 0.000214 -0.000325 -0.000384 + 10 H -0.000010 0.000027 0.000101 + 11 H 0.000024 -0.000025 -0.000005 + 12 O -0.000056 -0.000003 -0.000015 + 13 I 0.000055 0.000077 -0.000059 + 14 I -0.000181 -0.000248 -0.000212 + 15 H 0.000017 -0.000091 -0.000003 + 16 C -0.000444 -0.000271 -0.000377 + 17 H -0.000028 0.000039 0.000067 + 18 H 0.000049 0.000050 -0.000039 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.37800E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.18187E-02 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.37800 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36620010 -0.01214500 + 2 bnd 2 3 0 0 1.46170164 0.01096725 + 3 bnd 3 4 0 0 1.57581670 0.00053337 + 4 bnd 4 6 0 0 1.37045970 0.00021658 + 5 bnd 4 5 0 0 1.34454729 0.00117504 + 6 bnd 4 7 0 0 1.37840720 -0.00517564 + 7 bnd 1 8 0 0 1.42504100 -0.00926981 + 8 bnd 8 9 0 0 1.16427845 0.00388702 + 9 bnd 1 10 0 0 1.08597553 0.00141611 + 10 bnd 2 11 0 0 1.08758471 0.00065721 + 11 bnd 3 12 0 0 1.22272096 -0.00523714 + 12 bnd 13 14 0 0 2.73105389 0.00689129 + 13 bnd 15 16 0 0 1.08393106 -0.00115306 + 14 bnd 16 18 0 0 1.08314542 0.00028862 + 15 bnd 16 17 0 0 1.08344354 -0.00044547 + 16 bnd 1 16 0 0 2.61358995 0.53068686 + 17 bnd 8 16 0 0 2.93287474 0.18214185 + 18 bnd 3 13 0 0 3.79653157 0.11778570 + 19 bnd 8 14 0 0 3.75959265 -0.05319676 + 20 bnd 2 16 0 0 3.28167990 0.42943589 + 21 bnd 14 16 0 0 6.43571883 0.33282666 + 22 ang 2 1 8 0 121.76192920 0.02378328 + 23 ang 2 1 10 0 121.74577769 0.00774951 + 24 ang 2 1 16 0 106.86692137 -0.02395221 + 25 ang 8 1 10 0 115.68647401 0.01069331 + 26 ang 8 1 16 0 88.00095720 -0.11946875 + 27 ang 10 1 16 0 83.18755113 -0.03135879 + 28 ang 1 2 3 0 126.20522960 0.00485370 + 29 ang 1 2 11 0 120.03308138 0.00302796 + 30 ang 1 2 16 0 49.65475981 0.05454061 + 31 ang 3 2 11 0 113.71916122 -0.00730962 + 32 ang 3 2 16 0 109.54490217 -0.00202561 + 33 ang 11 2 16 0 110.26165050 -0.03472130 + 34 ang 2 3 4 0 118.80172089 -0.00006493 + 35 ang 2 3 12 0 122.93790277 -0.00497416 + 36 ang 2 3 13 0 83.61508329 -0.07527001 + 37 ang 4 3 12 0 118.24864577 0.00488726 + 38 ang 4 3 13 0 97.63628949 -0.01358047 + 39 ang 12 3 13 0 90.16748098 0.09511045 + 40 ang 3 4 6 0 111.98246546 -0.00468907 + 41 ang 3 4 5 0 111.53970607 -0.00332631 + 42 ang 3 4 7 0 109.99910871 -0.00472765 + 43 ang 6 4 5 0 108.09694722 0.00303344 + 44 ang 6 4 7 0 107.07118779 0.00491051 + 45 ang 5 4 7 0 107.96407532 0.00563844 + 46 ang 1 8 16 0 62.94792818 0.13771947 + 47 ang 1 8 14 0 84.95796898 -0.02887339 + 48 ang 9 8 16 0 117.39289325 -0.13716133 + 49 ang 9 8 14 0 94.68814316 0.02809809 + 50 ang 16 8 14 0 147.90367294 0.11117552 + 51 ang 14 13 3 0 92.52090941 0.04752742 + 52 ang 13 14 8 0 104.11854094 -0.04804226 + 53 ang 13 14 16 0 90.72105426 -0.00577960 + 54 ang 15 16 18 0 119.75691625 0.01276635 + 55 ang 15 16 17 0 118.93587783 0.01419556 + 56 ang 15 16 1 0 96.13390684 -0.01566582 + 57 ang 15 16 8 0 77.34293596 0.00347028 + 58 ang 15 16 2 0 119.37904507 -0.04607050 + 59 ang 15 16 14 0 88.82123366 -0.06569976 + 60 ang 18 16 17 0 119.48427474 0.01402934 + 61 ang 18 16 1 0 93.65896295 -0.04378261 + 62 ang 18 16 8 0 122.22303217 -0.05780114 + 63 ang 18 16 2 0 84.51741585 -0.02864619 + 64 ang 18 16 14 0 104.42157576 -0.00190383 + 65 ang 17 16 1 0 93.69110360 -0.07428739 + 66 ang 17 16 8 0 83.70641111 -0.06903605 + 67 ang 17 16 2 0 79.51792451 -0.05260508 + 68 ang 17 16 14 0 90.10956102 -0.06603362 + 69 ang 8 16 2 0 45.78259029 -0.04699677 + 70 ang 8 16 14 0 18.08325278 -0.06959436 + 71 ang 2 16 14 0 30.88565995 0.02061987 + 72 dih 8 1 2 3 183.86488610 -0.11739234 + 73 dih 8 1 2 11 6.39211115 -0.13204277 + 74 dih 8 1 2 16 98.32787027 -0.15506173 + 75 dih 10 1 2 3 -6.86046083 0.08842211 + 76 dih 10 1 2 11 175.66676422 0.07377168 + 77 dih 10 1 2 16 267.60252334 0.05075272 + 78 dih 16 1 2 3 85.53701583 0.03766939 + 79 dih 16 1 2 11 268.06424088 0.02301896 + 80 dih 1 2 3 4 4.90927460 -0.03945869 + 81 dih 1 2 3 12 186.17816429 -0.03130874 + 82 dih 1 2 3 13 100.13429464 -0.09643053 + 83 dih 11 2 3 4 182.51957627 -0.02536149 + 84 dih 11 2 3 12 3.78846595 -0.01721154 + 85 dih 11 2 3 13 -82.25540369 -0.08233333 + 86 dih 16 2 3 4 58.64585309 0.02656974 + 87 dih 16 2 3 12 239.91474277 0.03471969 + 88 dih 16 2 3 13 153.87087312 -0.03040210 + 89 dih 2 3 4 6 51.96158082 0.01452887 + 90 dih 2 3 4 5 173.25779988 0.01271849 + 91 dih 2 3 4 7 -66.97277134 0.01452313 + 92 dih 12 3 4 6 230.75268260 0.00665129 + 93 dih 12 3 4 5 -7.95109835 0.00484090 + 94 dih 12 3 4 7 111.81833043 0.00664555 + 95 dih 13 3 4 6 -34.92402971 0.10839354 + 96 dih 13 3 4 5 86.37218934 0.10658316 + 97 dih 13 3 4 7 206.14161812 0.10838780 + 98 dih 2 1 8 16 251.34592193 0.10102959 + 99 dih 2 1 8 14 71.73662759 0.13885048 + 100 dih 10 1 8 16 81.46025815 -0.09257038 + 101 dih 10 1 8 14 261.85096381 -0.05474949 + 102 dih 16 1 8 14 180.39070566 0.03782089 + 103 dih 3 13 14 8 -1.75083517 -0.02875025 + 104 dih 3 13 14 16 -5.90325064 -0.03096117 + 105 dih 2 1 16 15 172.33185569 -0.00882061 + 106 dih 2 1 16 18 -67.19921018 -0.00604148 + 107 dih 2 1 16 17 52.69106109 -0.00707410 + 108 dih 2 1 16 8 122.67042538 -0.02429630 + 109 dih 8 1 16 15 49.66143030 0.01547569 + 110 dih 8 1 16 18 170.13036443 0.01825482 + 111 dih 8 1 16 17 -69.97936430 0.01722221 + 112 dih 8 1 16 2 237.32957462 0.02429630 + 113 dih 10 1 16 15 -66.50396913 -0.01031013 + 114 dih 10 1 16 18 53.96496500 -0.00753101 + 115 dih 10 1 16 17 173.85523628 -0.00856362 + 116 dih 10 1 16 8 243.83460057 -0.02578582 + 117 dih 10 1 16 2 121.16417519 -0.00148952 + 118 dih 1 8 16 15 230.96346776 0.01720951 + 119 dih 1 8 16 18 -11.66568550 0.03255984 + 120 dih 1 8 16 17 109.38571444 -0.01889884 + 121 dih 1 8 16 2 27.90053730 -0.00403302 + 122 dih 1 8 16 14 -0.73248443 -0.05197143 + 123 dih 9 8 16 15 49.77190266 0.00803139 + 124 dih 9 8 16 18 167.14274940 0.02338173 + 125 dih 9 8 16 17 -71.80585066 -0.02807696 + 126 dih 9 8 16 1 178.80843490 -0.00917812 + 127 dih 9 8 16 2 206.70897220 -0.01321114 + 128 dih 9 8 16 14 178.07595047 -0.06114954 + 129 dih 14 8 16 15 231.69595219 0.06918093 + 130 dih 14 8 16 18 -10.93320107 0.08453127 + 131 dih 14 8 16 17 110.11819887 0.03307258 + 132 dih 14 8 16 1 0.73248443 0.05197143 + 133 dih 14 8 16 2 28.63302173 0.04793840 + 134 dih 2 3 13 14 -13.43663293 0.03153455 + 135 dih 4 3 13 14 104.86555323 0.02528531 + 136 dih 12 3 13 14 223.41570186 0.04006944 + 137 dih 1 8 14 13 -16.74349627 0.01003627 + 138 dih 1 8 14 16 0.65487640 0.03889154 + 139 dih 9 8 14 13 164.31560605 0.01883219 + 140 dih 9 8 14 16 181.71397872 0.04768746 + 141 dih 16 8 14 13 -17.39837267 -0.02885527 + 142 dih 1 2 16 15 -8.75744842 -0.00360608 + 143 dih 1 2 16 18 112.45097154 -0.02089950 + 144 dih 1 2 16 17 233.82322684 0.01172968 + 145 dih 1 2 16 8 -34.77416808 -0.01872716 + 146 dih 1 2 16 14 -17.93048234 -0.05326177 + 147 dih 3 2 16 15 229.85315519 -0.00372121 + 148 dih 3 2 16 18 -8.93842485 -0.02101463 + 149 dih 3 2 16 17 112.43383046 0.01161455 + 150 dih 3 2 16 1 238.61060362 -0.00011513 + 151 dih 3 2 16 8 203.83643554 -0.01884229 + 152 dih 3 2 16 14 220.68012128 -0.05337690 + 153 dih 11 2 16 15 103.97572897 0.03128795 + 154 dih 11 2 16 18 225.18414893 0.01399454 + 155 dih 11 2 16 17 -13.44359576 0.04662372 + 156 dih 11 2 16 1 112.73317739 0.03489404 + 157 dih 11 2 16 8 77.95900931 0.01616687 + 158 dih 11 2 16 14 94.80269506 -0.01836773 + 159 dih 13 14 16 15 213.12221395 0.03554492 + 160 dih 13 14 16 18 -26.39452414 0.02985294 + 161 dih 13 14 16 17 94.18214927 0.02598762 + 162 dih 13 14 16 8 163.14178135 -0.02950754 + 163 dih 13 14 16 2 25.13547272 -0.00836298 + 164 dih 8 14 16 15 49.98043260 0.06505246 + 165 dih 8 14 16 18 170.46369451 0.05936048 + 166 dih 8 14 16 17 -68.95963208 0.05549517 + 167 dih 8 14 16 2 221.99369137 0.02114457 + Increase Hessian eigenvalue threshold to 1.280000000000000E-002 + +---------------------------------------------------------------------- +Geometry Convergence after Step 133 (Hartree/Angstrom,Angstrom) +---------------------------------------------------------------------- +current energy -3.48714970 Hartree +energy change 0.00000069 0.00018000 T +constrained gradient max 0.00133732 0.00100000 F +constrained gradient rms 0.00033710 0.00066667 T +gradient max 0.00133732 +gradient rms 0.00033710 +cart. step max 0.01140157 0.01000000 F +cart. step rms 0.00448295 0.00666667 T + + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43498575 -0.74424057 0.14851075 + 2 C 1.41221592 -0.94428724 1.02907274 + 3 C 0.92484583 0.01583073 2.01822864 + 4 C 1.53940956 1.46684282 2.03482033 + 5 F 0.89116962 2.26756862 2.89880571 + 6 F 1.49948881 2.05476090 0.79754710 + 7 F 2.86300560 1.41371559 2.41529769 + 8 C 2.78739051 -1.71987309 -0.82825261 + 9 N 3.07969441 -2.50031869 -1.64122872 + 10 H 2.91995690 0.22196483 0.04514007 + 11 H 0.90301237 -1.90469619 1.06376944 + 12 O 0.07525926 -0.26253955 2.85200467 + 13 I -1.78266211 0.63923254 -0.57321847 + 14 I -0.40511550 -0.69048656 -2.52202556 + 15 H 5.30855402 -1.29203937 0.54451568 + 16 C 4.66099703 -1.36888090 1.41028833 + 17 H 4.29500034 -2.34439180 1.70731267 + 18 H 4.58169221 -0.53652383 2.09885408 + +Total System Charge 0.00000 + + *** GOStep134 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000260 0.000226 -0.000464 + 2 C 0.000556 0.000410 0.000586 + 3 C 0.000172 -0.000264 0.000061 + 4 C 0.000020 0.000049 0.000081 + 5 F -0.000062 -0.000012 0.000018 + 6 F -0.000032 -0.000031 -0.000107 + 7 F -0.000046 -0.000030 -0.000007 + 8 C 0.000413 0.000330 0.000846 + 9 N 0.000153 -0.000188 -0.000236 + 10 H -0.000068 0.000048 0.000107 + 11 H 0.000061 -0.000045 -0.000031 + 12 O -0.000040 -0.000035 -0.000020 + 13 I -0.000110 0.000252 0.000148 + 14 I 0.000008 -0.000436 -0.000453 + 15 H -0.000002 -0.000085 -0.000007 + 16 C -0.000810 -0.000271 -0.000569 + 17 H -0.000010 0.000046 0.000071 + 18 H 0.000058 0.000036 -0.000027 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Hessian eigenvector 1( -0.001) has overlap with TSRC: 0.38282E+00 +Hessian eigenvector 2( -0.000) has overlap with TSRC: 0.34348E-01 +Hessian eigenvector 1 has the largest overlap with TSRC: 0.38282 + Primitive Internal Coordinates (atoms in internal order) +------------------------------------------------------------------------------- + index type i j k l value(A,deg) Max Ovl Vect +------------------------------------------------------------------------------- + 1 bnd 1 2 0 0 1.36435561 -0.00680962 + 2 bnd 2 3 0 0 1.46211679 0.01328928 + 3 bnd 3 4 0 0 1.57588069 0.00165745 + 4 bnd 4 6 0 0 1.37043292 -0.00074688 + 5 bnd 4 5 0 0 1.34456221 0.00074562 + 6 bnd 4 7 0 0 1.37822059 -0.00496148 + 7 bnd 1 8 0 0 1.42482090 -0.01004676 + 8 bnd 8 9 0 0 1.16424527 0.00187645 + 9 bnd 1 10 0 0 1.08601814 0.00123102 + 10 bnd 2 11 0 0 1.08760171 0.00052457 + 11 bnd 3 12 0 0 1.22248510 -0.00528254 + 12 bnd 13 14 0 0 2.73196571 -0.00153189 + 13 bnd 15 16 0 0 1.08388051 -0.00111018 + 14 bnd 16 18 0 0 1.08315758 0.00029074 + 15 bnd 16 17 0 0 1.08341985 -0.00037345 + 16 bnd 1 16 0 0 2.63389151 0.53774485 + 17 bnd 8 16 0 0 2.94018069 0.20869146 + 18 bnd 3 13 0 0 3.79931931 0.10337789 + 19 bnd 8 14 0 0 3.75773842 -0.04539044 + 20 bnd 2 16 0 0 3.29851237 0.43726944 + 21 bnd 14 16 0 0 6.44893849 0.34834174 + 22 ang 2 1 8 0 121.83383158 0.02443027 + 23 ang 2 1 10 0 121.77843866 0.00837465 + 24 ang 2 1 16 0 106.83351459 -0.02501122 + 25 ang 8 1 10 0 115.68975219 0.00897350 + 26 ang 8 1 16 0 87.53480520 -0.11053601 + 27 ang 10 1 16 0 83.06078126 -0.03778459 + 28 ang 1 2 3 0 126.17309753 0.00474613 + 29 ang 1 2 11 0 120.06866277 0.00291487 + 30 ang 1 2 16 0 49.84413639 0.05511365 + 31 ang 3 2 11 0 113.71720568 -0.00730824 + 32 ang 3 2 16 0 109.55104935 -0.00991149 + 33 ang 11 2 16 0 110.10701284 -0.03076017 + 34 ang 2 3 4 0 118.80044025 0.00074067 + 35 ang 2 3 12 0 122.92484070 -0.00575291 + 36 ang 2 3 13 0 83.32974256 -0.07372761 + 37 ang 4 3 12 0 118.26229202 0.00479618 + 38 ang 4 3 13 0 97.70151701 -0.02188475 + 39 ang 12 3 13 0 90.41894069 0.10434906 + 40 ang 3 4 6 0 111.97136107 -0.00047609 + 41 ang 3 4 5 0 111.53617965 -0.00171038 + 42 ang 3 4 7 0 109.99498163 -0.00343819 + 43 ang 6 4 5 0 108.09621000 0.00012627 + 44 ang 6 4 7 0 107.08275399 0.00272318 + 45 ang 5 4 7 0 107.97337204 0.00316049 + 46 ang 1 8 16 0 63.50808971 0.13170508 + 47 ang 1 8 14 0 84.91082292 -0.03132004 + 48 ang 9 8 16 0 116.85163790 -0.13170600 + 49 ang 9 8 14 0 94.71432391 0.03120133 + 50 ang 16 8 14 0 148.41512754 0.10233759 + 51 ang 14 13 3 0 92.71445794 0.04648457 + 52 ang 13 14 8 0 103.89769980 -0.04639040 + 53 ang 13 14 16 0 90.70753331 -0.00923553 + 54 ang 15 16 18 0 119.80461850 0.01286269 + 55 ang 15 16 17 0 118.98930170 0.01477317 + 56 ang 15 16 1 0 96.05344015 -0.01527149 + 57 ang 15 16 8 0 77.35117722 0.00194353 + 58 ang 15 16 2 0 119.14321127 -0.04602069 + 59 ang 15 16 14 0 88.55700072 -0.05935081 + 60 ang 18 16 17 0 119.53148383 0.01427193 + 61 ang 18 16 1 0 93.46364359 -0.04594314 + 62 ang 18 16 8 0 121.94326189 -0.06449960 + 63 ang 18 16 2 0 84.40128101 -0.02767192 + 64 ang 18 16 14 0 104.43447373 -0.01020670 + 65 ang 17 16 1 0 93.40346061 -0.07551048 + 66 ang 17 16 8 0 83.45245596 -0.06378454 + 67 ang 17 16 2 0 79.33091502 -0.05659917 + 68 ang 17 16 14 0 89.79985593 -0.06690785 + 69 ang 8 16 2 0 45.55214958 -0.04830662 + 70 ang 8 16 14 0 17.76964490 -0.06514550 + 71 ang 2 16 14 0 30.93607542 0.01403143 + 72 dih 8 1 2 3 183.48220973 -0.11840345 + 73 dih 8 1 2 11 5.96460925 -0.12735953 + 74 dih 8 1 2 16 97.75548700 -0.14436584 + 75 dih 10 1 2 3 -6.50556990 0.08500423 + 76 dih 10 1 2 11 175.97682962 0.07604815 + 77 dih 10 1 2 16 267.76770737 0.05904184 + 78 dih 16 1 2 3 85.72672273 0.02596239 + 79 dih 16 1 2 11 268.20912225 0.01700631 + 80 dih 1 2 3 4 4.80168834 -0.02943576 + 81 dih 1 2 3 12 186.10751449 -0.01781028 + 82 dih 1 2 3 13 99.94679135 -0.09506553 + 83 dih 11 2 3 4 182.45525224 -0.02072900 + 84 dih 11 2 3 12 3.76107839 -0.00910352 + 85 dih 11 2 3 13 -82.39964475 -0.08635877 + 86 dih 16 2 3 4 58.78061299 0.03206532 + 87 dih 16 2 3 12 240.08643913 0.04369080 + 88 dih 16 2 3 13 153.92571599 -0.03356445 + 89 dih 2 3 4 6 52.06317066 0.00419917 + 90 dih 2 3 4 5 173.34807552 0.00279120 + 91 dih 2 3 4 7 -66.87585054 0.00338128 + 92 dih 12 3 4 6 230.81873978 -0.00699491 + 93 dih 12 3 4 5 -7.89635535 -0.00840288 + 94 dih 12 3 4 7 111.87971859 -0.00781280 + 95 dih 13 3 4 6 -34.53076708 0.10080491 + 96 dih 13 3 4 5 86.75413779 0.09939695 + 97 dih 13 3 4 7 206.53021173 0.09998703 + 98 dih 2 1 8 16 251.67232708 0.09627326 + 99 dih 2 1 8 14 72.17712466 0.12850794 + 100 dih 10 1 8 16 81.08884127 -0.09535456 + 101 dih 10 1 8 14 261.59363885 -0.06311988 + 102 dih 16 1 8 14 180.50479758 0.03223468 + 103 dih 3 13 14 8 -1.71212978 -0.04183787 + 104 dih 3 13 14 16 -5.86391501 -0.03886410 + 105 dih 2 1 16 15 172.30927206 -0.01658732 + 106 dih 2 1 16 18 -67.21560091 -0.01403860 + 107 dih 2 1 16 17 52.67039267 -0.01526858 + 108 dih 2 1 16 8 122.58535929 -0.02053321 + 109 dih 8 1 16 15 49.72391277 0.00394589 + 110 dih 8 1 16 18 170.19903980 0.00649461 + 111 dih 8 1 16 17 -69.91496662 0.00526463 + 112 dih 8 1 16 2 237.41464071 0.02053321 + 113 dih 10 1 16 15 -66.52943550 -0.01923036 + 114 dih 10 1 16 18 53.94569154 -0.01668164 + 115 dih 10 1 16 17 173.83168512 -0.01791162 + 116 dih 10 1 16 8 243.74665174 -0.02317625 + 117 dih 10 1 16 2 121.16129244 -0.00264303 + 118 dih 1 8 16 15 231.03724517 0.00547978 + 119 dih 1 8 16 18 -11.55078178 0.01989467 + 120 dih 1 8 16 17 109.32050705 -0.02987683 + 121 dih 1 8 16 2 27.85778003 -0.00410328 + 122 dih 1 8 16 14 -0.96002681 -0.04345407 + 123 dih 9 8 16 15 49.84734564 -0.00412788 + 124 dih 9 8 16 18 167.25931869 0.01028701 + 125 dih 9 8 16 17 -71.86939248 -0.03948450 + 126 dih 9 8 16 1 178.81010047 -0.00960767 + 127 dih 9 8 16 2 206.66788050 -0.01371094 + 128 dih 9 8 16 14 177.85007366 -0.05306174 + 129 dih 14 8 16 15 231.99727198 0.04893386 + 130 dih 14 8 16 18 -10.59075497 0.06334875 + 131 dih 14 8 16 17 110.28053386 0.01357724 + 132 dih 14 8 16 1 0.96002681 0.04345407 + 133 dih 14 8 16 2 28.81780684 0.03935079 + 134 dih 2 3 13 14 -13.48160508 0.04343804 + 135 dih 4 3 13 14 104.78947574 0.03824712 + 136 dih 12 3 13 14 223.39785966 0.05365069 + 137 dih 1 8 14 13 -16.78522714 0.02462405 + 138 dih 1 8 14 16 0.86261427 0.03176282 + 139 dih 9 8 14 13 164.27669948 0.03377396 + 140 dih 9 8 14 16 181.92454089 0.04091273 + 141 dih 16 8 14 13 -17.64784141 -0.00713878 + 142 dih 1 2 16 15 -8.76422019 -0.01260496 + 143 dih 1 2 16 18 112.37748760 -0.02913160 + 144 dih 1 2 16 17 233.87385806 0.00425277 + 145 dih 1 2 16 8 -34.85067340 -0.01434398 + 146 dih 1 2 16 14 -18.22243005 -0.04760853 + 147 dih 3 2 16 15 229.91232389 -0.01881874 + 148 dih 3 2 16 18 -8.94596832 -0.03534537 + 149 dih 3 2 16 17 112.55040215 -0.00196101 + 150 dih 3 2 16 1 238.67654409 -0.00621378 + 151 dih 3 2 16 8 203.82587069 -0.02055776 + 152 dih 3 2 16 14 220.45411404 -0.05382231 + 153 dih 11 2 16 15 104.14178403 0.01914938 + 154 dih 11 2 16 18 225.28349182 0.00262274 + 155 dih 11 2 16 17 -13.22013772 0.03600711 + 156 dih 11 2 16 1 112.90600422 0.03175434 + 157 dih 11 2 16 8 78.05533082 0.01741036 + 158 dih 11 2 16 14 94.68357417 -0.01585419 + 159 dih 13 14 16 15 213.15690375 0.03701928 + 160 dih 13 14 16 18 -26.38392765 0.03182611 + 161 dih 13 14 16 17 94.15157258 0.02671681 + 162 dih 13 14 16 8 162.88363586 -0.00861027 + 163 dih 13 14 16 2 24.90238782 0.00576295 + 164 dih 8 14 16 15 50.27326790 0.04562955 + 165 dih 8 14 16 18 170.73243650 0.04043639 + 166 dih 8 14 16 17 -68.73206327 0.03532709 + 167 dih 8 14 16 2 222.01875197 0.01437322 + Increase Hessian eigenvalue threshold to 2.560000000000000E-002 + +--------------------------------------------------------- +Geometry Convergence after Step 134 ** CONVERGED ** +--------------------------------------------------------- +current energy -3.48715159 Hartree +energy change -0.00000188 0.00018000 T +constrained gradient max 0.00083828 0.00100000 T +constrained gradient rms 0.00027178 0.00066667 T +gradient max 0.00083828 +gradient rms 0.00027178 +cart. step max 0.00392620 0.01000000 T +cart. step rms 0.00125677 0.00666667 T + +Geometry optimization converged + +Optimized geometry: + +-------- +Geometry +-------- +Formula: C6H5F3I2NO +Atoms + Index Symbol x (angstrom) y (angstrom) z (angstrom) + 1 C 2.43498575 -0.74424057 0.14851075 + 2 C 1.41221592 -0.94428724 1.02907274 + 3 C 0.92484583 0.01583073 2.01822864 + 4 C 1.53940956 1.46684282 2.03482033 + 5 F 0.89116962 2.26756862 2.89880571 + 6 F 1.49948881 2.05476090 0.79754710 + 7 F 2.86300560 1.41371559 2.41529769 + 8 C 2.78739051 -1.71987309 -0.82825261 + 9 N 3.07969441 -2.50031869 -1.64122872 + 10 H 2.91995690 0.22196483 0.04514007 + 11 H 0.90301237 -1.90469619 1.06376944 + 12 O 0.07525926 -0.26253955 2.85200467 + 13 I -1.78266211 0.63923254 -0.57321847 + 14 I -0.40511550 -0.69048656 -2.52202556 + 15 H 5.30855402 -1.29203937 0.54451568 + 16 C 4.66099703 -1.36888090 1.41028833 + 17 H 4.29500034 -2.34439180 1.70731267 + 18 H 4.58169221 -0.53652383 2.09885408 + +Total System Charge 0.00000 + +Performing a single point calculation on the final geometry ... + + *** adf *** + + + + =========================== + A T T A C H E D F I L E S + =========================== + + Restart/scratch/161583/amstmp_geometry_kid0.963279566/GOStep134.rkf + *** GOStep134 *** + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: UNrestricted == Not Default == + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: scalar (ZORA,MAPA) + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + Settings for Grimme D3 dispersion correction + + damping BJ + s6 1.000 + s8 2.700 + a1 0.430 + a2 4.236 + + Other (technical) parameters + + alpha 14.000 + version 4 + + + + + =============== + G E O M E T R Y *** 3D Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C 2.4350 -0.7442 0.1485 6.00 6.00 12.0000 + 2 C 1.4122 -0.9443 1.0291 6.00 6.00 12.0000 + 3 C 0.9248 0.0158 2.0182 6.00 6.00 12.0000 + 4 C 1.5394 1.4668 2.0348 6.00 6.00 12.0000 + 5 F 0.8912 2.2676 2.8988 9.00 9.00 18.9984 + 6 F 1.4995 2.0548 0.7975 9.00 9.00 18.9984 + 7 F 2.8630 1.4137 2.4153 9.00 9.00 18.9984 + 8 C 2.7874 -1.7199 -0.8283 6.00 6.00 12.0000 + 9 N 3.0797 -2.5003 -1.6412 7.00 7.00 14.0031 + 10 H 2.9200 0.2220 0.0451 1.00 1.00 1.0078 + 11 H 0.9030 -1.9047 1.0638 1.00 1.00 1.0078 + 12 O 0.0753 -0.2625 2.8520 8.00 8.00 15.9949 + 13 I -1.7827 0.6392 -0.5732 53.00 53.00 126.9045 + 14 I -0.4051 -0.6905 -2.5220 53.00 53.00 126.9045 + 15 H 5.3086 -1.2920 0.5445 1.00 1.00 1.0078 + 16 C 4.6610 -1.3689 1.4103 6.00 6.00 12.0000 + 17 H 4.2950 -2.3444 1.7073 1.00 1.00 1.0078 + 18 H 4.5817 -0.5365 2.0989 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C 2.4350 -0.7442 0.1485 + 2 C 2 C 1.4122 -0.9443 1.0291 + 3 C 3 C 0.9248 0.0158 2.0182 + 4 C 4 C 1.5394 1.4668 2.0348 + 5 C 8 C 2.7874 -1.7199 -0.8283 + 6 C 16 C 4.6610 -1.3689 1.4103 + 7 F 5 F 0.8912 2.2676 2.8988 + 8 F 6 F 1.4995 2.0548 0.7975 + 9 F 7 F 2.8630 1.4137 2.4153 + 10 N 9 N 3.0797 -2.5003 -1.6412 + 11 H 10 H 2.9200 0.2220 0.0451 + 12 H 11 H 0.9030 -1.9047 1.0638 + 13 H 15 H 5.3086 -1.2920 0.5445 + 14 H 17 H 4.2950 -2.3444 1.7073 + 15 H 18 H 4.5817 -0.5365 2.0989 + 16 O 12 O 0.0753 -0.2625 2.8520 + 17 I 13 I -1.7827 0.6392 -0.5732 + 18 I 14 I -0.4051 -0.6905 -2.5220 + + + Interatomic Distance Matrix (Angstrom) + -------------------------------------- + + 1) 0.000 + 2) 1.364 0.000 + 3) 2.521 1.462 0.000 + 4) 3.041 2.616 1.576 0.000 + 5) 4.361 3.753 2.418 1.345 0.000 + 6) 3.022 3.009 2.445 1.370 2.198 0.000 + 7) 3.159 3.096 2.422 1.378 2.202 2.211 0.000 + 8) 1.425 2.438 3.819 4.462 5.778 4.307 4.511 0.000 + 9) 2.589 3.512 4.936 5.624 6.938 5.403 5.641 1.164 0.000 + 10) 1.086 2.145 2.814 2.723 4.055 2.438 2.654 2.133 3.206 0.000 + 11) 2.129 1.088 2.145 3.566 4.558 4.013 4.084 2.677 3.523 3.103 + 0.000 + 12) 3.621 2.361 1.222 2.409 2.659 3.409 3.282 4.798 5.850 4.026 + 2.565 0.000 + 13) 4.497 3.909 3.799 4.304 4.675 3.828 5.578 5.149 5.886 4.761 + 4.045 4.000 0.000 + 14) 3.899 3.997 4.783 5.404 6.310 4.710 6.284 3.758 4.024 4.299 + 4.005 5.412 2.732 0.000 + 15) 2.952 3.942 4.806 4.903 6.142 5.077 4.099 2.902 3.347 2.872 + 4.478 5.811 7.434 6.512 0.000 + 16) 2.634 3.299 4.031 4.263 5.445 4.700 3.462 2.940 3.618 2.725 + 3.812 4.933 7.035 6.449 1.084 0.000 + 17) 2.907 3.276 4.126 4.714 5.855 5.291 4.084 3.015 3.566 3.353 + 3.480 4.843 7.144 6.536 1.867 1.083 0.000 + 18) 2.908 3.370 3.699 3.643 4.703 4.232 2.619 3.631 4.483 2.749 + 4.059 4.577 7.002 6.800 1.875 1.083 1.872 0.000 + + Min. Distance = 1.0832 + Max. Distance = 7.4340 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: NOSYM + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 95 (Spin-A) + 94 (Spin-B) + + Net Charge: 0 (Nuclei minus Electrons) + Spin polar: 1 (Spin_A minus Spin_B electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 300 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 509 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 509 + Cartesian basis functions that participate in this irrep (total number = 578) : + 1 2 3 4 5 6 9 12 7 10 + 13 8 11 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 39 42 37 40 + 43 38 41 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 69 72 67 70 + 73 68 71 74 75 76 77 78 79 80 + 81 82 83 84 85 86 87 88 89 90 + 91 92 93 94 95 96 99 102 97 100 + 103 98 101 104 105 106 107 108 109 110 + 111 112 113 114 115 116 117 118 119 120 + 121 122 123 124 125 126 129 132 127 130 + 133 128 131 134 135 136 137 138 139 140 + 141 142 143 144 145 146 147 148 149 150 + 151 152 153 154 155 156 159 162 157 160 + 163 158 161 164 165 166 167 168 169 170 + 171 172 173 174 175 176 177 178 179 180 + 181 182 183 184 185 186 189 192 187 190 + 193 188 191 194 195 196 197 198 199 200 + 201 202 203 204 205 206 207 208 209 210 + 211 212 213 214 215 216 219 222 217 220 + 223 218 221 224 225 226 227 228 229 230 + 231 232 233 234 235 236 237 238 239 240 + 241 242 243 244 245 246 249 252 247 250 + 253 248 251 254 255 256 257 258 259 260 + 261 262 263 264 265 266 267 268 269 270 + 271 272 273 274 275 276 279 282 277 280 + 283 278 281 284 285 286 287 288 289 290 + 291 292 293 294 295 296 297 298 299 300 + 301 302 303 304 305 306 307 308 309 310 + 311 312 313 314 315 316 317 318 319 320 + 321 322 323 324 325 326 327 328 329 330 + 331 332 333 334 335 336 337 338 339 340 + 341 342 343 344 345 346 347 348 349 350 + 351 352 353 354 355 356 357 358 359 360 + 361 362 363 364 365 366 369 372 367 370 + 373 368 371 374 375 376 377 378 379 380 + 381 382 383 384 385 386 387 388 389 390 + 391 392 393 394 395 396 397 398 399 400 + 401 402 403 406 409 412 415 418 421 424 + 427 430 404 407 410 413 416 419 422 425 + 428 431 405 408 411 414 417 420 423 426 + 429 432 433 439 445 451 457 463 469 434 + 440 446 452 458 464 470 435 441 447 453 + 459 465 471 436 442 448 454 460 466 472 + 437 443 449 455 461 467 473 438 444 450 + 456 462 468 474 475 476 477 478 479 480 + 481 482 483 484 485 486 487 488 489 490 + 491 492 493 494 495 496 497 500 503 506 + 509 512 515 518 521 524 498 501 504 507 + 510 513 516 519 522 525 499 502 505 508 + 511 514 517 520 523 526 527 533 539 545 + 551 557 563 528 534 540 546 552 558 564 + 529 535 541 547 553 559 565 530 536 542 + 548 554 560 566 531 537 543 549 555 561 + 567 532 538 544 550 556 562 568 569 570 + 571 572 573 574 575 576 577 578 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -10.066 au C 1.00 1 S 1 + ( -273.921 eV) + 2 2 2.000 -0.501 au C 1.00 2 S 1 + ( -13.620 eV) + 3 3 -- 0.373 au C 1.00 3 S 1 + ( 10.158 eV) + 4 4 -- 5.405 au C 1.00 4 S 1 + ( 147.073 eV) + 5 5 -- 49.848 au C 1.00 5 S 1 + ( 1356.422 eV) + 6 6 0.667 -0.193 au C 1.00 1 P:x 1 + ( -5.239 eV) + 7 7 -- 0.169 au C 1.00 2 P:x 1 + ( 4.589 eV) + 8 8 -- 2.013 au C 1.00 3 P:x 1 + ( 54.789 eV) + 9 9 0.667 -0.193 au C 1.00 1 P:y 1 + ( -5.239 eV) + 10 10 -- 0.169 au C 1.00 2 P:y 1 + ( 4.589 eV) + 11 11 -- 2.013 au C 1.00 3 P:y 1 + ( 54.789 eV) + 12 12 0.667 -0.193 au C 1.00 1 P:z 1 + ( -5.239 eV) + 13 13 -- 0.169 au C 1.00 2 P:z 1 + ( 4.589 eV) + 14 14 -- 2.013 au C 1.00 3 P:z 1 + ( 54.789 eV) + 15 15 -- 1.243 au C 1.00 1 D:z2 1 + ( 33.824 eV) + 16 16 -- 1.243 au C 1.00 1 D:x2-y2 1 + ( 33.824 eV) + 17 17 -- 1.243 au C 1.00 1 D:xy 1 + ( 33.824 eV) + 18 18 -- 1.243 au C 1.00 1 D:xz 1 + ( 33.824 eV) + 19 19 -- 1.243 au C 1.00 1 D:yz 1 + ( 33.824 eV) + 20 20 -- 4.016 au C 1.00 1 F:z3 1 + ( 109.271 eV) + 21 21 -- 4.016 au C 1.00 1 F:z 1 + ( 109.271 eV) + 22 22 -- 4.016 au C 1.00 1 F:xyz 1 + ( 109.271 eV) + 23 23 -- 4.016 au C 1.00 1 F:z2x 1 + ( 109.271 eV) + 24 24 -- 4.016 au C 1.00 1 F:z2y 1 + ( 109.271 eV) + 25 25 -- 4.016 au C 1.00 1 F:x 1 + ( 109.271 eV) + 26 26 -- 4.016 au C 1.00 1 F:y 1 + ( 109.271 eV) + 27 27 2.000 -10.066 au C 1.00 1 S 2 + ( -273.921 eV) + 28 28 2.000 -0.501 au C 1.00 2 S 2 + ( -13.620 eV) + 29 29 -- 0.373 au C 1.00 3 S 2 + ( 10.158 eV) + 30 30 -- 5.405 au C 1.00 4 S 2 + ( 147.073 eV) + 31 31 -- 49.848 au C 1.00 5 S 2 + ( 1356.422 eV) + 32 32 0.667 -0.193 au C 1.00 1 P:x 2 + ( -5.239 eV) + 33 33 -- 0.169 au C 1.00 2 P:x 2 + ( 4.589 eV) + 34 34 -- 2.013 au C 1.00 3 P:x 2 + ( 54.789 eV) + 35 35 0.667 -0.193 au C 1.00 1 P:y 2 + ( -5.239 eV) + 36 36 -- 0.169 au C 1.00 2 P:y 2 + ( 4.589 eV) + 37 37 -- 2.013 au C 1.00 3 P:y 2 + ( 54.789 eV) + 38 38 0.667 -0.193 au C 1.00 1 P:z 2 + ( -5.239 eV) + 39 39 -- 0.169 au C 1.00 2 P:z 2 + ( 4.589 eV) + 40 40 -- 2.013 au C 1.00 3 P:z 2 + ( 54.789 eV) + 41 41 -- 1.243 au C 1.00 1 D:z2 2 + ( 33.824 eV) + 42 42 -- 1.243 au C 1.00 1 D:x2-y2 2 + ( 33.824 eV) + 43 43 -- 1.243 au C 1.00 1 D:xy 2 + ( 33.824 eV) + 44 44 -- 1.243 au C 1.00 1 D:xz 2 + ( 33.824 eV) + 45 45 -- 1.243 au C 1.00 1 D:yz 2 + ( 33.824 eV) + 46 46 -- 4.016 au C 1.00 1 F:z3 2 + ( 109.271 eV) + 47 47 -- 4.016 au C 1.00 1 F:z 2 + ( 109.271 eV) + 48 48 -- 4.016 au C 1.00 1 F:xyz 2 + ( 109.271 eV) + 49 49 -- 4.016 au C 1.00 1 F:z2x 2 + ( 109.271 eV) + 50 50 -- 4.016 au C 1.00 1 F:z2y 2 + ( 109.271 eV) + 51 51 -- 4.016 au C 1.00 1 F:x 2 + ( 109.271 eV) + 52 52 -- 4.016 au C 1.00 1 F:y 2 + ( 109.271 eV) + 53 53 2.000 -10.066 au C 1.00 1 S 3 + ( -273.921 eV) + 54 54 2.000 -0.501 au C 1.00 2 S 3 + ( -13.620 eV) + 55 55 -- 0.373 au C 1.00 3 S 3 + ( 10.158 eV) + 56 56 -- 5.405 au C 1.00 4 S 3 + ( 147.073 eV) + 57 57 -- 49.848 au C 1.00 5 S 3 + ( 1356.422 eV) + 58 58 0.667 -0.193 au C 1.00 1 P:x 3 + ( -5.239 eV) + 59 59 -- 0.169 au C 1.00 2 P:x 3 + ( 4.589 eV) + 60 60 -- 2.013 au C 1.00 3 P:x 3 + ( 54.789 eV) + 61 61 0.667 -0.193 au C 1.00 1 P:y 3 + ( -5.239 eV) + 62 62 -- 0.169 au C 1.00 2 P:y 3 + ( 4.589 eV) + 63 63 -- 2.013 au C 1.00 3 P:y 3 + ( 54.789 eV) + 64 64 0.667 -0.193 au C 1.00 1 P:z 3 + ( -5.239 eV) + 65 65 -- 0.169 au C 1.00 2 P:z 3 + ( 4.589 eV) + 66 66 -- 2.013 au C 1.00 3 P:z 3 + ( 54.789 eV) + 67 67 -- 1.243 au C 1.00 1 D:z2 3 + ( 33.824 eV) + 68 68 -- 1.243 au C 1.00 1 D:x2-y2 3 + ( 33.824 eV) + 69 69 -- 1.243 au C 1.00 1 D:xy 3 + ( 33.824 eV) + 70 70 -- 1.243 au C 1.00 1 D:xz 3 + ( 33.824 eV) + 71 71 -- 1.243 au C 1.00 1 D:yz 3 + ( 33.824 eV) + 72 72 -- 4.016 au C 1.00 1 F:z3 3 + ( 109.271 eV) + 73 73 -- 4.016 au C 1.00 1 F:z 3 + ( 109.271 eV) + 74 74 -- 4.016 au C 1.00 1 F:xyz 3 + ( 109.271 eV) + 75 75 -- 4.016 au C 1.00 1 F:z2x 3 + ( 109.271 eV) + 76 76 -- 4.016 au C 1.00 1 F:z2y 3 + ( 109.271 eV) + 77 77 -- 4.016 au C 1.00 1 F:x 3 + ( 109.271 eV) + 78 78 -- 4.016 au C 1.00 1 F:y 3 + ( 109.271 eV) + 79 79 2.000 -10.066 au C 1.00 1 S 4 + ( -273.921 eV) + 80 80 2.000 -0.501 au C 1.00 2 S 4 + ( -13.620 eV) + 81 81 -- 0.373 au C 1.00 3 S 4 + ( 10.158 eV) + 82 82 -- 5.405 au C 1.00 4 S 4 + ( 147.073 eV) + 83 83 -- 49.848 au C 1.00 5 S 4 + ( 1356.422 eV) + 84 84 0.667 -0.193 au C 1.00 1 P:x 4 + ( -5.239 eV) + 85 85 -- 0.169 au C 1.00 2 P:x 4 + ( 4.589 eV) + 86 86 -- 2.013 au C 1.00 3 P:x 4 + ( 54.789 eV) + 87 87 0.667 -0.193 au C 1.00 1 P:y 4 + ( -5.239 eV) + 88 88 -- 0.169 au C 1.00 2 P:y 4 + ( 4.589 eV) + 89 89 -- 2.013 au C 1.00 3 P:y 4 + ( 54.789 eV) + 90 90 0.667 -0.193 au C 1.00 1 P:z 4 + ( -5.239 eV) + 91 91 -- 0.169 au C 1.00 2 P:z 4 + ( 4.589 eV) + 92 92 -- 2.013 au C 1.00 3 P:z 4 + ( 54.789 eV) + 93 93 -- 1.243 au C 1.00 1 D:z2 4 + ( 33.824 eV) + 94 94 -- 1.243 au C 1.00 1 D:x2-y2 4 + ( 33.824 eV) + 95 95 -- 1.243 au C 1.00 1 D:xy 4 + ( 33.824 eV) + 96 96 -- 1.243 au C 1.00 1 D:xz 4 + ( 33.824 eV) + 97 97 -- 1.243 au C 1.00 1 D:yz 4 + ( 33.824 eV) + 98 98 -- 4.016 au C 1.00 1 F:z3 4 + ( 109.271 eV) + 99 99 -- 4.016 au C 1.00 1 F:z 4 + ( 109.271 eV) + 100 100 -- 4.016 au C 1.00 1 F:xyz 4 + ( 109.271 eV) + 101 101 -- 4.016 au C 1.00 1 F:z2x 4 + ( 109.271 eV) + 102 102 -- 4.016 au C 1.00 1 F:z2y 4 + ( 109.271 eV) + 103 103 -- 4.016 au C 1.00 1 F:x 4 + ( 109.271 eV) + 104 104 -- 4.016 au C 1.00 1 F:y 4 + ( 109.271 eV) + 105 105 2.000 -10.066 au C 1.00 1 S 5 + ( -273.921 eV) + 106 106 2.000 -0.501 au C 1.00 2 S 5 + ( -13.620 eV) + 107 107 -- 0.373 au C 1.00 3 S 5 + ( 10.158 eV) + 108 108 -- 5.405 au C 1.00 4 S 5 + ( 147.073 eV) + 109 109 -- 49.848 au C 1.00 5 S 5 + ( 1356.422 eV) + 110 110 0.667 -0.193 au C 1.00 1 P:x 5 + ( -5.239 eV) + 111 111 -- 0.169 au C 1.00 2 P:x 5 + ( 4.589 eV) + 112 112 -- 2.013 au C 1.00 3 P:x 5 + ( 54.789 eV) + 113 113 0.667 -0.193 au C 1.00 1 P:y 5 + ( -5.239 eV) + 114 114 -- 0.169 au C 1.00 2 P:y 5 + ( 4.589 eV) + 115 115 -- 2.013 au C 1.00 3 P:y 5 + ( 54.789 eV) + 116 116 0.667 -0.193 au C 1.00 1 P:z 5 + ( -5.239 eV) + 117 117 -- 0.169 au C 1.00 2 P:z 5 + ( 4.589 eV) + 118 118 -- 2.013 au C 1.00 3 P:z 5 + ( 54.789 eV) + 119 119 -- 1.243 au C 1.00 1 D:z2 5 + ( 33.824 eV) + 120 120 -- 1.243 au C 1.00 1 D:x2-y2 5 + ( 33.824 eV) + 121 121 -- 1.243 au C 1.00 1 D:xy 5 + ( 33.824 eV) + 122 122 -- 1.243 au C 1.00 1 D:xz 5 + ( 33.824 eV) + 123 123 -- 1.243 au C 1.00 1 D:yz 5 + ( 33.824 eV) + 124 124 -- 4.016 au C 1.00 1 F:z3 5 + ( 109.271 eV) + 125 125 -- 4.016 au C 1.00 1 F:z 5 + ( 109.271 eV) + 126 126 -- 4.016 au C 1.00 1 F:xyz 5 + ( 109.271 eV) + 127 127 -- 4.016 au C 1.00 1 F:z2x 5 + ( 109.271 eV) + 128 128 -- 4.016 au C 1.00 1 F:z2y 5 + ( 109.271 eV) + 129 129 -- 4.016 au C 1.00 1 F:x 5 + ( 109.271 eV) + 130 130 -- 4.016 au C 1.00 1 F:y 5 + ( 109.271 eV) + 131 131 2.000 -10.066 au C 1.00 1 S 6 + ( -273.921 eV) + 132 132 2.000 -0.501 au C 1.00 2 S 6 + ( -13.620 eV) + 133 133 -- 0.373 au C 1.00 3 S 6 + ( 10.158 eV) + 134 134 -- 5.405 au C 1.00 4 S 6 + ( 147.073 eV) + 135 135 -- 49.848 au C 1.00 5 S 6 + ( 1356.422 eV) + 136 136 0.667 -0.193 au C 1.00 1 P:x 6 + ( -5.239 eV) + 137 137 -- 0.169 au C 1.00 2 P:x 6 + ( 4.589 eV) + 138 138 -- 2.013 au C 1.00 3 P:x 6 + ( 54.789 eV) + 139 139 0.667 -0.193 au C 1.00 1 P:y 6 + ( -5.239 eV) + 140 140 -- 0.169 au C 1.00 2 P:y 6 + ( 4.589 eV) + 141 141 -- 2.013 au C 1.00 3 P:y 6 + ( 54.789 eV) + 142 142 0.667 -0.193 au C 1.00 1 P:z 6 + ( -5.239 eV) + 143 143 -- 0.169 au C 1.00 2 P:z 6 + ( 4.589 eV) + 144 144 -- 2.013 au C 1.00 3 P:z 6 + ( 54.789 eV) + 145 145 -- 1.243 au C 1.00 1 D:z2 6 + ( 33.824 eV) + 146 146 -- 1.243 au C 1.00 1 D:x2-y2 6 + ( 33.824 eV) + 147 147 -- 1.243 au C 1.00 1 D:xy 6 + ( 33.824 eV) + 148 148 -- 1.243 au C 1.00 1 D:xz 6 + ( 33.824 eV) + 149 149 -- 1.243 au C 1.00 1 D:yz 6 + ( 33.824 eV) + 150 150 -- 4.016 au C 1.00 1 F:z3 6 + ( 109.271 eV) + 151 151 -- 4.016 au C 1.00 1 F:z 6 + ( 109.271 eV) + 152 152 -- 4.016 au C 1.00 1 F:xyz 6 + ( 109.271 eV) + 153 153 -- 4.016 au C 1.00 1 F:z2x 6 + ( 109.271 eV) + 154 154 -- 4.016 au C 1.00 1 F:z2y 6 + ( 109.271 eV) + 155 155 -- 4.016 au C 1.00 1 F:x 6 + ( 109.271 eV) + 156 156 -- 4.016 au C 1.00 1 F:y 6 + ( 109.271 eV) + 157 157 2.000 -24.402 au F 1.00 1 S 7 + ( -664.014 eV) + 158 158 2.000 -1.095 au F 1.00 2 S 7 + ( -29.785 eV) + 159 159 -- 0.023 au F 1.00 3 S 7 + ( 0.624 eV) + 160 160 -- 1.576 au F 1.00 4 S 7 + ( 42.880 eV) + 161 161 -- 47.803 au F 1.00 5 S 7 + ( 1300.785 eV) + 162 162 1.667 -0.409 au F 1.00 1 P:x 7 + ( -11.127 eV) + 163 163 -- 0.428 au F 1.00 2 P:x 7 + ( 11.654 eV) + 164 164 -- 4.556 au F 1.00 3 P:x 7 + ( 123.977 eV) + 165 165 1.667 -0.409 au F 1.00 1 P:y 7 + ( -11.127 eV) + 166 166 -- 0.428 au F 1.00 2 P:y 7 + ( 11.654 eV) + 167 167 -- 4.556 au F 1.00 3 P:y 7 + ( 123.977 eV) + 168 168 1.667 -0.409 au F 1.00 1 P:z 7 + ( -11.127 eV) + 169 169 -- 0.428 au F 1.00 2 P:z 7 + ( 11.654 eV) + 170 170 -- 4.556 au F 1.00 3 P:z 7 + ( 123.977 eV) + 171 171 -- 1.117 au F 1.00 1 D:z2 7 + ( 30.390 eV) + 172 172 -- 1.117 au F 1.00 1 D:x2-y2 7 + ( 30.390 eV) + 173 173 -- 1.117 au F 1.00 1 D:xy 7 + ( 30.390 eV) + 174 174 -- 1.117 au F 1.00 1 D:xz 7 + ( 30.390 eV) + 175 175 -- 1.117 au F 1.00 1 D:yz 7 + ( 30.390 eV) + 176 176 -- 3.416 au F 1.00 1 F:z3 7 + ( 92.949 eV) + 177 177 -- 3.416 au F 1.00 1 F:z 7 + ( 92.949 eV) + 178 178 -- 3.416 au F 1.00 1 F:xyz 7 + ( 92.949 eV) + 179 179 -- 3.416 au F 1.00 1 F:z2x 7 + ( 92.949 eV) + 180 180 -- 3.416 au F 1.00 1 F:z2y 7 + ( 92.949 eV) + 181 181 -- 3.416 au F 1.00 1 F:x 7 + ( 92.949 eV) + 182 182 -- 3.416 au F 1.00 1 F:y 7 + ( 92.949 eV) + 183 183 2.000 -24.402 au F 1.00 1 S 8 + ( -664.014 eV) + 184 184 2.000 -1.095 au F 1.00 2 S 8 + ( -29.785 eV) + 185 185 -- 0.023 au F 1.00 3 S 8 + ( 0.624 eV) + 186 186 -- 1.576 au F 1.00 4 S 8 + ( 42.880 eV) + 187 187 -- 47.803 au F 1.00 5 S 8 + ( 1300.785 eV) + 188 188 1.667 -0.409 au F 1.00 1 P:x 8 + ( -11.127 eV) + 189 189 -- 0.428 au F 1.00 2 P:x 8 + ( 11.654 eV) + 190 190 -- 4.556 au F 1.00 3 P:x 8 + ( 123.977 eV) + 191 191 1.667 -0.409 au F 1.00 1 P:y 8 + ( -11.127 eV) + 192 192 -- 0.428 au F 1.00 2 P:y 8 + ( 11.654 eV) + 193 193 -- 4.556 au F 1.00 3 P:y 8 + ( 123.977 eV) + 194 194 1.667 -0.409 au F 1.00 1 P:z 8 + ( -11.127 eV) + 195 195 -- 0.428 au F 1.00 2 P:z 8 + ( 11.654 eV) + 196 196 -- 4.556 au F 1.00 3 P:z 8 + ( 123.977 eV) + 197 197 -- 1.117 au F 1.00 1 D:z2 8 + ( 30.390 eV) + 198 198 -- 1.117 au F 1.00 1 D:x2-y2 8 + ( 30.390 eV) + 199 199 -- 1.117 au F 1.00 1 D:xy 8 + ( 30.390 eV) + 200 200 -- 1.117 au F 1.00 1 D:xz 8 + ( 30.390 eV) + 201 201 -- 1.117 au F 1.00 1 D:yz 8 + ( 30.390 eV) + 202 202 -- 3.416 au F 1.00 1 F:z3 8 + ( 92.949 eV) + 203 203 -- 3.416 au F 1.00 1 F:z 8 + ( 92.949 eV) + 204 204 -- 3.416 au F 1.00 1 F:xyz 8 + ( 92.949 eV) + 205 205 -- 3.416 au F 1.00 1 F:z2x 8 + ( 92.949 eV) + 206 206 -- 3.416 au F 1.00 1 F:z2y 8 + ( 92.949 eV) + 207 207 -- 3.416 au F 1.00 1 F:x 8 + ( 92.949 eV) + 208 208 -- 3.416 au F 1.00 1 F:y 8 + ( 92.949 eV) + 209 209 2.000 -24.402 au F 1.00 1 S 9 + ( -664.014 eV) + 210 210 2.000 -1.095 au F 1.00 2 S 9 + ( -29.785 eV) + 211 211 -- 0.023 au F 1.00 3 S 9 + ( 0.624 eV) + 212 212 -- 1.576 au F 1.00 4 S 9 + ( 42.880 eV) + 213 213 -- 47.803 au F 1.00 5 S 9 + ( 1300.785 eV) + 214 214 1.667 -0.409 au F 1.00 1 P:x 9 + ( -11.127 eV) + 215 215 -- 0.428 au F 1.00 2 P:x 9 + ( 11.654 eV) + 216 216 -- 4.556 au F 1.00 3 P:x 9 + ( 123.977 eV) + 217 217 1.667 -0.409 au F 1.00 1 P:y 9 + ( -11.127 eV) + 218 218 -- 0.428 au F 1.00 2 P:y 9 + ( 11.654 eV) + 219 219 -- 4.556 au F 1.00 3 P:y 9 + ( 123.977 eV) + 220 220 1.667 -0.409 au F 1.00 1 P:z 9 + ( -11.127 eV) + 221 221 -- 0.428 au F 1.00 2 P:z 9 + ( 11.654 eV) + 222 222 -- 4.556 au F 1.00 3 P:z 9 + ( 123.977 eV) + 223 223 -- 1.117 au F 1.00 1 D:z2 9 + ( 30.390 eV) + 224 224 -- 1.117 au F 1.00 1 D:x2-y2 9 + ( 30.390 eV) + 225 225 -- 1.117 au F 1.00 1 D:xy 9 + ( 30.390 eV) + 226 226 -- 1.117 au F 1.00 1 D:xz 9 + ( 30.390 eV) + 227 227 -- 1.117 au F 1.00 1 D:yz 9 + ( 30.390 eV) + 228 228 -- 3.416 au F 1.00 1 F:z3 9 + ( 92.949 eV) + 229 229 -- 3.416 au F 1.00 1 F:z 9 + ( 92.949 eV) + 230 230 -- 3.416 au F 1.00 1 F:xyz 9 + ( 92.949 eV) + 231 231 -- 3.416 au F 1.00 1 F:z2x 9 + ( 92.949 eV) + 232 232 -- 3.416 au F 1.00 1 F:z2y 9 + ( 92.949 eV) + 233 233 -- 3.416 au F 1.00 1 F:x 9 + ( 92.949 eV) + 234 234 -- 3.416 au F 1.00 1 F:y 9 + ( 92.949 eV) + 235 235 2.000 -14.160 au N 1.00 1 S 10 + ( -385.319 eV) + 236 236 2.000 -0.678 au N 1.00 2 S 10 + ( -18.450 eV) + 237 237 -- 0.517 au N 1.00 3 S 10 + ( 14.073 eV) + 238 238 -- 6.872 au N 1.00 4 S 10 + ( 186.990 eV) + 239 239 -- 63.432 au N 1.00 5 S 10 + ( 1726.082 eV) + 240 240 1.000 -0.260 au N 1.00 1 P:x 10 + ( -7.062 eV) + 241 241 -- 0.281 au N 1.00 2 P:x 10 + ( 7.649 eV) + 242 242 -- 3.275 au N 1.00 3 P:x 10 + ( 89.105 eV) + 243 243 1.000 -0.260 au N 1.00 1 P:y 10 + ( -7.062 eV) + 244 244 -- 0.281 au N 1.00 2 P:y 10 + ( 7.649 eV) + 245 245 -- 3.275 au N 1.00 3 P:y 10 + ( 89.105 eV) + 246 246 1.000 -0.260 au N 1.00 1 P:z 10 + ( -7.062 eV) + 247 247 -- 0.281 au N 1.00 2 P:z 10 + ( 7.649 eV) + 248 248 -- 3.275 au N 1.00 3 P:z 10 + ( 89.105 eV) + 249 249 -- 1.250 au N 1.00 1 D:z2 10 + ( 34.005 eV) + 250 250 -- 1.250 au N 1.00 1 D:x2-y2 10 + ( 34.005 eV) + 251 251 -- 1.250 au N 1.00 1 D:xy 10 + ( 34.005 eV) + 252 252 -- 1.250 au N 1.00 1 D:xz 10 + ( 34.005 eV) + 253 253 -- 1.250 au N 1.00 1 D:yz 10 + ( 34.005 eV) + 254 254 -- 4.013 au N 1.00 1 F:z3 10 + ( 109.190 eV) + 255 255 -- 4.013 au N 1.00 1 F:z 10 + ( 109.190 eV) + 256 256 -- 4.013 au N 1.00 1 F:xyz 10 + ( 109.190 eV) + 257 257 -- 4.013 au N 1.00 1 F:z2x 10 + ( 109.190 eV) + 258 258 -- 4.013 au N 1.00 1 F:z2y 10 + ( 109.190 eV) + 259 259 -- 4.013 au N 1.00 1 F:x 10 + ( 109.190 eV) + 260 260 -- 4.013 au N 1.00 1 F:y 10 + ( 109.190 eV) + 261 261 1.000 -0.240 au H 1.00 1 S 11 + ( -6.532 eV) + 262 262 -- 0.088 au H 1.00 2 S 11 + ( 2.394 eV) + 263 263 -- 1.502 au H 1.00 3 S 11 + ( 40.869 eV) + 264 264 -- 0.406 au H 1.00 1 P:x 11 + ( 11.051 eV) + 265 265 -- 0.406 au H 1.00 1 P:y 11 + ( 11.051 eV) + 266 266 -- 0.406 au H 1.00 1 P:z 11 + ( 11.051 eV) + 267 267 -- 2.569 au H 1.00 1 D:z2 11 + ( 69.917 eV) + 268 268 -- 2.569 au H 1.00 1 D:x2-y2 11 + ( 69.917 eV) + 269 269 -- 2.569 au H 1.00 1 D:xy 11 + ( 69.917 eV) + 270 270 -- 2.569 au H 1.00 1 D:xz 11 + ( 69.917 eV) + 271 271 -- 2.569 au H 1.00 1 D:yz 11 + ( 69.917 eV) + 272 272 1.000 -0.240 au H 1.00 1 S 12 + ( -6.532 eV) + 273 273 -- 0.088 au H 1.00 2 S 12 + ( 2.394 eV) + 274 274 -- 1.502 au H 1.00 3 S 12 + ( 40.869 eV) + 275 275 -- 0.406 au H 1.00 1 P:x 12 + ( 11.051 eV) + 276 276 -- 0.406 au H 1.00 1 P:y 12 + ( 11.051 eV) + 277 277 -- 0.406 au H 1.00 1 P:z 12 + ( 11.051 eV) + 278 278 -- 2.569 au H 1.00 1 D:z2 12 + ( 69.917 eV) + 279 279 -- 2.569 au H 1.00 1 D:x2-y2 12 + ( 69.917 eV) + 280 280 -- 2.569 au H 1.00 1 D:xy 12 + ( 69.917 eV) + 281 281 -- 2.569 au H 1.00 1 D:xz 12 + ( 69.917 eV) + 282 282 -- 2.569 au H 1.00 1 D:yz 12 + ( 69.917 eV) + 283 283 1.000 -0.240 au H 1.00 1 S 13 + ( -6.532 eV) + 284 284 -- 0.088 au H 1.00 2 S 13 + ( 2.394 eV) + 285 285 -- 1.502 au H 1.00 3 S 13 + ( 40.869 eV) + 286 286 -- 0.406 au H 1.00 1 P:x 13 + ( 11.051 eV) + 287 287 -- 0.406 au H 1.00 1 P:y 13 + ( 11.051 eV) + 288 288 -- 0.406 au H 1.00 1 P:z 13 + ( 11.051 eV) + 289 289 -- 2.569 au H 1.00 1 D:z2 13 + ( 69.917 eV) + 290 290 -- 2.569 au H 1.00 1 D:x2-y2 13 + ( 69.917 eV) + 291 291 -- 2.569 au H 1.00 1 D:xy 13 + ( 69.917 eV) + 292 292 -- 2.569 au H 1.00 1 D:xz 13 + ( 69.917 eV) + 293 293 -- 2.569 au H 1.00 1 D:yz 13 + ( 69.917 eV) + 294 294 1.000 -0.240 au H 1.00 1 S 14 + ( -6.532 eV) + 295 295 -- 0.088 au H 1.00 2 S 14 + ( 2.394 eV) + 296 296 -- 1.502 au H 1.00 3 S 14 + ( 40.869 eV) + 297 297 -- 0.406 au H 1.00 1 P:x 14 + ( 11.051 eV) + 298 298 -- 0.406 au H 1.00 1 P:y 14 + ( 11.051 eV) + 299 299 -- 0.406 au H 1.00 1 P:z 14 + ( 11.051 eV) + 300 300 -- 2.569 au H 1.00 1 D:z2 14 + ( 69.917 eV) + 301 301 -- 2.569 au H 1.00 1 D:x2-y2 14 + ( 69.917 eV) + 302 302 -- 2.569 au H 1.00 1 D:xy 14 + ( 69.917 eV) + 303 303 -- 2.569 au H 1.00 1 D:xz 14 + ( 69.917 eV) + 304 304 -- 2.569 au H 1.00 1 D:yz 14 + ( 69.917 eV) + 305 305 1.000 -0.240 au H 1.00 1 S 15 + ( -6.532 eV) + 306 306 -- 0.088 au H 1.00 2 S 15 + ( 2.394 eV) + 307 307 -- 1.502 au H 1.00 3 S 15 + ( 40.869 eV) + 308 308 -- 0.406 au H 1.00 1 P:x 15 + ( 11.051 eV) + 309 309 -- 0.406 au H 1.00 1 P:y 15 + ( 11.051 eV) + 310 310 -- 0.406 au H 1.00 1 P:z 15 + ( 11.051 eV) + 311 311 -- 2.569 au H 1.00 1 D:z2 15 + ( 69.917 eV) + 312 312 -- 2.569 au H 1.00 1 D:x2-y2 15 + ( 69.917 eV) + 313 313 -- 2.569 au H 1.00 1 D:xy 15 + ( 69.917 eV) + 314 314 -- 2.569 au H 1.00 1 D:xz 15 + ( 69.917 eV) + 315 315 -- 2.569 au H 1.00 1 D:yz 15 + ( 69.917 eV) + 316 316 2.000 -18.941 au O 1.00 1 S 16 + ( -515.403 eV) + 317 317 2.000 -0.876 au O 1.00 2 S 16 + ( -23.838 eV) + 318 318 -- 0.791 au O 1.00 3 S 16 + ( 21.524 eV) + 319 319 -- 13.422 au O 1.00 4 S 16 + ( 365.226 eV) + 320 320 -- 121.561 au O 1.00 5 S 16 + ( 3307.838 eV) + 321 321 1.333 -0.331 au O 1.00 1 P:x 16 + ( -9.020 eV) + 322 322 -- 0.347 au O 1.00 2 P:x 16 + ( 9.437 eV) + 323 323 -- 3.820 au O 1.00 3 P:x 16 + ( 103.939 eV) + 324 324 1.333 -0.331 au O 1.00 1 P:y 16 + ( -9.020 eV) + 325 325 -- 0.347 au O 1.00 2 P:y 16 + ( 9.437 eV) + 326 326 -- 3.820 au O 1.00 3 P:y 16 + ( 103.939 eV) + 327 327 1.333 -0.331 au O 1.00 1 P:z 16 + ( -9.020 eV) + 328 328 -- 0.347 au O 1.00 2 P:z 16 + ( 9.437 eV) + 329 329 -- 3.820 au O 1.00 3 P:z 16 + ( 103.939 eV) + 330 330 -- 1.071 au O 1.00 1 D:z2 16 + ( 29.134 eV) + 331 331 -- 1.071 au O 1.00 1 D:x2-y2 16 + ( 29.134 eV) + 332 332 -- 1.071 au O 1.00 1 D:xy 16 + ( 29.134 eV) + 333 333 -- 1.071 au O 1.00 1 D:xz 16 + ( 29.134 eV) + 334 334 -- 1.071 au O 1.00 1 D:yz 16 + ( 29.134 eV) + 335 335 -- 3.359 au O 1.00 1 F:z3 16 + ( 91.410 eV) + 336 336 -- 3.359 au O 1.00 1 F:z 16 + ( 91.410 eV) + 337 337 -- 3.359 au O 1.00 1 F:xyz 16 + ( 91.410 eV) + 338 338 -- 3.359 au O 1.00 1 F:z2x 16 + ( 91.410 eV) + 339 339 -- 3.359 au O 1.00 1 F:z2y 16 + ( 91.410 eV) + 340 340 -- 3.359 au O 1.00 1 F:x 16 + ( 91.410 eV) + 341 341 -- 3.359 au O 1.00 1 F:y 16 + ( 91.410 eV) + 342 342 2.000 -1210.518 au I 1.00 1 S 17 + ( -32939.871 eV) + 343 343 2.000 -187.028 au I 1.00 2 S 17 + ( -5089.300 eV) + 344 344 2.000 -37.710 au I 1.00 3 S 17 + ( -1026.146 eV) + 345 345 2.000 -6.608 au I 1.00 4 S 17 + ( -179.816 eV) + 346 346 2.000 -0.633 au I 1.00 5 S 17 + ( -17.236 eV) + 347 347 -- 0.103 au I 1.00 6 S 17 + ( 2.811 eV) + 348 348 -- 1.332 au I 1.00 7 S 17 + ( 36.237 eV) + 349 349 -- 7.466 au I 1.00 8 S 17 + ( 203.156 eV) + 350 350 -- 43.899 au I 1.00 9 S 17 + ( 1194.562 eV) + 351 351 -- 776.109 au I 1.00 10 S 17 + ( 21119.014 eV) + 352 352 -- 5072.164 au I 1.00 11 S 17 + ( 138020.602 eV) + 353 353 -- 23467.672 au I 1.00 12 S 17 + ( 638587.845 eV) + 354 354 2.000 -167.881 au I 1.00 1 P:x 17 + ( -4568.269 eV) + 355 355 2.000 -31.543 au I 1.00 2 P:x 17 + ( -858.323 eV) + 356 356 2.000 -4.673 au I 1.00 3 P:x 17 + ( -127.172 eV) + 357 357 1.667 -0.254 au I 1.00 4 P:x 17 + ( -6.915 eV) + 358 358 -- 0.091 au I 1.00 5 P:x 17 + ( 2.464 eV) + 359 359 -- 0.808 au I 1.00 6 P:x 17 + ( 21.982 eV) + 360 360 -- 4.860 au I 1.00 7 P:x 17 + ( 132.242 eV) + 361 361 -- 31.481 au I 1.00 8 P:x 17 + ( 856.648 eV) + 362 362 -- 298.368 au I 1.00 9 P:x 17 + ( 8119.004 eV) + 363 363 -- 3029.344 au I 1.00 10 P:x 17 + ( 82432.644 eV) + 364 364 2.000 -167.881 au I 1.00 1 P:y 17 + ( -4568.269 eV) + 365 365 2.000 -31.543 au I 1.00 2 P:y 17 + ( -858.323 eV) + 366 366 2.000 -4.673 au I 1.00 3 P:y 17 + ( -127.172 eV) + 367 367 1.667 -0.254 au I 1.00 4 P:y 17 + ( -6.915 eV) + 368 368 -- 0.091 au I 1.00 5 P:y 17 + ( 2.464 eV) + 369 369 -- 0.808 au I 1.00 6 P:y 17 + ( 21.982 eV) + 370 370 -- 4.860 au I 1.00 7 P:y 17 + ( 132.242 eV) + 371 371 -- 31.481 au I 1.00 8 P:y 17 + ( 856.648 eV) + 372 372 -- 298.368 au I 1.00 9 P:y 17 + ( 8119.004 eV) + 373 373 -- 3029.344 au I 1.00 10 P:y 17 + ( 82432.644 eV) + 374 374 2.000 -167.881 au I 1.00 1 P:z 17 + ( -4568.269 eV) + 375 375 2.000 -31.543 au I 1.00 2 P:z 17 + ( -858.323 eV) + 376 376 2.000 -4.673 au I 1.00 3 P:z 17 + ( -127.172 eV) + 377 377 1.667 -0.254 au I 1.00 4 P:z 17 + ( -6.915 eV) + 378 378 -- 0.091 au I 1.00 5 P:z 17 + ( 2.464 eV) + 379 379 -- 0.808 au I 1.00 6 P:z 17 + ( 21.982 eV) + 380 380 -- 4.860 au I 1.00 7 P:z 17 + ( 132.242 eV) + 381 381 -- 31.481 au I 1.00 8 P:z 17 + ( 856.648 eV) + 382 382 -- 298.368 au I 1.00 9 P:z 17 + ( 8119.004 eV) + 383 383 -- 3029.344 au I 1.00 10 P:z 17 + ( 82432.644 eV) + 384 384 2.000 -22.252 au I 1.00 1 D:z2 17 + ( -605.521 eV) + 385 385 2.000 -1.840 au I 1.00 2 D:z2 17 + ( -50.064 eV) + 386 386 -- 0.184 au I 1.00 3 D:z2 17 + ( 5.015 eV) + 387 387 -- 1.290 au I 1.00 4 D:z2 17 + ( 35.106 eV) + 388 388 -- 6.029 au I 1.00 5 D:z2 17 + ( 164.064 eV) + 389 389 -- 27.141 au I 1.00 6 D:z2 17 + ( 738.543 eV) + 390 390 -- 143.443 au I 1.00 7 D:z2 17 + ( 3903.282 eV) + 391 391 2.000 -22.252 au I 1.00 1 D:x2-y2 17 + ( -605.521 eV) + 392 392 2.000 -1.840 au I 1.00 2 D:x2-y2 17 + ( -50.064 eV) + 393 393 -- 0.184 au I 1.00 3 D:x2-y2 17 + ( 5.015 eV) + 394 394 -- 1.290 au I 1.00 4 D:x2-y2 17 + ( 35.106 eV) + 395 395 -- 6.029 au I 1.00 5 D:x2-y2 17 + ( 164.064 eV) + 396 396 -- 27.141 au I 1.00 6 D:x2-y2 17 + ( 738.543 eV) + 397 397 -- 143.443 au I 1.00 7 D:x2-y2 17 + ( 3903.282 eV) + 398 398 2.000 -22.252 au I 1.00 1 D:xy 17 + ( -605.521 eV) + 399 399 2.000 -1.840 au I 1.00 2 D:xy 17 + ( -50.064 eV) + 400 400 -- 0.184 au I 1.00 3 D:xy 17 + ( 5.015 eV) + 401 401 -- 1.290 au I 1.00 4 D:xy 17 + ( 35.106 eV) + 402 402 -- 6.029 au I 1.00 5 D:xy 17 + ( 164.064 eV) + 403 403 -- 27.141 au I 1.00 6 D:xy 17 + ( 738.543 eV) + 404 404 -- 143.443 au I 1.00 7 D:xy 17 + ( 3903.282 eV) + 405 405 2.000 -22.252 au I 1.00 1 D:xz 17 + ( -605.521 eV) + 406 406 2.000 -1.840 au I 1.00 2 D:xz 17 + ( -50.064 eV) + 407 407 -- 0.184 au I 1.00 3 D:xz 17 + ( 5.015 eV) + 408 408 -- 1.290 au I 1.00 4 D:xz 17 + ( 35.106 eV) + 409 409 -- 6.029 au I 1.00 5 D:xz 17 + ( 164.064 eV) + 410 410 -- 27.141 au I 1.00 6 D:xz 17 + ( 738.543 eV) + 411 411 -- 143.443 au I 1.00 7 D:xz 17 + ( 3903.282 eV) + 412 412 2.000 -22.252 au I 1.00 1 D:yz 17 + ( -605.521 eV) + 413 413 2.000 -1.840 au I 1.00 2 D:yz 17 + ( -50.064 eV) + 414 414 -- 0.184 au I 1.00 3 D:yz 17 + ( 5.015 eV) + 415 415 -- 1.290 au I 1.00 4 D:yz 17 + ( 35.106 eV) + 416 416 -- 6.029 au I 1.00 5 D:yz 17 + ( 164.064 eV) + 417 417 -- 27.141 au I 1.00 6 D:yz 17 + ( 738.543 eV) + 418 418 -- 143.443 au I 1.00 7 D:yz 17 + ( 3903.282 eV) + 419 419 -- 0.688 au I 1.00 1 F:z3 17 + ( 18.722 eV) + 420 420 -- 0.688 au I 1.00 1 F:z 17 + ( 18.722 eV) + 421 421 -- 0.688 au I 1.00 1 F:xyz 17 + ( 18.722 eV) + 422 422 -- 0.688 au I 1.00 1 F:z2x 17 + ( 18.722 eV) + 423 423 -- 0.688 au I 1.00 1 F:z2y 17 + ( 18.722 eV) + 424 424 -- 0.688 au I 1.00 1 F:x 17 + ( 18.722 eV) + 425 425 -- 0.688 au I 1.00 1 F:y 17 + ( 18.722 eV) + 426 426 2.000 -1210.518 au I 1.00 1 S 18 + ( -32939.871 eV) + 427 427 2.000 -187.028 au I 1.00 2 S 18 + ( -5089.300 eV) + 428 428 2.000 -37.710 au I 1.00 3 S 18 + ( -1026.146 eV) + 429 429 2.000 -6.608 au I 1.00 4 S 18 + ( -179.816 eV) + 430 430 2.000 -0.633 au I 1.00 5 S 18 + ( -17.236 eV) + 431 431 -- 0.103 au I 1.00 6 S 18 + ( 2.811 eV) + 432 432 -- 1.332 au I 1.00 7 S 18 + ( 36.237 eV) + 433 433 -- 7.466 au I 1.00 8 S 18 + ( 203.156 eV) + 434 434 -- 43.899 au I 1.00 9 S 18 + ( 1194.562 eV) + 435 435 -- 776.109 au I 1.00 10 S 18 + ( 21119.014 eV) + 436 436 -- 5072.164 au I 1.00 11 S 18 + ( 138020.602 eV) + 437 437 -- 23467.672 au I 1.00 12 S 18 + ( 638587.845 eV) + 438 438 2.000 -167.881 au I 1.00 1 P:x 18 + ( -4568.269 eV) + 439 439 2.000 -31.543 au I 1.00 2 P:x 18 + ( -858.323 eV) + 440 440 2.000 -4.673 au I 1.00 3 P:x 18 + ( -127.172 eV) + 441 441 1.667 -0.254 au I 1.00 4 P:x 18 + ( -6.915 eV) + 442 442 -- 0.091 au I 1.00 5 P:x 18 + ( 2.464 eV) + 443 443 -- 0.808 au I 1.00 6 P:x 18 + ( 21.982 eV) + 444 444 -- 4.860 au I 1.00 7 P:x 18 + ( 132.242 eV) + 445 445 -- 31.481 au I 1.00 8 P:x 18 + ( 856.648 eV) + 446 446 -- 298.368 au I 1.00 9 P:x 18 + ( 8119.004 eV) + 447 447 -- 3029.344 au I 1.00 10 P:x 18 + ( 82432.644 eV) + 448 448 2.000 -167.881 au I 1.00 1 P:y 18 + ( -4568.269 eV) + 449 449 2.000 -31.543 au I 1.00 2 P:y 18 + ( -858.323 eV) + 450 450 2.000 -4.673 au I 1.00 3 P:y 18 + ( -127.172 eV) + 451 451 1.667 -0.254 au I 1.00 4 P:y 18 + ( -6.915 eV) + 452 452 -- 0.091 au I 1.00 5 P:y 18 + ( 2.464 eV) + 453 453 -- 0.808 au I 1.00 6 P:y 18 + ( 21.982 eV) + 454 454 -- 4.860 au I 1.00 7 P:y 18 + ( 132.242 eV) + 455 455 -- 31.481 au I 1.00 8 P:y 18 + ( 856.648 eV) + 456 456 -- 298.368 au I 1.00 9 P:y 18 + ( 8119.004 eV) + 457 457 -- 3029.344 au I 1.00 10 P:y 18 + ( 82432.644 eV) + 458 458 2.000 -167.881 au I 1.00 1 P:z 18 + ( -4568.269 eV) + 459 459 2.000 -31.543 au I 1.00 2 P:z 18 + ( -858.323 eV) + 460 460 2.000 -4.673 au I 1.00 3 P:z 18 + ( -127.172 eV) + 461 461 1.667 -0.254 au I 1.00 4 P:z 18 + ( -6.915 eV) + 462 462 -- 0.091 au I 1.00 5 P:z 18 + ( 2.464 eV) + 463 463 -- 0.808 au I 1.00 6 P:z 18 + ( 21.982 eV) + 464 464 -- 4.860 au I 1.00 7 P:z 18 + ( 132.242 eV) + 465 465 -- 31.481 au I 1.00 8 P:z 18 + ( 856.648 eV) + 466 466 -- 298.368 au I 1.00 9 P:z 18 + ( 8119.004 eV) + 467 467 -- 3029.344 au I 1.00 10 P:z 18 + ( 82432.644 eV) + 468 468 2.000 -22.252 au I 1.00 1 D:z2 18 + ( -605.521 eV) + 469 469 2.000 -1.840 au I 1.00 2 D:z2 18 + ( -50.064 eV) + 470 470 -- 0.184 au I 1.00 3 D:z2 18 + ( 5.015 eV) + 471 471 -- 1.290 au I 1.00 4 D:z2 18 + ( 35.106 eV) + 472 472 -- 6.029 au I 1.00 5 D:z2 18 + ( 164.064 eV) + 473 473 -- 27.141 au I 1.00 6 D:z2 18 + ( 738.543 eV) + 474 474 -- 143.443 au I 1.00 7 D:z2 18 + ( 3903.282 eV) + 475 475 2.000 -22.252 au I 1.00 1 D:x2-y2 18 + ( -605.521 eV) + 476 476 2.000 -1.840 au I 1.00 2 D:x2-y2 18 + ( -50.064 eV) + 477 477 -- 0.184 au I 1.00 3 D:x2-y2 18 + ( 5.015 eV) + 478 478 -- 1.290 au I 1.00 4 D:x2-y2 18 + ( 35.106 eV) + 479 479 -- 6.029 au I 1.00 5 D:x2-y2 18 + ( 164.064 eV) + 480 480 -- 27.141 au I 1.00 6 D:x2-y2 18 + ( 738.543 eV) + 481 481 -- 143.443 au I 1.00 7 D:x2-y2 18 + ( 3903.282 eV) + 482 482 2.000 -22.252 au I 1.00 1 D:xy 18 + ( -605.521 eV) + 483 483 2.000 -1.840 au I 1.00 2 D:xy 18 + ( -50.064 eV) + 484 484 -- 0.184 au I 1.00 3 D:xy 18 + ( 5.015 eV) + 485 485 -- 1.290 au I 1.00 4 D:xy 18 + ( 35.106 eV) + 486 486 -- 6.029 au I 1.00 5 D:xy 18 + ( 164.064 eV) + 487 487 -- 27.141 au I 1.00 6 D:xy 18 + ( 738.543 eV) + 488 488 -- 143.443 au I 1.00 7 D:xy 18 + ( 3903.282 eV) + 489 489 2.000 -22.252 au I 1.00 1 D:xz 18 + ( -605.521 eV) + 490 490 2.000 -1.840 au I 1.00 2 D:xz 18 + ( -50.064 eV) + 491 491 -- 0.184 au I 1.00 3 D:xz 18 + ( 5.015 eV) + 492 492 -- 1.290 au I 1.00 4 D:xz 18 + ( 35.106 eV) + 493 493 -- 6.029 au I 1.00 5 D:xz 18 + ( 164.064 eV) + 494 494 -- 27.141 au I 1.00 6 D:xz 18 + ( 738.543 eV) + 495 495 -- 143.443 au I 1.00 7 D:xz 18 + ( 3903.282 eV) + 496 496 2.000 -22.252 au I 1.00 1 D:yz 18 + ( -605.521 eV) + 497 497 2.000 -1.840 au I 1.00 2 D:yz 18 + ( -50.064 eV) + 498 498 -- 0.184 au I 1.00 3 D:yz 18 + ( 5.015 eV) + 499 499 -- 1.290 au I 1.00 4 D:yz 18 + ( 35.106 eV) + 500 500 -- 6.029 au I 1.00 5 D:yz 18 + ( 164.064 eV) + 501 501 -- 27.141 au I 1.00 6 D:yz 18 + ( 738.543 eV) + 502 502 -- 143.443 au I 1.00 7 D:yz 18 + ( 3903.282 eV) + 503 503 -- 0.688 au I 1.00 1 F:z3 18 + ( 18.722 eV) + 504 504 -- 0.688 au I 1.00 1 F:z 18 + ( 18.722 eV) + 505 505 -- 0.688 au I 1.00 1 F:xyz 18 + ( 18.722 eV) + 506 506 -- 0.688 au I 1.00 1 F:z2x 18 + ( 18.722 eV) + 507 507 -- 0.688 au I 1.00 1 F:z2y 18 + ( 18.722 eV) + 508 508 -- 0.688 au I 1.00 1 F:x 18 + ( 18.722 eV) + 509 509 -- 0.688 au I 1.00 1 F:y 18 + ( 18.722 eV) + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 7.680000 + 1 S 5.000000 + 2 S 1.280000 + 2 S 2.100000 + 2 S 4.600000 + 2 P 0.820000 + 2 P 1.480000 + 2 P 2.940000 + 3 D 2.200000 + 4 F 3.300000 + + Atom Type 2 (F) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 10.880000 + 1 S 7.700000 + 2 S 3.240000 + 2 S 1.940000 + 2 S 0.740000 + 2 P 4.540000 + 2 P 2.300000 + 2 P 1.240000 + 3 D 2.000000 + 4 F 3.000000 + + Atom Type 3 (N) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 8.740000 + 1 S 5.900000 + 2 S 5.150000 + 2 S 2.500000 + 2 S 1.500000 + 2 P 3.680000 + 2 P 1.880000 + 2 P 1.000000 + 3 D 2.200000 + 4 F 3.300000 + + Atom Type 4 (H) + ============== + + Valence Basis Sets: 5 + ----------------------- + 1 S 0.690000 + 1 S 0.920000 + 1 S 1.580000 + 2 P 1.250000 + 3 D 2.500000 + + Atom Type 5 (O) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 9.800000 + 1 S 6.800000 + 2 S 7.580000 + 2 S 2.880000 + 2 S 1.720000 + 2 P 4.080000 + 2 P 2.080000 + 2 P 1.120000 + 3 D 2.000000 + 4 F 3.000000 + + Atom Type 6 (I) + ============== + + Valence Basis Sets: 30 + ----------------------- + 1 S 381.000000 + 1 S 95.600000 + 1 S 53.900000 + 2 S 61.350000 + 2 S 23.200000 + 3 S 12.250000 + 3 S 8.500000 + 4 S 8.550000 + 4 S 5.450000 + 5 S 3.800000 + 5 S 2.500000 + 5 S 1.690000 + 2 P 95.600000 + 2 P 35.200000 + 2 P 22.300000 + 3 P 13.200000 + 3 P 9.900000 + 4 P 7.000000 + 4 P 4.600000 + 5 P 3.100000 + 5 P 1.900000 + 5 P 1.190000 + 3 D 21.700000 + 3 D 13.150000 + 3 D 9.000000 + 4 D 6.800000 + 4 D 4.350000 + 4 D 2.850000 + 5 D 1.900000 + 4 F 2.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 + --------------------------------------------------------------------------- + 0 0 0 0 7.680 1 31 61 91 121 151 + 0 0 0 0 5.000 2 32 62 92 122 152 + 0 0 0 1 1.280 3 33 63 93 123 153 + 0 0 0 1 2.100 4 34 64 94 124 154 + 0 0 0 1 4.600 5 35 65 95 125 155 + 1 0 0 0 0.820 6 36 66 96 126 156 + 0 1 0 0 0.820 7 37 67 97 127 157 + 0 0 1 0 0.820 8 38 68 98 128 158 + 1 0 0 0 1.480 9 39 69 99 129 159 + 0 1 0 0 1.480 10 40 70 100 130 160 + 0 0 1 0 1.480 11 41 71 101 131 161 + 1 0 0 0 2.940 12 42 72 102 132 162 + 0 1 0 0 2.940 13 43 73 103 133 163 + 0 0 1 0 2.940 14 44 74 104 134 164 + 2 0 0 0 2.200 15 45 75 105 135 165 + 1 1 0 0 2.200 16 46 76 106 136 166 + 1 0 1 0 2.200 17 47 77 107 137 167 + 0 2 0 0 2.200 18 48 78 108 138 168 + 0 1 1 0 2.200 19 49 79 109 139 169 + 0 0 2 0 2.200 20 50 80 110 140 170 + 3 0 0 0 3.300 21 51 81 111 141 171 + 2 1 0 0 3.300 22 52 82 112 142 172 + 2 0 1 0 3.300 23 53 83 113 143 173 + 1 2 0 0 3.300 24 54 84 114 144 174 + 1 1 1 0 3.300 25 55 85 115 145 175 + 1 0 2 0 3.300 26 56 86 116 146 176 + 0 3 0 0 3.300 27 57 87 117 147 177 + 0 2 1 0 3.300 28 58 88 118 148 178 + 0 1 2 0 3.300 29 59 89 119 149 179 + 0 0 3 0 3.300 30 60 90 120 150 180 + + F 7 8 9 + --------------------------------------------------------------------------- + 0 0 0 0 10.880 181 211 241 + 0 0 0 0 7.700 182 212 242 + 0 0 0 1 3.240 183 213 243 + 0 0 0 1 1.940 184 214 244 + 0 0 0 1 0.740 185 215 245 + 1 0 0 0 4.540 186 216 246 + 0 1 0 0 4.540 187 217 247 + 0 0 1 0 4.540 188 218 248 + 1 0 0 0 2.300 189 219 249 + 0 1 0 0 2.300 190 220 250 + 0 0 1 0 2.300 191 221 251 + 1 0 0 0 1.240 192 222 252 + 0 1 0 0 1.240 193 223 253 + 0 0 1 0 1.240 194 224 254 + 2 0 0 0 2.000 195 225 255 + 1 1 0 0 2.000 196 226 256 + 1 0 1 0 2.000 197 227 257 + 0 2 0 0 2.000 198 228 258 + 0 1 1 0 2.000 199 229 259 + 0 0 2 0 2.000 200 230 260 + 3 0 0 0 3.000 201 231 261 + 2 1 0 0 3.000 202 232 262 + 2 0 1 0 3.000 203 233 263 + 1 2 0 0 3.000 204 234 264 + 1 1 1 0 3.000 205 235 265 + 1 0 2 0 3.000 206 236 266 + 0 3 0 0 3.000 207 237 267 + 0 2 1 0 3.000 208 238 268 + 0 1 2 0 3.000 209 239 269 + 0 0 3 0 3.000 210 240 270 + + N 10 + --------------------------------------------------------------------------- + 0 0 0 0 8.740 271 + 0 0 0 0 5.900 272 + 0 0 0 1 5.150 273 + 0 0 0 1 2.500 274 + 0 0 0 1 1.500 275 + 1 0 0 0 3.680 276 + 0 1 0 0 3.680 277 + 0 0 1 0 3.680 278 + 1 0 0 0 1.880 279 + 0 1 0 0 1.880 280 + 0 0 1 0 1.880 281 + 1 0 0 0 1.000 282 + 0 1 0 0 1.000 283 + 0 0 1 0 1.000 284 + 2 0 0 0 2.200 285 + 1 1 0 0 2.200 286 + 1 0 1 0 2.200 287 + 0 2 0 0 2.200 288 + 0 1 1 0 2.200 289 + 0 0 2 0 2.200 290 + 3 0 0 0 3.300 291 + 2 1 0 0 3.300 292 + 2 0 1 0 3.300 293 + 1 2 0 0 3.300 294 + 1 1 1 0 3.300 295 + 1 0 2 0 3.300 296 + 0 3 0 0 3.300 297 + 0 2 1 0 3.300 298 + 0 1 2 0 3.300 299 + 0 0 3 0 3.300 300 + + H 11 12 13 14 15 + --------------------------------------------------------------------------- + 0 0 0 0 0.690 301 313 325 337 349 + 0 0 0 0 0.920 302 314 326 338 350 + 0 0 0 0 1.580 303 315 327 339 351 + 1 0 0 0 1.250 304 316 328 340 352 + 0 1 0 0 1.250 305 317 329 341 353 + 0 0 1 0 1.250 306 318 330 342 354 + 2 0 0 0 2.500 307 319 331 343 355 + 1 1 0 0 2.500 308 320 332 344 356 + 1 0 1 0 2.500 309 321 333 345 357 + 0 2 0 0 2.500 310 322 334 346 358 + 0 1 1 0 2.500 311 323 335 347 359 + 0 0 2 0 2.500 312 324 336 348 360 + + O 16 + --------------------------------------------------------------------------- + 0 0 0 0 9.800 361 + 0 0 0 0 6.800 362 + 0 0 0 1 7.580 363 + 0 0 0 1 2.880 364 + 0 0 0 1 1.720 365 + 1 0 0 0 4.080 366 + 0 1 0 0 4.080 367 + 0 0 1 0 4.080 368 + 1 0 0 0 2.080 369 + 0 1 0 0 2.080 370 + 0 0 1 0 2.080 371 + 1 0 0 0 1.120 372 + 0 1 0 0 1.120 373 + 0 0 1 0 1.120 374 + 2 0 0 0 2.000 375 + 1 1 0 0 2.000 376 + 1 0 1 0 2.000 377 + 0 2 0 0 2.000 378 + 0 1 1 0 2.000 379 + 0 0 2 0 2.000 380 + 3 0 0 0 3.000 381 + 2 1 0 0 3.000 382 + 2 0 1 0 3.000 383 + 1 2 0 0 3.000 384 + 1 1 1 0 3.000 385 + 1 0 2 0 3.000 386 + 0 3 0 0 3.000 387 + 0 2 1 0 3.000 388 + 0 1 2 0 3.000 389 + 0 0 3 0 3.000 390 + + I 17 18 + --------------------------------------------------------------------------- + 0 0 0 0 381.000 391 485 + 0 0 0 0 95.600 392 486 + 0 0 0 0 53.900 393 487 + 0 0 0 1 61.350 394 488 + 0 0 0 1 23.200 395 489 + 0 0 0 2 12.250 396 490 + 0 0 0 2 8.500 397 491 + 0 0 0 3 8.550 398 492 + 0 0 0 3 5.450 399 493 + 0 0 0 4 3.800 400 494 + 0 0 0 4 2.500 401 495 + 0 0 0 4 1.690 402 496 + 1 0 0 0 95.600 403 497 + 0 1 0 0 95.600 404 498 + 0 0 1 0 95.600 405 499 + 1 0 0 0 35.200 406 500 + 0 1 0 0 35.200 407 501 + 0 0 1 0 35.200 408 502 + 1 0 0 0 22.300 409 503 + 0 1 0 0 22.300 410 504 + 0 0 1 0 22.300 411 505 + 1 0 0 1 13.200 412 506 + 0 1 0 1 13.200 413 507 + 0 0 1 1 13.200 414 508 + 1 0 0 1 9.900 415 509 + 0 1 0 1 9.900 416 510 + 0 0 1 1 9.900 417 511 + 1 0 0 2 7.000 418 512 + 0 1 0 2 7.000 419 513 + 0 0 1 2 7.000 420 514 + 1 0 0 2 4.600 421 515 + 0 1 0 2 4.600 422 516 + 0 0 1 2 4.600 423 517 + 1 0 0 3 3.100 424 518 + 0 1 0 3 3.100 425 519 + 0 0 1 3 3.100 426 520 + 1 0 0 3 1.900 427 521 + 0 1 0 3 1.900 428 522 + 0 0 1 3 1.900 429 523 + 1 0 0 3 1.190 430 524 + 0 1 0 3 1.190 431 525 + 0 0 1 3 1.190 432 526 + 2 0 0 0 21.700 433 527 + 1 1 0 0 21.700 434 528 + 1 0 1 0 21.700 435 529 + 0 2 0 0 21.700 436 530 + 0 1 1 0 21.700 437 531 + 0 0 2 0 21.700 438 532 + 2 0 0 0 13.150 439 533 + 1 1 0 0 13.150 440 534 + 1 0 1 0 13.150 441 535 + 0 2 0 0 13.150 442 536 + 0 1 1 0 13.150 443 537 + 0 0 2 0 13.150 444 538 + 2 0 0 0 9.000 445 539 + 1 1 0 0 9.000 446 540 + 1 0 1 0 9.000 447 541 + 0 2 0 0 9.000 448 542 + 0 1 1 0 9.000 449 543 + 0 0 2 0 9.000 450 544 + 2 0 0 1 6.800 451 545 + 1 1 0 1 6.800 452 546 + 1 0 1 1 6.800 453 547 + 0 2 0 1 6.800 454 548 + 0 1 1 1 6.800 455 549 + 0 0 2 1 6.800 456 550 + 2 0 0 1 4.350 457 551 + 1 1 0 1 4.350 458 552 + 1 0 1 1 4.350 459 553 + 0 2 0 1 4.350 460 554 + 0 1 1 1 4.350 461 555 + 0 0 2 1 4.350 462 556 + 2 0 0 1 2.850 463 557 + 1 1 0 1 2.850 464 558 + 1 0 1 1 2.850 465 559 + 0 2 0 1 2.850 466 560 + 0 1 1 1 2.850 467 561 + 0 0 2 1 2.850 468 562 + 2 0 0 2 1.900 469 563 + 1 1 0 2 1.900 470 564 + 1 0 1 2 1.900 471 565 + 0 2 0 2 1.900 472 566 + 0 1 1 2 1.900 473 567 + 0 0 2 2 1.900 474 568 + 3 0 0 0 2.000 475 569 + 2 1 0 0 2.000 476 570 + 2 0 1 0 2.000 477 571 + 1 2 0 0 2.000 478 572 + 1 1 1 0 2.000 479 573 + 1 0 2 0 2.000 480 574 + 0 3 0 0 2.000 481 575 + 0 2 1 0 2.000 482 576 + 0 1 2 0 2.000 483 577 + 0 0 3 0 2.000 484 578 + + Total number of charge fitting functions (nprimf) 1731 + Total number of Cartesian basis functions (naos) 578 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 32 + Maximum vector length in NumInt loops: 128 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 600 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Mixed ADIIS+SDIIS will be used + Max number of expansion vectors: 10 + Pure ADIIS when Max([F,P]) is above 0.1000000000 + Pure SDIIS when Max([F,P]) is below 0.0010000000 + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 6.0000000000 + ------- Initial precision: 6.0000000000 + Min. precision (optimization): 6.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-07 + ------------------ Fit functions: 0.1000000000E-07 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-09 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-09 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-09 + Progressive Convergence parameter: 0.000000000 + + Number of elements of the density matrix on this node (used, total): 4465 167331 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: GOOD + + Lebedev angular grid order: min: 11 max: 31 + Nr. of radial points: min: 54 max: 149 + + Total nr. of points: 269915 + Nr. of blocks: 2109 + Block length: 128 + Nr. of dummy points: 37 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ======================== + Density Fitting (zlmFit) + ======================== + + ZlmFit Fit Quality: GOOD + + Max L-expansion: min: 8 max: 9 + Nr. of radial interpolation points: min: 78 max: 252 + + + + ===== + S C F *** ScaSCF *** + ===== + + Initial density matrix is taken from previous geometry + + CYCLE 1 + *********************************************************** + ** : orbital data taken from :/scratch/161583/amstmp_geometry_kid0.963279566/GOStep134.rkf + *********************************************************** + SCF Error: norm([F,P])= 0.000000950882, max([F,P])= 0.000000100521 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :86...105 ( 1.00 -0.3472) ( 1.00 -0.3363) ( 1.00 -0.3206) ( 1.00 -0.2895) + ( 1.00 -0.2834) ( 1.00 -0.2809) ( 1.00 -0.2548) ( 1.00 -0.2311) + ( 1.00 -0.2302) ( 1.00 -0.2170) ( 0.00 -0.1706) ( 0.00 -0.1473) + ( 0.00 -0.0611) ( 0.00 -0.0356) ( 0.00 -0.0155) ( 0.00 0.0045) + ( 0.00 0.0173) ( 0.00 0.0197) ( 0.00 0.0283) ( 0.00 0.0417) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :85...104 ( 1.00 -0.3599) ( 1.00 -0.3471) ( 1.00 -0.3361) ( 1.00 -0.3204) + ( 1.00 -0.2865) ( 1.00 -0.2834) ( 1.00 -0.2776) ( 1.00 -0.2531) + ( 1.00 -0.2310) ( 1.00 -0.2302) ( 0.00 -0.1723) ( 0.00 -0.1678) + ( 0.00 -0.1227) ( 0.00 -0.0552) ( 0.00 -0.0351) ( 0.00 -0.0124) + ( 0.00 0.0049) ( 0.00 0.0180) ( 0.00 0.0213) ( 0.00 0.0286) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 2 + SDIIS (wt 0.000): 0.6966 0.3034 + A-DIIS (wt 1.000): 0.0000 1.0000 + DIIS coefficients: 0.0000 1.0000 + SCF Error: norm([F,P])= 0.000002100569, max([F,P])= 0.000000235792 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :86...96 ( 1.00 -0.3472) ( 1.00 -0.3363) ( 1.00 -0.3206) ( 1.00 -0.2895) + ( 1.00 -0.2834) ( 1.00 -0.2809) ( 1.00 -0.2548) ( 1.00 -0.2311) + ( 1.00 -0.2302) ( 1.00 -0.2170) ( 0.00 -0.1706) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :85...95 ( 1.00 -0.3599) ( 1.00 -0.3471) ( 1.00 -0.3361) ( 1.00 -0.3204) + ( 1.00 -0.2865) ( 1.00 -0.2834) ( 1.00 -0.2776) ( 1.00 -0.2531) + ( 1.00 -0.2310) ( 1.00 -0.2302) ( 0.00 -0.1723) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Using FIT density in Focky + SDIIS (wt 0.000): 0.3968 0.4794 0.1238 + A-DIIS (wt 1.000): 0.0000 0.9958 0.0042 + DIIS coefficients: 0.0000 0.9958 0.0042 + SCF Error: norm([F,P])= 0.000005319972, max([F,P])= 0.000000544242 + + + ***** SPIN 1 ***** + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + A + 86 1.000 -0.34715470166811E+00 -9.447 1.65E-08 + 87 1.000 -0.33628853952878E+00 -9.151 -9.07E-08 + 88 1.000 -0.32062529687324E+00 -8.725 -3.91E-08 + 89 1.000 -0.28950379557512E+00 -7.878 9.46E-09 + 90 1.000 -0.28341567830524E+00 -7.712 1.73E-08 + 91 1.000 -0.28086453087827E+00 -7.643 1.77E-08 + 92 1.000 -0.25479911297024E+00 -6.933 7.09E-08 + 93 1.000 -0.23106954246593E+00 -6.288 1.79E-08 + 94 1.000 -0.23020274018496E+00 -6.264 1.69E-08 + 95 1.000 -0.21700036570699E+00 -5.905 -3.78E-08 + 96 0.000 -0.17060022356495E+00 -4.642 + 97 0.000 -0.14729845982809E+00 -4.008 + 98 0.000 -0.61051196844862E-01 -1.661 + 99 0.000 -0.35605763841809E-01 -0.969 + 100 0.000 -0.15493754301810E-01 -0.422 + 101 0.000 0.45094151214182E-02 0.123 + 102 0.000 0.17275089803691E-01 0.470 + 103 0.000 0.19714325960897E-01 0.536 + 104 0.000 0.28277728393766E-01 0.769 + 105 0.000 0.41707671758628E-01 1.135 + + HOMO : 95 A -0.21700036570699E+00 + LUMO : 96 A -0.17060022356495E+00 + + + + ***** SPIN 2 ***** + + Scaled ZORA Orbital Energies, per Irrep and Spin: + ================================================= + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + A + 85 1.000 -0.35994954878869E+00 -9.795 1.05E-08 + 86 1.000 -0.34707341923550E+00 -9.444 1.65E-08 + 87 1.000 -0.33611632151164E+00 -9.146 -8.89E-08 + 88 1.000 -0.32039890227131E+00 -8.718 -3.83E-08 + 89 1.000 -0.28648893463975E+00 -7.796 1.53E-08 + 90 1.000 -0.28338670647228E+00 -7.711 1.73E-08 + 91 1.000 -0.27759933317689E+00 -7.554 2.07E-08 + 92 1.000 -0.25311244974107E+00 -6.888 7.13E-08 + 93 1.000 -0.23097104969099E+00 -6.285 1.80E-08 + 94 1.000 -0.23016220636444E+00 -6.263 1.69E-08 + 95 0.000 -0.17233518872673E+00 -4.689 + 96 0.000 -0.16775237005140E+00 -4.565 + 97 0.000 -0.12269748203492E+00 -3.339 + 98 0.000 -0.55229462082862E-01 -1.503 + 99 0.000 -0.35050517209176E-01 -0.954 + 100 0.000 -0.12368582688562E-01 -0.337 + 101 0.000 0.49326159427366E-02 0.134 + 102 0.000 0.17993394453502E-01 0.490 + 103 0.000 0.21271226975641E-01 0.579 + 104 0.000 0.28605336455316E-01 0.778 + + HOMO : 94 A -0.23016220636444E+00 + LUMO : 95 A -0.17233518872673E+00 + + + + Orbital Energies, both Spins + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + A 1 A 1.00 -0.12105247787674E+04 -32940.0552 + A 1 B 1.00 -0.12105247746366E+04 -32940.0551 + A 2 A 1.00 -0.12105246719917E+04 -32940.0523 + A 2 B 1.00 -0.12105246717946E+04 -32940.0523 + A 3 A 1.00 -0.18703541016209E+03 -5089.4925 + A 3 B 1.00 -0.18703540798017E+03 -5089.4924 + A 4 A 1.00 -0.18703530777195E+03 -5089.4897 + A 4 B 1.00 -0.18703530762300E+03 -5089.4897 + A 5 A 1.00 -0.16788987583533E+03 -4568.5160 + A 5 B 1.00 -0.16788987403010E+03 -4568.5159 + A 6 A 1.00 -0.16788979050062E+03 -4568.5136 + A 6 B 1.00 -0.16788978972285E+03 -4568.5136 + A 7 A 1.00 -0.16788693362185E+03 -4568.4359 + A 7 B 1.00 -0.16788692641257E+03 -4568.4357 + A 8 A 1.00 -0.16788690302198E+03 -4568.4351 + A 8 B 1.00 -0.16788690117606E+03 -4568.4350 + A 9 B 1.00 -0.16788681590534E+03 -4568.4327 + A 9 A 1.00 -0.16788681527120E+03 -4568.4327 + A 10 A 1.00 -0.16788679474984E+03 -4568.4321 + A 10 B 1.00 -0.16788679451742E+03 -4568.4321 + A 11 A 1.00 -0.37717565236081E+02 -1026.3472 + A 11 B 1.00 -0.37717562209358E+02 -1026.3471 + A 12 A 1.00 -0.37717375480079E+02 -1026.3420 + A 12 B 1.00 -0.37717374528602E+02 -1026.3420 + A 13 A 1.00 -0.31555016885468E+02 -858.6557 + A 13 B 1.00 -0.31555014431185E+02 -858.6556 + A 14 A 1.00 -0.31554969132083E+02 -858.6544 + A 14 B 1.00 -0.31554968133757E+02 -858.6544 + A 15 A 1.00 -0.31547412501974E+02 -858.4488 + A 15 B 1.00 -0.31547404258369E+02 -858.4485 + A 16 A 1.00 -0.31547316789149E+02 -858.4462 + A 16 B 1.00 -0.31547314534263E+02 -858.4461 + A 17 B 1.00 -0.31547261802175E+02 -858.4447 + A 17 A 1.00 -0.31547260505152E+02 -858.4446 + A 18 A 1.00 -0.31547220178729E+02 -858.4435 + A 18 B 1.00 -0.31547219295088E+02 -858.4435 + A 19 A 1.00 -0.24358348902264E+02 -662.8244 + A 19 B 1.00 -0.24358340366936E+02 -662.8242 + A 20 A 1.00 -0.24358024910483E+02 -662.8156 + A 20 B 1.00 -0.24358006539162E+02 -662.8151 + A 21 B 1.00 -0.24356941956709E+02 -662.7861 + A 21 A 1.00 -0.24356934339305E+02 -662.7859 + A 22 A 1.00 -0.22263019571048E+02 -605.8076 + A 22 B 1.00 -0.22263016474880E+02 -605.8075 + A 23 A 1.00 -0.22262954440864E+02 -605.8058 + A 23 B 1.00 -0.22262953712387E+02 -605.8058 + A 24 A 1.00 -0.22261349730502E+02 -605.7621 + A 24 B 1.00 -0.22261344298033E+02 -605.7620 + A 25 A 1.00 -0.22261287114840E+02 -605.7604 + A 25 B 1.00 -0.22261285658892E+02 -605.7604 + A 26 B 1.00 -0.22261250765685E+02 -605.7595 + A 26 A 1.00 -0.22261250531922E+02 -605.7594 + A 27 A 1.00 -0.22261223286061E+02 -605.7587 + A 27 B 1.00 -0.22261222135427E+02 -605.7587 + A 28 A 1.00 -0.22256195138138E+02 -605.6219 + A 29 A 1.00 -0.22256194722117E+02 -605.6219 + A 28 B 1.00 -0.22256189632351E+02 -605.6217 + A 29 B 1.00 -0.22256189283603E+02 -605.6217 + A 30 B 1.00 -0.22256062650258E+02 -605.6183 + A 31 B 1.00 -0.22256062460022E+02 -605.6183 + A 30 A 1.00 -0.22256062221345E+02 -605.6183 + A 31 A 1.00 -0.22256062146551E+02 -605.6183 + A 32 A 1.00 -0.18822051376628E+02 -512.1741 + A 32 B 1.00 -0.18820373814823E+02 -512.1284 + A 33 A 1.00 -0.14039751342556E+02 -382.0411 + A 33 B 1.00 -0.14039622905386E+02 -382.0376 + A 34 B 1.00 -0.10185054136193E+02 -277.1494 + A 34 A 1.00 -0.10185029377923E+02 -277.1488 + A 35 B 1.00 -0.10048002493015E+02 -273.4201 + A 35 A 1.00 -0.10047962772664E+02 -273.4190 + A 36 B 1.00 -0.10006753842167E+02 -272.2976 + A 36 A 1.00 -0.10005882376327E+02 -272.2739 + A 37 A 1.00 -0.99800101464262E+01 -271.5699 + A 38 A 1.00 -0.99797561200674E+01 -271.5630 + A 37 B 1.00 -0.99796733583667E+01 -271.5607 + A 38 B 1.00 -0.99777043662333E+01 -271.5072 + A 39 A 1.00 -0.99638344927631E+01 -271.1297 + A 39 B 1.00 -0.99525592901132E+01 -270.8229 + A 40 A 1.00 -0.66157697519992E+01 -180.0243 + A 40 B 1.00 -0.66157605638798E+01 -180.0240 + A 41 A 1.00 -0.66156612400065E+01 -180.0213 + A 41 B 1.00 -0.66156607641384E+01 -180.0213 + A 42 A 1.00 -0.46924420075600E+01 -127.6878 + A 42 B 1.00 -0.46924381828251E+01 -127.6877 + A 43 A 1.00 -0.46923290350751E+01 -127.6848 + A 43 B 1.00 -0.46923252506421E+01 -127.6847 + A 44 A 1.00 -0.46756376701223E+01 -127.2306 + A 44 B 1.00 -0.46756197723399E+01 -127.2301 + A 45 A 1.00 -0.46754424944324E+01 -127.2253 + A 45 B 1.00 -0.46754378902034E+01 -127.2251 + A 46 B 1.00 -0.46754282525954E+01 -127.2249 + A 46 A 1.00 -0.46754260486603E+01 -127.2248 + A 47 A 1.00 -0.46753343150275E+01 -127.2223 + A 47 B 1.00 -0.46753326606970E+01 -127.2223 + A 48 A 1.00 -0.18588363050072E+01 -50.5815 + A 48 B 1.00 -0.18588299539673E+01 -50.5813 + A 49 A 1.00 -0.18553394220600E+01 -50.4864 + A 49 B 1.00 -0.18553332944091E+01 -50.4862 + A 50 A 1.00 -0.18526924504752E+01 -50.4143 + A 50 B 1.00 -0.18526825385274E+01 -50.4141 + A 51 A 1.00 -0.18525810910782E+01 -50.4113 + A 51 B 1.00 -0.18525753467468E+01 -50.4111 + A 52 A 1.00 -0.18517385804462E+01 -50.3884 + A 52 B 1.00 -0.18517319049637E+01 -50.3882 + A 53 A 1.00 -0.18516383573507E+01 -50.3856 + A 53 B 1.00 -0.18516326231477E+01 -50.3855 + A 54 A 1.00 -0.18385376112929E+01 -50.0292 + A 55 A 1.00 -0.18385354050500E+01 -50.0291 + A 54 B 1.00 -0.18385209934082E+01 -50.0287 + A 55 B 1.00 -0.18385183738650E+01 -50.0286 + A 56 B 1.00 -0.18383310783257E+01 -50.0235 + A 56 A 1.00 -0.18383305331407E+01 -50.0235 + A 57 B 1.00 -0.18383276628210E+01 -50.0234 + A 57 A 1.00 -0.18383276507182E+01 -50.0234 + A 58 A 1.00 -0.12201777738354E+01 -33.2027 + A 58 B 1.00 -0.12201695633340E+01 -33.2025 + A 59 A 1.00 -0.11424812720695E+01 -31.0885 + A 59 B 1.00 -0.11424788286146E+01 -31.0884 + A 60 A 1.00 -0.11395849472992E+01 -31.0097 + A 60 B 1.00 -0.11395612600948E+01 -31.0090 + A 61 A 1.00 -0.98977821969737E+00 -26.9332 + A 61 B 1.00 -0.98718604050000E+00 -26.8627 + A 62 A 1.00 -0.84791124218051E+00 -23.0728 + A 62 B 1.00 -0.84766857954177E+00 -23.0662 + A 63 A 1.00 -0.77813528499534E+00 -21.1741 + A 63 B 1.00 -0.77639141805486E+00 -21.1267 + A 64 A 1.00 -0.69357776126629E+00 -18.8732 + A 64 B 1.00 -0.69301132642246E+00 -18.8578 + A 65 A 1.00 -0.68594879549865E+00 -18.6656 + A 65 B 1.00 -0.68591868861210E+00 -18.6648 + A 66 A 1.00 -0.65074493017053E+00 -17.7077 + A 66 B 1.00 -0.64399275868363E+00 -17.5239 + A 67 A 1.00 -0.64116569200423E+00 -17.4470 + A 67 B 1.00 -0.62030783208439E+00 -16.8794 + A 68 A 1.00 -0.61431658893068E+00 -16.7164 + A 68 B 1.00 -0.61426337663931E+00 -16.7150 + A 69 A 1.00 -0.57755331260780E+00 -15.7160 + A 69 B 1.00 -0.57672423765490E+00 -15.6935 + A 70 A 1.00 -0.55023464463105E+00 -14.9726 + A 70 B 1.00 -0.55017232528635E+00 -14.9710 + A 71 A 1.00 -0.54920332725205E+00 -14.9446 + A 71 B 1.00 -0.54912475359780E+00 -14.9424 + A 72 A 1.00 -0.50837525597503E+00 -13.8336 + A 72 B 1.00 -0.50795500878172E+00 -13.8222 + A 73 A 1.00 -0.49843983502225E+00 -13.5632 + A 73 B 1.00 -0.49756763436236E+00 -13.5395 + A 74 A 1.00 -0.43040544612159E+00 -11.7119 + A 74 B 1.00 -0.42973610656386E+00 -11.6937 + A 75 A 1.00 -0.42942812301502E+00 -11.6853 + A 75 B 1.00 -0.42888133398329E+00 -11.6705 + A 76 A 1.00 -0.42781875318906E+00 -11.6415 + A 76 B 1.00 -0.42727453625584E+00 -11.6267 + A 77 A 1.00 -0.41180918090254E+00 -11.2059 + A 77 B 1.00 -0.40902927509458E+00 -11.1303 + A 78 A 1.00 -0.40877214341017E+00 -11.1233 + A 78 B 1.00 -0.40673455019446E+00 -11.0678 + A 79 A 1.00 -0.40389550385127E+00 -10.9906 + A 80 A 1.00 -0.40268335804118E+00 -10.9576 + A 79 B 1.00 -0.39812253820817E+00 -10.8335 + A 80 B 1.00 -0.39638354653347E+00 -10.7861 + A 81 A 1.00 -0.39031906568784E+00 -10.6211 + A 81 B 1.00 -0.38963726530125E+00 -10.6026 + A 82 A 1.00 -0.38170919445457E+00 -10.3868 + A 82 B 1.00 -0.37933484341433E+00 -10.3222 + A 83 A 1.00 -0.37279426514406E+00 -10.1442 + A 83 B 1.00 -0.37251683469658E+00 -10.1367 + A 84 A 1.00 -0.36932449545932E+00 -10.0498 + A 84 B 1.00 -0.36882463338881E+00 -10.0362 + A 85 A 1.00 -0.36205077804095E+00 -9.8519 + A 85 B 1.00 -0.35994954878869E+00 -9.7947 + A 86 A 1.00 -0.34715470166811E+00 -9.4466 + A 86 B 1.00 -0.34707341923550E+00 -9.4443 + A 87 A 1.00 -0.33628853952878E+00 -9.1509 + A 87 B 1.00 -0.33611632151164E+00 -9.1462 + A 88 A 1.00 -0.32062529687324E+00 -8.7247 + A 88 B 1.00 -0.32039890227131E+00 -8.7185 + A 89 A 1.00 -0.28950379557512E+00 -7.8778 + A 89 B 1.00 -0.28648893463975E+00 -7.7958 + A 90 A 1.00 -0.28341567830524E+00 -7.7121 + A 90 B 1.00 -0.28338670647228E+00 -7.7113 + A 91 A 1.00 -0.28086453087827E+00 -7.6427 + A 91 B 1.00 -0.27759933317689E+00 -7.5539 + A 92 A 1.00 -0.25479911297024E+00 -6.9334 + A 92 B 1.00 -0.25311244974107E+00 -6.8875 + A 93 A 1.00 -0.23106954246593E+00 -6.2877 + A 93 B 1.00 -0.23097104969099E+00 -6.2850 + A 94 A 1.00 -0.23020274018496E+00 -6.2641 + A 94 B 1.00 -0.23016220636444E+00 -6.2630 + A 95 A 1.00 -0.21700036570699E+00 -5.9049 + A 95 B 0.00 -0.17233518872673E+00 -4.6895 + A 96 A 0.00 -0.17060022356495E+00 -4.6423 + A 96 B 0.00 -0.16775237005140E+00 -4.5648 + A 97 A 0.00 -0.14729845982809E+00 -4.0082 + A 97 B 0.00 -0.12269748203492E+00 -3.3388 + A 98 A 0.00 -0.61051196844862E-01 -1.6613 + 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0.74729457576067E+01 203.3492 + A 436 B 0.00 0.74808918284735E+01 203.5654 + A 437 A 0.00 0.75272260568559E+01 204.8262 + A 437 B 0.00 0.75376617784269E+01 205.1102 + A 438 A 0.00 0.75644363236394E+01 205.8388 + A 438 B 0.00 0.75660080825341E+01 205.8816 + A 439 A 0.00 0.76095808313333E+01 207.0672 + A 439 B 0.00 0.76148156702873E+01 207.2097 + A 440 A 0.00 0.76596750310764E+01 208.4304 + A 440 B 0.00 0.76624671263747E+01 208.5063 + A 441 A 0.00 0.76856483342648E+01 209.1371 + A 441 B 0.00 0.76860704472855E+01 209.1486 + A 442 A 0.00 0.77332405413344E+01 210.4322 + A 442 B 0.00 0.77334558762161E+01 210.4380 + A 443 A 0.00 0.78927949716021E+01 214.7739 + A 443 B 0.00 0.78953350975119E+01 214.8430 + A 444 A 0.00 0.79114854161848E+01 215.2825 + A 444 B 0.00 0.79246344143927E+01 215.6403 + A 445 A 0.00 0.79826189341949E+01 217.2181 + A 445 B 0.00 0.79849517338703E+01 217.2816 + A 446 A 0.00 0.80590277717498E+01 219.2973 + A 446 B 0.00 0.80609401872450E+01 219.3493 + A 447 A 0.00 0.85620293631442E+01 232.9847 + A 447 B 0.00 0.85642072123497E+01 233.0439 + A 448 A 0.00 0.93819115638693E+01 255.2948 + A 448 B 0.00 0.93820860184218E+01 255.2996 + A 449 A 0.00 0.97229994464398E+01 264.5763 + A 449 B 0.00 0.97234512406273E+01 264.5886 + A 450 A 0.00 0.99654549948871E+01 271.1738 + A 450 B 0.00 0.99667993105321E+01 271.2104 + A 451 A 0.00 0.11568017663742E+02 314.7818 + A 451 B 0.00 0.11568243947986E+02 314.7879 + A 452 A 0.00 0.15733359077885E+02 428.1265 + A 452 B 0.00 0.15737102670500E+02 428.2284 + A 453 A 0.00 0.27165598631323E+02 739.2136 + A 453 B 0.00 0.27165599737546E+02 739.2136 + A 454 A 0.00 0.27231140621743E+02 740.9970 + A 454 B 0.00 0.27231145209696E+02 740.9972 + A 455 A 0.00 0.27243192686273E+02 741.3250 + A 455 B 0.00 0.27243197786085E+02 741.3251 + A 456 A 0.00 0.27323596624168E+02 743.5129 + A 456 B 0.00 0.27323603097805E+02 743.5131 + A 457 A 0.00 0.27369876086086E+02 744.7722 + A 457 B 0.00 0.27369881208068E+02 744.7724 + A 458 A 0.00 0.27380223660106E+02 745.0538 + A 458 B 0.00 0.27380229823821E+02 745.0540 + A 459 A 0.00 0.27512910458178E+02 748.6644 + A 459 B 0.00 0.27512912570051E+02 748.6644 + A 460 A 0.00 0.27559738988965E+02 749.9387 + A 460 B 0.00 0.27559744717867E+02 749.9388 + A 461 A 0.00 0.27603776447328E+02 751.1370 + A 461 B 0.00 0.27603780000569E+02 751.1371 + A 462 A 0.00 0.27814743851609E+02 756.8777 + A 462 B 0.00 0.27814748448102E+02 756.8778 + A 463 A 0.00 0.31500632974550E+02 857.1758 + A 463 B 0.00 0.31500635777050E+02 857.1759 + A 464 A 0.00 0.31611742351421E+02 860.1993 + A 464 B 0.00 0.31611748994867E+02 860.1995 + A 465 A 0.00 0.31630731451503E+02 860.7160 + A 465 B 0.00 0.31630735917836E+02 860.7161 + A 466 A 0.00 0.31714142194837E+02 862.9857 + A 466 B 0.00 0.31714145738355E+02 862.9858 + A 467 A 0.00 0.31766647115090E+02 864.4144 + A 467 B 0.00 0.31766655302187E+02 864.4147 + A 468 A 0.00 0.32066717703594E+02 872.5798 + A 468 B 0.00 0.32066720156491E+02 872.5799 + A 469 A 0.00 0.44329343934618E+02 1206.2628 + A 469 B 0.00 0.44329352540177E+02 1206.2631 + A 470 A 0.00 0.44889341905708E+02 1221.5011 + A 470 B 0.00 0.44889348239563E+02 1221.5013 + A 471 A 0.00 0.52329181014899E+02 1423.9495 + A 471 B 0.00 0.52329209459529E+02 1423.9502 + A 472 A 0.00 0.52854367249865E+02 1438.2405 + A 472 B 0.00 0.52854746165298E+02 1438.2508 + A 473 A 0.00 0.53761491767527E+02 1462.9246 + A 473 B 0.00 0.53761527311062E+02 1462.9256 + A 474 A 0.00 0.54089096575124E+02 1471.8392 + A 474 B 0.00 0.54101098976856E+02 1472.1658 + A 475 A 0.00 0.55054451042241E+02 1498.1078 + A 475 B 0.00 0.55058878250833E+02 1498.2283 + A 476 A 0.00 0.56616982436202E+02 1540.6265 + A 476 B 0.00 0.56617676620990E+02 1540.6454 + A 477 A 0.00 0.58440232985763E+02 1590.2397 + A 477 B 0.00 0.58440462846685E+02 1590.2459 + A 478 A 0.00 0.58941928500507E+02 1603.8915 + A 478 B 0.00 0.58942260141904E+02 1603.9005 + A 479 A 0.00 0.60122982558466E+02 1636.0296 + A 479 B 0.00 0.60123785133280E+02 1636.0514 + A 480 A 0.00 0.70003237175597E+02 1904.8850 + A 480 B 0.00 0.70003414648305E+02 1904.8898 + A 481 A 0.00 0.12812145706706E+03 3486.3622 + A 481 B 0.00 0.12812323200765E+03 3486.4105 + A 482 A 0.00 0.14349866431510E+03 3904.7973 + A 482 B 0.00 0.14349866508525E+03 3904.7974 + A 483 A 0.00 0.14360802050924E+03 3907.7731 + A 483 B 0.00 0.14360802326896E+03 3907.7731 + A 484 A 0.00 0.14364100520276E+03 3908.6706 + A 484 B 0.00 0.14364100807976E+03 3908.6707 + A 485 A 0.00 0.14378501332788E+03 3912.5893 + A 485 B 0.00 0.14378501788601E+03 3912.5894 + A 486 A 0.00 0.14387556939149E+03 3915.0534 + A 486 B 0.00 0.14387557295157E+03 3915.0535 + A 487 A 0.00 0.14390437751159E+03 3915.8374 + A 487 B 0.00 0.14390438091318E+03 3915.8374 + A 488 A 0.00 0.14416050552446E+03 3922.8069 + A 488 B 0.00 0.14416050703891E+03 3922.8070 + A 489 A 0.00 0.14426088811809E+03 3925.5385 + A 489 B 0.00 0.14426089118877E+03 3925.5386 + A 490 A 0.00 0.14433986812357E+03 3927.6877 + A 490 B 0.00 0.14433987076324E+03 3927.6877 + A 491 A 0.00 0.14478255469826E+03 3939.7338 + A 491 B 0.00 0.14478255774148E+03 3939.7339 + A 492 A 0.00 0.29840736820136E+03 8120.0776 + A 492 B 0.00 0.29840736980335E+03 8120.0777 + A 493 A 0.00 0.29863255860118E+03 8126.2054 + A 493 B 0.00 0.29863256165624E+03 8126.2055 + A 494 A 0.00 0.29867763362048E+03 8127.4319 + A 494 B 0.00 0.29867763618410E+03 8127.4320 + A 495 A 0.00 0.29887578293062E+03 8132.8239 + A 495 B 0.00 0.29887578510632E+03 8132.8239 + A 496 A 0.00 0.29895019718384E+03 8134.8488 + A 496 B 0.00 0.29895020273904E+03 8134.8489 + A 497 A 0.00 0.29954194067126E+03 8150.9509 + A 497 B 0.00 0.29954194224337E+03 8150.9510 + A 498 A 0.00 0.77705782494052E+03 21144.8193 + A 498 B 0.00 0.77705782773093E+03 21144.8193 + A 499 A 0.00 0.77829487728433E+03 21178.4812 + A 499 B 0.00 0.77829488038808E+03 21178.4813 + A 500 A 0.00 0.30294204718320E+04 82434.7253 + A 500 B 0.00 0.30294204727604E+04 82434.7254 + A 501 A 0.00 0.30298350280793E+04 82446.0060 + A 501 B 0.00 0.30298350296461E+04 82446.0060 + A 502 A 0.00 0.30299198786362E+04 82448.3149 + A 502 B 0.00 0.30299198800408E+04 82448.3149 + A 503 A 0.00 0.30302957114817E+04 82458.5418 + A 503 B 0.00 0.30302957127031E+04 82458.5419 + A 504 A 0.00 0.30304212186271E+04 82461.9571 + A 504 B 0.00 0.30304212217570E+04 82461.9571 + A 505 A 0.00 0.30315182320665E+04 82491.8083 + A 505 B 0.00 0.30315182330185E+04 82491.8083 + A 506 A 0.00 0.50735950475206E+04 138059.5458 + A 506 B 0.00 0.50735950487674E+04 138059.5458 + A 507 A 0.00 0.50754587389862E+04 138110.2594 + A 507 B 0.00 0.50754587403546E+04 138110.2594 + A 508 A 0.00 0.23468838106021E+05 638619.5781 + A 508 B 0.00 0.23468838106323E+05 638619.5781 + A 509 A 0.00 0.23470355169225E+05 638660.8594 + A 509 B 0.00 0.23470355169514E+05 638660.8595 + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + Fit test: (difference of exact and fit density, squared integrated, result summed over spins) + Sum-of-Fragments: 0.00000008729776 + Orthogonalized Fragments: 0.00002246069423 + SCF: 0.00001475831914 + + + + ========================== + Electron Density at Nuclei + ========================== + + The electron density is calculated at points on a small sphere around the center of a nucleus. + The printed electron density is the average electron density on these points. + The radius of the sphere is the printed approximate finite nuclear radius. + Note: ZORA-4 density is used, which includes small component density + + Atom Nuclear Radius (Angstrom) Electron Density (a.u.) + ---- ------------------------- ----------------------- + 1) C 0.0000320678 127.12059 + 2) C 0.0000320678 127.16188 + 3) C 0.0000320678 127.21963 + 4) C 0.0000320678 127.08114 + 5) F 0.0000361580 450.81935 + 6) F 0.0000361580 450.83033 + 7) F 0.0000361580 450.82286 + 8) C 0.0000320678 127.40973 + 9) N 0.0000333706 206.94664 + 10) H 0.0000181514 0.50304 + 11) H 0.0000181514 0.50412 + 12) O 0.0000345546 314.12107 + 13) I 0.0000616085 191135.21272 + 14) I 0.0000616085 191135.31364 + 15) H 0.0000181514 0.50393 + 16) C 0.0000320678 127.18098 + 17) H 0.0000181514 0.50504 + 18) H 0.0000181514 0.50479 + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.1581 -0.0575 A: 1.5441 1.3129 0.0326 0.0025 + B: 1.5455 1.3734 0.0285 0.0023 + 2 C 0.1717 0.1648 A: 1.5522 1.4155 0.0267 0.0022 + B: 1.5424 1.2593 0.0275 0.0025 + 3 C 0.3860 0.0020 A: 1.5291 1.2103 0.0645 0.0042 + B: 1.5310 1.2100 0.0609 0.0041 + 4 C 1.1569 -0.0014 A: 1.4074 0.9116 0.0944 0.0075 + B: 1.4078 0.9125 0.0944 0.0075 + 5 F -0.3831 -0.0002 A: 1.9803 2.6903 0.0185 0.0024 + B: 1.9803 2.6904 0.0185 0.0024 + 6 F -0.4013 0.0009 A: 1.9787 2.7021 0.0181 0.0022 + B: 1.9782 2.7017 0.0181 0.0022 + 7 F -0.4153 0.0004 A: 1.9813 2.7068 0.0175 0.0022 + B: 1.9812 2.7066 0.0175 0.0022 + 8 C 0.1037 0.0009 A: 1.5334 1.3779 0.0327 0.0046 + B: 1.5335 1.3769 0.0327 0.0046 + 9 N -0.2425 0.0061 A: 1.8650 1.7289 0.0282 0.0022 + B: 1.8648 1.7230 0.0281 0.0022 + 10 H -0.1087 0.0010 A: 0.5116 0.0403 0.0030 0.0000 + B: 0.5109 0.0400 0.0029 0.0000 + 11 H -0.1191 -0.0061 A: 0.5177 0.0360 0.0029 0.0000 + B: 0.5263 0.0337 0.0026 0.0000 + 12 O -0.4551 0.0678 A: 1.9166 2.3141 0.0277 0.0030 + B: 1.9154 2.2468 0.0283 0.0031 + 13 I 0.0155 0.0031 A: 4.9855 11.4685 10.0322 0.0075 + B: 4.9856 11.4657 10.0320 0.0074 + 14 I 0.0169 -0.0002 A: 4.9861 11.4651 10.0327 0.0075 + B: 4.9860 11.4654 10.0326 0.0075 + 15 H -0.1450 -0.0131 A: 0.5121 0.0504 0.0035 0.0000 + B: 0.5447 0.0322 0.0022 0.0000 + 16 C 0.5306 0.8641 A: 1.5319 1.6266 0.0079 0.0003 + B: 1.4706 0.8197 0.0112 0.0012 + 17 H -0.1384 -0.0159 A: 0.5085 0.0493 0.0035 0.0000 + B: 0.5422 0.0328 0.0022 0.0000 + 18 H -0.1310 -0.0168 A: 0.5039 0.0497 0.0035 0.0000 + B: 0.5388 0.0329 0.0022 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 0.2537 0.7398 0.1318 0.4346 -0.0157 0.0043 -0.0673 -0.0161 0.3571 0.4018 + 0.3622 0.0880 0.0966 0.0863 0.0037 0.0066 0.0055 0.0047 0.0067 0.0054 + -0.0002 -0.0003 0.0004 0.0002 0.0005 0.0008 0.0003 0.0002 0.0005 0.0001 + B: 0.2537 0.7395 0.1320 0.4357 -0.0154 0.0041 -0.0635 -0.0098 0.3794 0.4055 + 0.3767 0.0932 0.0975 0.0902 0.0023 0.0063 0.0046 0.0040 0.0067 0.0047 + -0.0000 -0.0002 0.0003 0.0001 0.0004 0.0006 0.0002 0.0001 0.0005 0.0003 + 2 C 0.2538 0.7393 0.1375 0.4371 -0.0155 -0.0095 -0.0339 -0.0032 0.3877 0.3978 + 0.3873 0.0960 0.0989 0.0944 0.0033 0.0058 0.0048 0.0030 0.0058 0.0039 + 0.0000 0.0001 0.0002 0.0003 0.0004 0.0004 -0.0002 0.0001 0.0005 0.0004 + B: 0.2535 0.7398 0.1338 0.4304 -0.0151 -0.0196 -0.0426 -0.0182 0.3457 0.3867 + 0.3435 0.0852 0.0955 0.0831 0.0031 0.0057 0.0051 0.0040 0.0059 0.0036 + -0.0001 -0.0000 0.0005 0.0003 0.0005 0.0006 0.0001 0.0003 0.0004 -0.0000 + 3 C 0.2533 0.7404 0.1198 0.4324 -0.0169 -0.0005 -0.0743 -0.0163 0.3123 0.3922 + 0.3288 0.0870 0.0897 0.0913 0.0054 0.0162 0.0089 0.0099 0.0126 0.0114 + -0.0007 -0.0000 0.0008 0.0006 0.0007 0.0013 0.0008 0.0004 0.0002 0.0001 + B: 0.2534 0.7404 0.1211 0.4330 -0.0169 0.0008 -0.0720 -0.0166 0.3095 0.3920 + 0.3279 0.0869 0.0899 0.0915 0.0043 0.0157 0.0087 0.0099 0.0125 0.0097 + -0.0006 -0.0001 0.0008 0.0005 0.0007 0.0013 0.0007 0.0005 0.0002 0.0000 + 4 C 0.2531 0.7420 -0.0229 0.4555 -0.0204 -0.0797 -0.0824 -0.0769 0.2780 0.3632 + 0.2583 0.0790 0.0952 0.0769 0.0118 0.0175 0.0193 0.0167 0.0169 0.0122 + 0.0011 0.0004 0.0004 0.0003 0.0010 0.0006 0.0007 0.0014 0.0009 0.0006 + B: 0.2532 0.7420 -0.0227 0.4558 -0.0204 -0.0800 -0.0821 -0.0764 0.2781 0.3635 + 0.2583 0.0790 0.0953 0.0769 0.0118 0.0175 0.0193 0.0167 0.0169 0.0122 + 0.0011 0.0004 0.0004 0.0003 0.0010 0.0006 0.0007 0.0014 0.0009 0.0006 + 8 C 0.2533 0.7391 0.1318 0.4236 -0.0143 0.0383 0.0183 0.0168 0.3349 0.3410 + 0.3421 0.0827 0.1012 0.1027 -0.0071 0.0053 0.0062 0.0105 0.0065 0.0113 + -0.0028 -0.0017 -0.0018 0.0017 0.0009 0.0017 0.0012 0.0017 0.0019 0.0016 + B: 0.2532 0.7391 0.1331 0.4223 -0.0142 0.0394 0.0182 0.0161 0.3348 0.3404 + 0.3419 0.0826 0.1011 0.1024 -0.0069 0.0055 0.0059 0.0102 0.0065 0.0115 + -0.0027 -0.0016 -0.0018 0.0017 0.0009 0.0017 0.0012 0.0017 0.0019 0.0016 + 16 C 0.2534 0.7403 0.0816 0.4775 -0.0208 0.0865 -0.0754 -0.0212 0.4618 0.4103 + 0.4246 0.1203 0.1083 0.1114 0.0011 0.0009 0.0012 0.0012 0.0028 0.0007 + 0.0006 0.0002 0.0009 -0.0005 -0.0000 0.0000 -0.0003 -0.0002 0.0002 -0.0005 + B: 0.2518 0.7437 0.0503 0.4444 -0.0195 -0.0264 -0.0928 -0.0743 0.1356 0.3660 + 0.2971 0.0351 0.0995 0.0799 -0.0067 0.0010 0.0029 0.0082 0.0032 0.0027 + -0.0016 -0.0016 0.0001 0.0005 0.0001 0.0016 0.0017 0.0008 0.0001 -0.0006 + 5 F 0.2960 0.6919 0.5476 0.4404 0.0043 0.1951 0.1886 0.1861 0.4952 0.4821 + 0.4789 0.2300 0.2185 0.2158 0.0001 0.0036 0.0040 0.0024 0.0051 0.0034 + -0.0017 -0.0005 -0.0005 0.0009 0.0005 0.0014 -0.0001 0.0006 0.0012 0.0006 + B: 0.2960 0.6919 0.5477 0.4404 0.0044 0.1951 0.1886 0.1861 0.4952 0.4821 + 0.4789 0.2300 0.2185 0.2158 0.0001 0.0036 0.0040 0.0024 0.0051 0.0034 + -0.0017 -0.0005 -0.0005 0.0009 0.0005 0.0014 -0.0001 0.0006 0.0012 0.0006 + 6 F 0.2959 0.6919 0.5475 0.4402 0.0031 0.2055 0.1976 0.1677 0.5101 0.4936 + 0.4430 0.2526 0.2384 0.1936 -0.0034 0.0013 0.0033 -0.0002 0.0058 0.0114 + -0.0039 -0.0019 -0.0039 0.0001 0.0002 0.0041 -0.0018 -0.0018 0.0044 0.0066 + B: 0.2959 0.6919 0.5475 0.4402 0.0026 0.2054 0.1975 0.1677 0.5099 0.4933 + 0.4430 0.2526 0.2385 0.1936 -0.0034 0.0013 0.0033 -0.0003 0.0058 0.0114 + -0.0039 -0.0019 -0.0039 0.0001 0.0002 0.0041 -0.0018 -0.0018 0.0044 0.0066 + 7 F 0.2959 0.6920 0.5477 0.4408 0.0049 0.1620 0.2069 0.2022 0.4310 0.5098 + 0.5028 0.1860 0.2565 0.2497 0.0140 0.0041 0.0044 -0.0034 0.0008 -0.0024 + 0.0085 0.0050 0.0052 -0.0042 0.0001 -0.0034 -0.0036 -0.0015 -0.0008 -0.0031 + B: 0.2959 0.6920 0.5477 0.4408 0.0048 0.1619 0.2069 0.2022 0.4308 0.5097 + 0.5027 0.1860 0.2565 0.2498 0.0140 0.0041 0.0044 -0.0034 0.0008 -0.0024 + 0.0085 0.0050 0.0052 -0.0042 0.0001 -0.0034 -0.0036 -0.0014 -0.0009 -0.0031 + 9 N 0.2738 0.7152 -0.0119 0.5101 0.3779 0.0777 0.0921 0.0935 0.3447 0.3822 + 0.3859 0.1212 0.1168 0.1148 -0.0007 0.0046 0.0050 0.0062 0.0063 0.0068 + -0.0022 -0.0014 -0.0015 0.0012 0.0004 0.0014 0.0009 0.0009 0.0012 0.0013 + B: 0.2738 0.7152 -0.0119 0.5098 0.3779 0.0772 0.0920 0.0931 0.3425 0.3819 + 0.3842 0.1207 0.1164 0.1150 -0.0008 0.0046 0.0050 0.0062 0.0063 0.0068 + -0.0022 -0.0014 -0.0015 0.0011 0.0004 0.0014 0.0009 0.0009 0.0012 0.0013 + 10 H 0.0364 0.3123 0.1629 0.0128 0.0173 0.0102 -0.0010 0.0008 0.0002 0.0051 + 0.0008 -0.0029 + B: 0.0405 0.3079 0.1624 0.0118 0.0181 0.0101 -0.0010 0.0008 0.0002 0.0050 + 0.0008 -0.0029 + 11 H 0.0386 0.3150 0.1641 0.0113 0.0154 0.0092 -0.0007 0.0008 0.0003 0.0050 + 0.0007 -0.0031 + B: 0.0389 0.3236 0.1637 0.0103 0.0153 0.0081 -0.0008 0.0007 0.0003 0.0050 + 0.0006 -0.0031 + 15 H 0.0528 0.2957 0.1635 0.0188 0.0125 0.0191 0.0012 0.0004 0.0007 -0.0036 + 0.0008 0.0040 + B: 0.0512 0.3288 0.1646 0.0075 0.0121 0.0126 0.0005 0.0004 0.0006 -0.0032 + 0.0007 0.0032 + 17 H 0.0477 0.2967 0.1641 0.0190 0.0163 0.0140 -0.0014 0.0010 0.0002 0.0053 + 0.0010 -0.0026 + B: 0.0483 0.3281 0.1658 0.0064 0.0158 0.0106 -0.0021 0.0003 0.0002 0.0054 + 0.0007 -0.0024 + 18 H 0.0364 0.3041 0.1634 0.0178 0.0165 0.0154 -0.0028 0.0008 0.0005 0.0031 + 0.0007 0.0012 + B: 0.0412 0.3323 0.1653 0.0058 0.0150 0.0121 -0.0031 0.0002 0.0002 0.0030 + 0.0007 0.0011 + 12 O 0.3569 0.6034 0.0255 0.5210 0.4098 0.1288 0.1647 0.1348 0.4044 0.4723 + 0.4172 0.1632 0.2546 0.1742 0.0085 0.0039 0.0070 -0.0029 0.0043 0.0069 + 0.0026 0.0027 0.0021 -0.0031 0.0005 0.0015 -0.0045 -0.0030 0.0023 0.0018 + B: 0.3561 0.6044 0.0254 0.5186 0.4109 0.1212 0.1627 0.1296 0.3845 0.4663 + 0.4031 0.1558 0.2541 0.1694 0.0085 0.0039 0.0070 -0.0026 0.0044 0.0071 + 0.0024 0.0026 0.0021 -0.0029 0.0006 0.0016 -0.0043 -0.0029 0.0022 0.0018 + 13 I 0.0039 0.1016 0.9306 -0.0819 1.0428 0.8026 -0.0461 0.7555 0.4956 0.3986 + 0.5221 0.0601 0.0029 0.0029 0.0029 0.2015 0.2015 0.2014 0.7873 0.7873 + 0.7874 0.6673 0.6674 0.6670 0.3270 0.3270 0.3276 0.6687 0.6690 0.6643 + 0.3612 0.3611 0.3630 0.3607 0.3644 0.3094 0.4316 0.4360 0.3716 0.0549 + 0.0573 0.0371 0.0702 0.1054 0.1054 0.0703 0.1054 0.0702 0.4018 0.6024 + 0.6024 0.4013 0.6024 0.4016 0.2005 0.3013 0.3014 0.2013 0.3013 0.2008 + 0.2592 0.3887 0.3884 0.2590 0.3884 0.2588 0.3397 0.5091 0.5091 0.3398 + 0.5091 0.3387 0.0613 0.0936 0.0943 0.0608 0.0942 0.0653 0.0032 0.0042 + 0.0067 0.0026 0.0058 0.0069 -0.0020 0.0002 -0.0004 -0.0007 0.0017 0.0044 + -0.0028 -0.0014 0.0044 0.0042 + B: 0.0039 0.1016 0.9306 -0.0819 1.0428 0.8026 -0.0461 0.7555 0.4956 0.3987 + 0.5220 0.0602 0.0029 0.0029 0.0029 0.2015 0.2015 0.2014 0.7873 0.7873 + 0.7874 0.6673 0.6674 0.6670 0.3270 0.3270 0.3276 0.6686 0.6690 0.6642 + 0.3613 0.3611 0.3631 0.3601 0.3644 0.3084 0.4315 0.4360 0.3707 0.0552 + 0.0573 0.0366 0.0702 0.1054 0.1054 0.0703 0.1054 0.0702 0.4018 0.6024 + 0.6024 0.4013 0.6024 0.4016 0.2005 0.3013 0.3014 0.2013 0.3013 0.2008 + 0.2592 0.3887 0.3884 0.2590 0.3884 0.2588 0.3398 0.5091 0.5091 0.3398 + 0.5091 0.3387 0.0613 0.0936 0.0942 0.0608 0.0942 0.0653 0.0031 0.0042 + 0.0065 0.0027 0.0057 0.0069 -0.0019 0.0002 -0.0004 -0.0007 0.0017 0.0044 + -0.0028 -0.0014 0.0043 0.0041 + 14 I 0.0039 0.1016 0.9306 -0.0819 1.0428 0.8029 -0.0468 0.7560 0.4956 0.3992 + 0.5217 0.0606 0.0029 0.0029 0.0029 0.2015 0.2015 0.2014 0.7873 0.7873 + 0.7874 0.6673 0.6674 0.6670 0.3270 0.3270 0.3275 0.6684 0.6688 0.6646 + 0.3614 0.3611 0.3629 0.3571 0.3623 0.3141 0.4282 0.4335 0.3749 0.0520 + 0.0565 0.0412 0.0703 0.1054 0.1054 0.0703 0.1054 0.0702 0.4016 0.6024 + 0.6024 0.4013 0.6024 0.4018 0.2008 0.3013 0.3014 0.2013 0.3013 0.2005 + 0.2591 0.3887 0.3884 0.2589 0.3884 0.2590 0.3396 0.5091 0.5091 0.3397 + 0.5091 0.3389 0.0616 0.0936 0.0942 0.0610 0.0942 0.0647 0.0031 0.0043 + 0.0066 0.0026 0.0059 0.0073 -0.0020 0.0001 -0.0008 -0.0006 0.0017 0.0045 + -0.0029 -0.0014 0.0045 0.0044 + B: 0.0039 0.1016 0.9306 -0.0819 1.0428 0.8029 -0.0467 0.7559 0.4956 0.3991 + 0.5217 0.0606 0.0029 0.0029 0.0029 0.2015 0.2015 0.2014 0.7873 0.7873 + 0.7874 0.6673 0.6674 0.6670 0.3270 0.3270 0.3275 0.6685 0.6688 0.6645 + 0.3613 0.3611 0.3629 0.3577 0.3623 0.3135 0.4287 0.4336 0.3745 0.0520 + 0.0566 0.0413 0.0703 0.1054 0.1054 0.0703 0.1054 0.0702 0.4016 0.6024 + 0.6024 0.4013 0.6024 0.4018 0.2008 0.3013 0.3014 0.2013 0.3013 0.2005 + 0.2591 0.3887 0.3884 0.2589 0.3884 0.2590 0.3396 0.5091 0.5091 0.3397 + 0.5091 0.3390 0.0617 0.0936 0.0942 0.0610 0.0942 0.0647 0.0031 0.0043 + 0.0066 0.0026 0.0059 0.0073 -0.0020 0.0001 -0.0007 -0.0006 0.0017 0.0044 + -0.0029 -0.0014 0.0045 0.0044 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.1581 0.1717 0.3860 1.1569 -0.3831 -0.4013 -0.4153 0.1037 -0.2425 -0.1087 + -0.1191 -0.4551 0.0155 0.0169 -0.1450 0.5306 -0.1384 -0.1310 + Net Total: -0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + + ***** SPIN 1 ***** + + 1 : 2.2143 + 2 : 0.2695 2.4306 + 3 : -0.0068 0.2300 2.1862 + 4 : 0.0020 -0.0419 0.2081 1.9215 + 5 : -0.0003 0.0007 -0.0111 0.1264 4.6431 + 6 : -0.0016 0.0012 -0.0160 0.1175 -0.0307 4.6657 + 7 : -0.0000 -0.0001 -0.0172 0.1121 -0.0317 -0.0317 4.6810 + 8 : 0.1989 -0.0121 0.0002 -0.0008 -0.0001 -0.0001 -0.0001 2.3499 + 9 : -0.0022 -0.0039 -0.0003 0.0001 0.0000 -0.0000 -0.0000 0.4560 3.1834 + 10 : 0.2052 -0.0349 -0.0094 0.0032 -0.0008 -0.0043 -0.0027 -0.0267 -0.0010 0.4454 + 11 : -0.0301 0.2097 -0.0192 -0.0020 -0.0009 0.0001 0.0001 -0.0081 0.0003 0.0012 + 0.4137 + 12 : 0.0005 -0.0257 0.2616 -0.0243 -0.0025 0.0011 0.0000 0.0000 0.0000 0.0003 + -0.0040 4.0561 + 13 : -0.0015 0.0004 0.0036 0.0003 -0.0007 -0.0013 0.0002 0.0001 0.0002 0.0007 + -0.0008 -0.0027 26.4117 + 14 : 0.0020 -0.0013 -0.0008 -0.0002 0.0000 0.0000 -0.0001 0.0013 -0.0032 -0.0009 + -0.0010 0.0003 0.0837 26.4112 + 15 : 0.0021 0.0011 0.0001 0.0000 0.0000 -0.0001 0.0010 -0.0011 -0.0013 -0.0036 + -0.0001 -0.0000 0.0000 0.0001 0.4394 + 16 : 0.0437 -0.0222 -0.0015 -0.0014 -0.0002 0.0008 0.0002 -0.0072 -0.0040 -0.0154 + -0.0022 0.0006 -0.0001 0.0003 0.2122 2.5409 + 17 : -0.0027 -0.0027 -0.0004 0.0000 -0.0000 0.0001 0.0006 -0.0015 -0.0002 -0.0000 + 0.0002 0.0002 0.0000 0.0000 -0.0384 0.2145 0.4353 + 18 : -0.0007 -0.0019 0.0009 0.0003 0.0000 0.0003 -0.0037 -0.0001 0.0006 -0.0015 + -0.0002 0.0001 -0.0001 0.0001 -0.0454 0.2079 -0.0436 0.4441 + + ***** SPIN 2 ***** + + 1 : 2.2829 + 2 : 0.2844 2.2400 + 3 : -0.0057 0.2112 2.1847 + 4 : 0.0019 -0.0414 0.2075 1.9234 + 5 : -0.0003 0.0008 -0.0112 0.1262 4.6434 + 6 : -0.0017 0.0010 -0.0161 0.1176 -0.0306 4.6650 + 7 : 0.0000 0.0000 -0.0171 0.1120 -0.0316 -0.0318 4.6807 + 8 : 0.1998 -0.0130 0.0002 -0.0008 -0.0001 -0.0001 -0.0001 2.3451 + 9 : -0.0030 -0.0050 -0.0003 0.0001 0.0000 -0.0000 -0.0000 0.4552 3.1762 + 10 : 0.2066 -0.0351 -0.0095 0.0026 -0.0009 -0.0036 -0.0026 -0.0285 -0.0010 0.4306 + 11 : -0.0301 0.2042 -0.0189 -0.0021 -0.0010 0.0001 0.0001 -0.0084 0.0003 0.0011 + 0.4242 + 12 : -0.0001 -0.0176 0.2762 -0.0246 -0.0025 0.0011 -0.0001 0.0000 0.0000 0.0003 + -0.0038 3.9683 + 13 : -0.0017 0.0024 0.0043 0.0003 -0.0007 -0.0011 0.0003 0.0001 0.0002 0.0005 + -0.0009 -0.0038 26.4074 + 14 : 0.0011 -0.0004 -0.0005 -0.0002 0.0000 0.0001 -0.0001 0.0011 -0.0030 -0.0009 + -0.0010 0.0002 0.0835 26.4113 + 15 : 0.0031 0.0002 0.0001 -0.0000 0.0000 -0.0001 0.0009 -0.0011 -0.0015 -0.0034 + -0.0002 -0.0000 0.0000 0.0000 0.4765 + 16 : 0.0168 0.0034 0.0005 -0.0005 0.0000 -0.0000 0.0002 -0.0003 -0.0005 -0.0008 + -0.0010 -0.0002 0.0000 0.0003 0.1925 1.7104 + 17 : -0.0031 -0.0018 -0.0002 0.0000 -0.0000 0.0001 0.0007 -0.0012 -0.0001 -0.0007 + 0.0002 0.0001 0.0000 0.0000 -0.0404 0.1940 0.4755 + 18 : -0.0012 -0.0016 0.0010 0.0004 0.0000 0.0003 -0.0041 -0.0001 0.0006 -0.0008 + -0.0002 0.0000 -0.0000 0.0001 -0.0475 0.1877 -0.0459 0.4852 + + + + ================================================= + H I R S H F E L D C H A R G E A N A L Y S I S + ================================================= + + For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) + (nuclear charges are included, electrons are counted negative) + + The fragments and their ordering are defined in the early G E O M E T R Y output section. + If you use single-atom fragments, this usually implies that all atoms of the same + chemical type are grouped together. This may not be the order in which you listed them + in the input file! + + 1 C -0.0007 + 2 C -0.0338 + 3 C 0.1093 + 4 C 0.2487 + 5 C 0.0741 + 6 C -0.0599 + 7 F -0.0786 + 8 F -0.0898 + 9 F -0.0890 + 10 N -0.1997 + 11 H 0.0555 + 12 H 0.0599 + 13 H 0.0506 + 14 H 0.0496 + 15 H 0.0404 + 16 O -0.2086 + 17 I 0.0337 + 18 I 0.0382 + + Sum of these charges (accuracy NumInt/Tails) = -0.00001220 + + + + ============================= + V O R O N O I C H A R G E S + ============================= + + For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, + i.e. the region of space that is closer to that atom than to any other atom. + (cf. Wigner-Seitz cells in crystals) + + Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated + separately to give the numbers of electrons (negative charge) in these regions. + The net total charge in the cell (including the nuclear charge) is also given. + + Values are provided for + a) the Initial (sum-of-fragments) density + b) the Orthogonalized-Fragments density + c) the SCF density + d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell + + + Atom Initial OrthFrag SCF + Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD + ----- ------------------------ ------------------------ ------------------------ ----- + 1 C -2.119 -3.287 0.594 -2.250 -3.355 0.396 -2.139 -3.291 0.570 -0.024 + 2 C -2.118 -3.329 0.553 -2.243 -3.371 0.386 -2.141 -3.359 0.501 -0.052 + 3 C -2.119 -3.693 0.188 -2.234 -3.614 0.152 -2.134 -3.568 0.298 0.110 + 4 C -2.115 -3.316 0.568 -2.221 -3.315 0.464 -2.115 -3.078 0.807 0.238 + 5 F -4.360 -4.847 -0.207 -4.576 -4.596 -0.172 -4.392 -4.888 -0.280 -0.073 + 6 F -4.359 -4.879 -0.238 -4.567 -4.619 -0.186 -4.391 -4.936 -0.327 -0.088 + 7 F -4.359 -4.845 -0.204 -4.565 -4.593 -0.158 -4.390 -4.904 -0.294 -0.090 + 8 C -2.122 -3.810 0.068 -2.226 -3.653 0.122 -2.148 -3.737 0.115 0.047 + 9 N -2.549 -4.521 -0.070 -2.704 -4.413 -0.117 -2.570 -4.688 -0.258 -0.188 + 10 H -0.093 -1.489 -0.582 -0.121 -1.293 -0.415 -0.132 -1.358 -0.490 0.092 + 11 H -0.092 -1.515 -0.607 -0.117 -1.323 -0.441 -0.132 -1.376 -0.508 0.099 + 12 O -3.213 -4.950 -0.163 -3.423 -4.726 -0.149 -3.242 -5.135 -0.377 -0.215 + 13 I -45.260 -7.656 0.083 -45.288 -7.637 0.076 -45.256 -7.644 0.100 0.017 + 14 I -45.260 -7.674 0.066 -45.288 -7.650 0.062 -45.256 -7.659 0.084 0.018 + 15 H -0.092 -1.428 -0.520 -0.118 -1.265 -0.383 -0.132 -1.343 -0.476 0.044 + 16 C -2.114 -2.393 1.494 -2.205 -2.685 1.110 -2.136 -2.379 1.485 -0.008 + 17 H -0.092 -1.432 -0.524 -0.118 -1.264 -0.381 -0.132 -1.345 -0.478 0.047 + 18 H -0.092 -1.407 -0.499 -0.119 -1.247 -0.366 -0.132 -1.341 -0.473 0.026 + --------------------------------------------------------------------------------------------------- + Total NetCharge: -0.000 0.000 -0.000 -0.000 + (accuracy NumInt/Tails) + + Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very + well. This is caused by the fact that chemically different atoms are not treated in accordance with + their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) + However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication + of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. + + Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration + scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. + + + + ================================================================= + M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S + ================================================================= + + This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, + and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. + This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. + + Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. + This is generally useful and necessary only for small symmetrical molecules, when there are not + enough degrees of freedom to reconstruct the multipoles. + + Since the atomic multipoles are reconstructed up to level X, + the molecular multipoles are represented also up to level X. + The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. + + See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. + + ------------------------------------------------------------------------ + Atomic electronic multipole moments from SCF equations (a.u.) for spin A + ------------------------------------------------------------------------ + + atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + -------------------------------------------------------------------------------------------------------------------- + 1 C 0.072120 0.029750 0.016272 -0.012142 -0.132235 0.088040 -0.220456 0.188232 0.097232 -0.055998 + 2 C -0.029672 0.029207 -0.039924 0.049697 -0.104665 0.125973 -0.299979 0.196944 0.111456 -0.092279 + 3 C 0.103251 0.011309 0.005234 0.060741 -0.085088 0.057510 -0.153621 0.126862 0.049609 -0.041774 + 4 C 0.300574 0.043931 0.096038 0.013553 -0.002445 -0.017872 -0.023633 -0.025707 -0.007859 0.028152 + 5 F -0.108368 0.044042 -0.027391 -0.038531 -0.047621 -0.089927 -0.097667 0.006966 0.104015 0.040655 + 6 F -0.147545 0.069299 0.009908 0.103913 -0.236727 -0.053237 -0.087003 0.022066 -0.131156 0.214661 + 7 F -0.130661 -0.061582 0.027225 -0.011889 0.238989 -0.021927 0.071627 -0.152857 -0.005023 -0.086132 + 8 C 0.025503 0.032818 0.012864 0.051398 -0.233159 -0.026136 -0.151374 0.140209 0.209866 0.092950 + 9 N -0.124506 -0.026790 0.143571 0.173555 -0.152258 -0.017622 -0.062731 0.060523 0.121811 0.091735 + 10 H -0.014572 0.004084 0.022517 0.001751 -0.033361 0.039600 -0.026087 0.082791 0.003403 -0.049429 + 11 H -0.023615 0.002538 -0.016443 0.016786 -0.035194 0.050293 -0.045269 0.098558 0.009838 -0.063364 + 12 O -0.197176 0.141708 0.045683 -0.080912 0.072250 0.050800 -0.193765 -0.113785 -0.056341 0.041535 + 13 I 0.061973 0.155592 -0.004750 0.118532 -0.023392 -0.300073 -0.254262 -0.401487 0.449189 0.424879 + 14 I 0.053541 0.130795 -0.038950 0.101254 0.063694 -0.450594 -0.299154 -0.390206 0.442316 0.326512 + 15 H -0.040465 0.001392 0.004870 -0.028358 -0.032108 0.020070 -0.081316 -0.021005 0.002453 0.053113 + 16 C -0.222956 0.018945 -0.006528 0.010996 -0.411185 0.145639 -0.310265 0.315982 0.094882 0.095202 + 17 H -0.040073 -0.019594 -0.019611 -0.000861 -0.076394 0.046373 -0.040143 0.107532 -0.018704 -0.031138 + 18 H -0.037352 -0.018093 0.028576 0.009493 -0.092105 0.003537 -0.036135 0.077447 0.062073 0.014658 + + ------------------------------------------------------------------------ + Atomic electronic multipole moments from SCF equations (a.u.) for spin B + ------------------------------------------------------------------------ + + atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + -------------------------------------------------------------------------------------------------------------------- + 1 C 0.050537 0.060337 0.009548 0.007394 -0.072870 0.079998 -0.206229 0.152196 0.093798 -0.079326 + 2 C 0.100216 0.012208 -0.034533 0.056572 -0.077818 0.091586 -0.228225 0.150130 0.078392 -0.072312 + 3 C 0.118292 0.018055 -0.005278 0.045285 -0.085403 0.047919 -0.145398 0.115622 0.050099 -0.030219 + 4 C 0.300302 0.044088 0.095390 0.012745 -0.003452 -0.018073 -0.022868 -0.024236 -0.006540 0.027688 + 5 F -0.108648 0.044002 -0.027311 -0.038570 -0.047204 -0.089887 -0.097605 0.006669 0.104076 0.040536 + 6 F -0.146695 0.068879 0.009057 0.103947 -0.236923 -0.051873 -0.086871 0.024588 -0.131172 0.212336 + 7 F -0.129950 -0.061271 0.025968 -0.012725 0.237177 -0.022678 0.070749 -0.150193 -0.002807 -0.086984 + 8 C 0.031810 0.043898 0.012841 0.060483 -0.226542 -0.019399 -0.131929 0.120854 0.212439 0.105688 + 9 N -0.118251 -0.027503 0.144241 0.174069 -0.151667 -0.018593 -0.059273 0.057618 0.122052 0.094049 + 10 H -0.008234 0.010501 0.020385 0.004307 -0.027197 0.033861 -0.021801 0.079761 0.000064 -0.052564 + 11 H -0.019065 0.004487 -0.011924 0.017442 -0.034626 0.047279 -0.038078 0.095338 0.006154 -0.060712 + 12 O -0.131891 0.136711 0.045387 -0.076919 0.087038 0.036949 -0.173580 -0.131421 -0.065448 0.044384 + 13 I 0.065676 0.153372 -0.004006 0.117654 -0.022769 -0.300903 -0.248383 -0.407818 0.448899 0.430588 + 14 I 0.053663 0.130979 -0.038373 0.101882 0.059327 -0.450643 -0.300249 -0.391450 0.441267 0.332123 + 15 H -0.007903 0.007763 -0.002490 0.005991 0.016464 -0.001325 -0.038285 -0.058669 -0.010686 0.042205 + 16 C 0.467473 0.009161 0.000302 -0.000570 0.069184 -0.035884 0.068812 -0.054524 -0.018813 -0.014660 + 17 H -0.010462 0.009975 -0.001741 0.003980 -0.024116 0.028790 -0.000637 0.065063 -0.028636 -0.040948 + 18 H -0.006871 0.004759 0.002961 0.004852 -0.042385 -0.017586 0.002254 0.039183 0.048299 0.003202 + + ----------------------------------------------------- + MDC atomic charges (includes spinA + spinB electrons) + ----------------------------------------------------- + + The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges + also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. + These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). + + Given here are the atomic charges of both spins added. These should be compared + to the values from a "normal" RESTRICTED calculation. + + Atom Level: MDC-m MDC-d MDC-q + --------------------------------------------------------- + 1 C 0.122657 0.110068 -0.085181 + 2 C 0.070544 0.008835 0.076729 + 3 C 0.221543 0.270961 0.626943 + 4 C 0.600875 0.613985 0.293457 + 5 F -0.217016 -0.195446 -0.122042 + 6 F -0.294239 -0.317774 -0.217228 + 7 F -0.260611 -0.160673 -0.126049 + 8 C 0.057313 0.198769 0.353041 + 9 N -0.242757 -0.421404 -0.435704 + 10 H -0.022806 0.015062 0.119754 + 11 H -0.042680 0.001732 -0.025355 + 12 O -0.329068 -0.410173 -0.521968 + 13 I 0.127650 0.060467 0.006220 + 14 I 0.107204 0.057341 0.009135 + 15 H -0.048369 -0.008550 0.078491 + 16 C 0.244517 0.200862 -0.150571 + 17 H -0.050535 -0.008783 0.103517 + 18 H -0.044223 -0.015280 0.016812 + + -------------------------------- + MDC spin density (spinA - spinB) + -------------------------------- + Reported here are the the number of Alpha-electrons minus the number of Beta-electrons + per atom, which usually are regarded as spin densities. + + Atom Level: MDC-m MDC-d MDC-q + --------------------------------------------------------- + 1 C -0.021582 -0.019507 -0.062300 + 2 C 0.129888 0.122351 0.149539 + 3 C 0.015041 0.016754 0.014409 + 4 C -0.000272 -0.000870 -0.001167 + 5 F -0.000280 -0.000791 -0.001650 + 6 F 0.000850 0.000777 0.001362 + 7 F 0.000710 -0.001615 -0.004755 + 8 C 0.006307 -0.000457 0.013569 + 9 N 0.006256 0.004928 -0.000937 + 10 H 0.006338 0.001506 -0.005529 + 11 H 0.004550 0.006361 -0.002893 + 12 O 0.065285 0.065275 0.067994 + 13 I 0.003703 0.004251 0.005267 + 14 I 0.000122 -0.000157 -0.000642 + 15 H 0.032562 0.059151 -0.168294 + 16 C 0.690430 0.631855 1.372402 + 17 H 0.029611 0.051719 -0.197972 + 18 H 0.030482 0.058470 -0.178402 + + --------------------------------------------- + Represented total molecular multipole moments + --------------------------------------------- + + Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. + Note that the atomic charges represent the latter, NOT the ones from the Exact density. + + Reported here are the Molecular multipole moments of both spins added. + They should be compared to the values from a "normal" RESTRICTED calculation. + + Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) + x y z xx xy xz yy yz zz +------------------------------------------------------------------------------------------------------------------------ +MDC-m -0.0000 -1.8158 -0.9104 -2.7413 9.3035 -2.2650 8.6757 -5.3014 -9.1493 -4.0021 +MDC-d -0.0000 1.3861 0.3594 0.1227 16.2953 1.6706 17.5538 -8.7247 -10.3256 -7.5706 +MDC-q -0.0000 1.3861 0.3594 0.1227 10.3557 2.2819 11.5897 -3.6221 -9.5543 -6.7335 + +Fit.Dens. -0.0000 1.3861 0.3594 0.1227 10.3557 1.7769 9.6053 -3.6221 -8.1140 -6.7335 + + + + ========== + S**2 value *** see also R. Bulo et al., J.Am.Chem.Soc., 124 (2002) 13903-13910, note (29) *** + ========== + + exact expectation value + + Total S2 (S squared) 0.75000 0.75845 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 1.38750607 0.35684831 0.12184972 + Magnitude: 1.43783210 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 10.36812076 1.26538052 7.62448833 -3.62790869 -6.68139469 -6.74021207 + + This molecular quadrupole moment is calculated with analytic integration +1 + + + + =========================== + B O N D I N G E N E R G Y *** (decomposition) *** + =========================== + +*** IMPORTANT NOTE *** + +The bond energy is computed as an energy difference between molecule and +fragments. In particular when the fragments are single atoms, they are usually +computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually +does NOT represent the true atomic groundstate. + +To obtain the 'real' bond energy, (atomic) correction terms must be applied +for the true (multiplet) fragment ground state. See ref: E.J.Baerends, +V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 + +General theoretical background on the bond energy decomposition scheme used +here (Morokuma-Ziegler) can be found in the review paper: +F.M. Bickelhaupt and E.J. Baerends, +"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" +In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; +Wiley-VCH: New York, 2000, Vol. 15, 1-86. + +Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make +the direct connection to that paper, where detailed explanations can be found +on the meaning of the various terms. + + + hartree eV kcal/mol kJ/mol + -------------------- ----------- ---------- ----------- + +Pauli Repulsion + Kinetic (Delta T^0): 42.624182963378608 1159.8630 26747.08 111909.78 + Delta V^Pauli Coulomb: -22.921287292136512 -623.7200 -14383.33 -60179.83 + Delta V^Pauli LDA-XC: -4.917931251859668 -133.8237 -3086.05 -12912.03 + Delta V^Pauli GGA-Exchange: 0.302262542999443 8.2250 189.67 793.59 + Delta V^Pauli GGA-Correlation: -0.350906818954568 -9.5487 -220.20 -921.31 + -------------------- ----------- ---------- ----------- + Total Pauli Repulsion: 14.736320143427303 400.9957 9247.18 38690.20 + (Total Pauli Repulsion = + Delta E^Pauli in BB paper) + +Steric Interaction + Pauli Repulsion (Delta E^Pauli): 14.736320143427303 400.9957 9247.18 38690.20 + Electrostatic Interaction: -3.003635470741834 -81.7331 -1884.81 -7886.04 + (Electrostatic Interaction = + Delta V_elstat in the BB paper) + -------------------- ----------- ---------- ----------- + Total Steric Interaction: 11.732684672685469 319.2626 7362.37 30804.16 + (Total Steric Interaction = + Delta E^0 in the BB paper) + +Orbital Interactions + A: -15.172874193958364 -412.8749 -9521.12 -39836.38 + -------------------- ----------- ---------- ----------- + Total Orbital Interactions: -15.172874193958364 -412.8749 -9521.12 -39836.38 + +Alternative Decomposition Orb.Int. + Kinetic: -39.264488110357334 -1068.4411 -24638.84 -103088.90 + Coulomb: 22.295962769494313 606.7040 13990.93 58538.04 + XC: 1.795651146904653 48.8622 1126.79 4714.48 + -------------------- ----------- ---------- ----------- + Total Orbital Interactions: -15.172874193958368 -412.8749 -9521.12 -39836.38 + + Residu (E=Steric+OrbInt+Res): -0.000008553891750 -0.0002 -0.01 -0.02 + Dispersion Energy: -0.046953510740239 -1.2777 -29.46 -123.28 + +Total Bonding Energy: -3.487151585904884 -94.8902 -2188.22 -9155.52 + + +Summary of Bonding Energy (energy terms are taken from the energy decomposition above) +====================================================================================== + + Electrostatic Energy: -3.003635470741834 -81.7331 -1884.81 -7886.04 + Kinetic Energy: 3.359694853021278 91.4219 2108.24 8820.88 + Coulomb (Steric+OrbInt) Energy: -0.625333076533948 -17.0162 -392.40 -1641.81 + XC Energy: -3.170924380910139 -86.2852 -1989.79 -8325.26 + Dispersion Energy: -0.046953510740239 -1.2777 -29.46 -123.28 + -------------------- ----------- ---------- ----------- + Total Bonding Energy: -3.487151585904883 -94.8902 -2188.22 -9155.52 + + +Correction terms (incorporated in energies above; only for test purposes): + +1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0000897329 +2. Electrostatic (Fit correction): 0.0000000000 + +Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0001911210 + NOTE: This scaled ZORA energy correction should only be used to compare two calculations + in which the only difference in the calculation is the electron configuration. + Then the difference in energy of this term should be added to the difference in energy of + the two electron configurations. + This term should not be used otherwise. + In practice it is useful only for core excitation energy calculations. + + + + ========================================= + F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** + ========================================= + + +The energy terms below are (parts of) the Total Energy of the fragments from which the molecule + is built. + +Exchange and Correlation + Exchange LDA: -409.773455034982931 -11150.5031 -257136.75 -1075860.05 + Exchange GGA: -26.077776766960469 -709.6124 -16364.05 -68467.19 + Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 + Correlation GGA: -7.991113628191274 -217.4493 -5014.50 -20980.67 + -------------------- ----------- ---------- ----------- + Total XC: -443.842345430134685 -12077.5647 -278515.31 -1165307.91 +1 + + + + ======================================================= + S F O P O P U L A T I O N S , M O A N A L Y S I S + ======================================================= + + A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. + BAS populations may have been printed directly after the SCF part. + + + + ***** SPIN 1 ***** + + + + === A === + + + SFO contributions (%) per orbital + (multiplication by the orbital occupation yields the SFO Gross Populations) + + Orb.: 86 87 88 89 90 91 92 93 94 95 96 97 98 99 + occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 + CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- + ------ + 6: 0.21 0.03 0.32 5.33 0.00 2.76 0.32 0.02 -0.00 -0.01 0.12 12.38 2.94 1.19 + 9: 0.07 1.28 0.81 1.11 -0.00 0.86 0.00 0.01 -0.00 0.06 0.03 3.07 0.19 0.89 + 12: 0.11 0.77 0.01 4.38 0.01 3.09 0.12 0.02 -0.00 0.05 0.11 10.86 2.10 0.54 + 28: 0.00 0.10 0.35 0.03 0.00 -0.01 1.51 0.00 0.00 -0.01 0.00 -0.00 0.00 1.59 + 29: 0.00 -0.00 -0.10 0.01 0.00 0.03 -0.28 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -2.07 + 32: 0.13 0.01 0.85 7.57 0.02 2.81 0.24 0.03 -0.00 5.58 0.03 3.36 12.32 0.02 + 33: 0.00 0.01 0.07 -0.03 0.06 0.21 0.37 0.04 0.00 -0.21 -0.01 -0.01 -1.39 -0.25 + 35: 0.06 0.02 0.16 2.43 0.00 0.63 2.32 -0.00 -0.00 1.57 0.01 0.83 3.17 0.02 + 38: 0.16 0.01 0.21 7.83 0.05 2.73 1.81 -0.00 0.03 6.17 0.03 2.73 13.80 -0.04 + 39: -0.01 0.06 0.10 -0.05 0.00 0.20 0.56 0.06 0.01 0.02 -0.00 -0.10 -2.33 0.03 + 58: 0.00 0.02 0.03 -0.02 -0.00 0.02 -0.00 0.03 -0.00 0.78 0.06 9.70 15.16 0.16 + 59: 0.00 0.02 0.01 -0.01 -0.01 0.01 0.01 0.03 0.03 0.04 -0.03 -0.14 -1.49 0.06 + 61: -0.00 0.09 -0.00 -0.00 0.00 0.01 0.46 0.02 0.00 0.16 0.02 1.69 2.52 0.09 + 64: -0.00 0.09 0.01 -0.05 0.01 0.01 0.06 0.00 0.01 0.79 0.09 7.49 11.66 0.26 + 65: 0.00 0.01 -0.02 0.03 0.00 0.06 0.10 0.03 0.01 -0.00 -0.00 -0.12 -1.16 -0.02 + 69: 0.00 0.00 0.01 0.03 0.00 0.02 1.18 -0.00 0.00 0.05 0.00 0.02 0.29 0.00 + 80: 0.00 0.00 0.05 0.01 0.00 -0.00 3.30 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.43 + 84: 0.00 0.00 0.00 -0.01 -0.00 0.00 0.45 0.01 0.00 0.02 -0.00 0.55 4.77 0.43 + 87: 0.00 0.01 0.04 0.03 0.01 -0.01 4.05 0.00 -0.00 0.00 0.00 0.04 0.70 0.11 + 88: -0.00 -0.00 0.01 0.01 0.00 -0.00 1.05 0.00 0.01 0.00 0.00 -0.05 -0.00 0.10 + 90: -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.00 0.01 -0.00 -0.00 0.34 3.01 0.18 + 106: 0.01 1.69 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.00 -0.02 0.00 0.02 -0.03 0.06 + 110: 0.00 0.41 15.57 4.39 0.03 0.48 0.07 0.02 0.01 -0.01 0.04 0.98 2.70 15.22 + 111: -0.00 0.63 -0.02 0.21 0.01 0.02 0.02 0.07 0.03 0.00 -0.01 -0.02 -0.08 -1.06 + 113: 0.01 0.17 16.07 0.84 0.00 0.21 0.01 0.00 -0.00 -0.01 0.01 0.32 0.93 16.00 + 114: 0.02 3.53 0.36 0.05 0.00 0.01 0.02 0.01 0.00 0.03 -0.00 0.00 -0.02 -1.96 + 116: 0.02 0.87 5.00 2.87 0.00 0.54 0.07 -0.00 0.00 -0.02 -0.00 0.81 2.55 5.04 + 117: 0.10 4.05 -0.08 0.14 -0.00 0.01 0.05 0.04 0.00 0.10 -0.01 -0.06 -0.24 0.05 + 136: 0.03 -0.00 0.00 1.09 0.00 2.13 0.03 0.04 0.06 47.36 0.24 8.64 0.62 -0.02 + 139: 0.01 0.00 -0.00 0.06 0.00 0.16 0.00 0.00 0.00 3.98 0.02 0.61 0.16 0.06 + 142: 0.02 -0.00 0.06 0.82 0.00 1.02 0.01 0.02 0.02 17.50 0.09 3.12 0.06 0.08 + 185: 0.00 -0.00 -0.04 0.02 -0.01 -0.00 -0.03 0.01 -0.01 0.03 -0.04 -0.00 0.07 1.34 + 191: 0.01 -0.00 0.33 0.07 0.00 0.03 2.29 0.00 0.00 0.03 0.00 0.17 0.52 0.02 + 211: 0.00 -0.00 -0.02 0.00 0.00 0.03 0.01 0.02 0.00 -0.00 0.01 -0.06 -0.44 1.96 + 214: 0.00 0.01 0.00 -0.00 0.00 0.00 0.69 0.00 0.00 0.04 0.00 0.41 1.86 -0.01 + 217: 0.00 0.00 0.13 0.14 0.01 0.03 1.60 0.01 0.00 0.02 0.00 0.25 0.39 -0.00 + 236: 0.14 29.30 0.06 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 + 240: -0.00 2.24 22.91 12.70 0.06 2.30 0.33 0.32 0.05 0.62 0.02 5.01 3.80 15.67 + 241: 0.01 0.03 -0.19 0.05 0.00 -0.02 -0.00 0.01 0.01 -0.00 0.03 -0.12 -0.19 -1.42 + 243: 0.20 26.33 19.18 2.79 0.02 1.08 0.37 0.04 0.00 0.19 0.01 1.79 1.24 15.44 + 244: 0.01 0.20 -0.16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.12 -1.20 + 246: 0.11 24.76 9.11 8.06 0.00 2.05 0.01 0.19 0.00 0.42 0.00 4.02 3.20 5.92 + 261: 0.00 0.19 4.03 0.02 0.01 -0.03 0.07 -0.01 -0.00 -0.01 -0.00 -0.09 0.29 14.85 + 262: 0.00 0.10 0.05 0.01 0.00 0.06 -0.00 -0.01 -0.00 -0.05 -0.00 -0.06 0.34 3.32 + 263: -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -1.10 + 284: -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.04 -0.03 1.12 + 286: 0.00 0.00 -0.00 0.02 0.00 0.04 0.00 0.00 0.00 1.10 0.01 0.20 -0.00 0.04 + 294: 0.00 0.00 -0.00 0.03 0.00 0.03 0.00 -0.00 0.00 0.13 -0.00 -0.01 0.15 1.49 + 295: -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.19 1.55 + 297: 0.00 -0.00 -0.00 0.06 0.00 0.10 0.00 0.00 0.00 1.16 0.01 0.20 0.08 0.05 + 308: 0.00 0.00 0.00 0.06 0.00 0.07 0.00 0.00 0.00 1.15 0.01 0.26 0.01 0.01 + 321: 0.06 0.04 0.02 5.32 0.03 0.75 0.25 0.22 0.01 2.99 0.06 9.19 5.64 -0.00 + 324: 0.00 0.41 0.30 0.38 0.05 0.12 63.22 0.08 0.02 0.79 0.01 1.58 0.86 0.13 + 327: 0.03 0.00 0.04 3.77 0.00 0.56 9.35 0.13 0.02 1.98 0.05 6.95 4.94 0.03 + 346: 2.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.93 0.03 0.00 -0.00 + 357: 12.15 0.08 0.02 6.88 7.14 22.32 0.00 35.77 0.95 0.22 11.32 0.81 -0.00 -0.01 + 367: 11.10 0.08 0.04 -0.00 36.43 0.69 -0.00 1.02 37.51 0.01 11.04 0.16 0.04 0.00 + 377: 23.10 0.13 0.01 6.59 5.20 13.11 0.01 11.34 11.55 0.21 25.33 0.00 0.01 0.01 + 407: 0.22 0.00 0.00 0.00 0.13 0.04 0.00 0.07 0.05 0.02 1.02 -0.00 0.05 0.03 + 430: 2.05 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.91 0.02 0.00 -0.00 + 441: 11.03 0.02 0.01 7.44 7.22 20.90 0.05 35.61 1.01 0.04 13.19 0.02 -0.00 0.02 + 451: 10.74 0.02 0.08 0.11 37.30 0.46 0.07 1.11 36.29 0.06 11.55 0.19 0.01 0.01 + 461: 24.35 0.18 0.16 2.87 4.95 14.96 -0.00 13.14 12.03 0.34 23.32 0.63 0.01 -0.00 + 491: 0.19 0.00 0.00 0.06 0.13 0.01 0.00 0.04 0.06 0.01 1.05 0.01 0.00 0.05 + + + Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep + =========================================================================================== + + 1.00 0.54 0.00 -0.00 -0.00 0.43 0.02 -0.00 0.42 0.02 -0.01 0.42 + 0.02 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 1.00 0.56 -0.01 0.00 -0.00 0.47 0.01 -0.00 0.45 0.01 + -0.00 0.46 0.02 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 1.00 0.52 0.01 -0.00 -0.00 0.37 0.04 -0.00 + 0.38 0.04 -0.01 0.37 0.04 -0.00 0.02 0.01 0.02 0.01 0.01 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.39 0.02 -0.00 -0.00 0.23 + 0.06 -0.01 0.34 0.04 -0.01 0.20 0.06 -0.01 0.02 0.02 0.02 0.02 + 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.53 -0.00 0.00 + -0.00 0.45 0.00 -0.00 0.42 0.04 -0.00 0.42 0.05 -0.00 0.01 0.01 + 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.54 + -0.00 -0.00 -0.00 0.67 -0.00 -0.00 0.45 -0.00 -0.00 0.52 -0.00 -0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 1.00 0.99 -0.01 -0.00 -0.00 0.92 -0.00 0.00 0.89 -0.00 0.00 0.88 + -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 1.00 0.99 -0.01 -0.00 -0.00 0.97 -0.00 0.00 0.93 -0.00 + 0.00 0.81 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 1.00 0.99 -0.01 -0.00 -0.00 0.78 -0.00 0.00 + 0.97 -0.00 0.00 0.96 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.86 0.00 -0.00 -0.00 0.55 + -0.00 -0.00 0.59 0.00 -0.00 0.59 0.00 -0.00 0.01 0.00 0.00 0.01 + 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.01 -0.00 0.01 + 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.51 0.01 -0.00 0.01 0.02 + 0.01 0.00 0.00 0.00 0.00 0.00 0.51 0.00 -0.00 0.02 0.01 0.02 + 0.00 0.00 0.00 0.00 0.00 0.51 0.00 -0.00 0.02 0.02 0.01 0.00 + 0.00 0.00 0.00 0.00 0.51 -0.00 -0.00 0.02 0.02 0.02 0.00 0.00 + 0.00 0.00 0.00 1.00 0.92 -0.00 0.00 -0.00 0.70 -0.00 -0.00 0.90 + -0.00 0.00 0.73 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.99 -0.00 -0.00 + -0.00 -0.00 0.00 -0.00 0.00 1.00 1.00 1.00 0.87 -0.00 -0.00 -0.00 + -0.00 -0.00 0.00 1.00 1.00 1.00 0.88 -0.00 -0.00 -0.00 -0.00 -0.00 + 0.00 1.00 1.00 1.00 0.73 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 1.00 + 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 + -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 + -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.99 -0.00 -0.00 + -0.00 -0.00 0.00 -0.00 0.00 1.00 1.00 1.00 0.86 -0.00 -0.00 -0.00 + -0.00 -0.00 0.00 1.00 1.00 1.00 0.87 -0.00 -0.00 -0.00 -0.00 -0.00 + 0.00 1.00 1.00 1.00 0.75 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 1.00 + 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 + -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 + -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 + + + + ***** SPIN 2 ***** + + + + === A === + + + SFO contributions (%) per orbital + (multiplication by the orbital occupation yields the SFO Gross Populations) + + Orb.: 85 86 87 88 89 90 91 92 93 94 95 96 97 98 + occup: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 + CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- + ------ + 6: 8.01 0.26 0.03 0.34 3.33 0.00 7.10 0.38 0.00 -0.00 2.03 2.55 5.56 2.72 + 9: 2.17 0.08 1.28 0.82 0.63 -0.00 1.89 0.01 0.00 -0.00 0.71 0.89 1.08 0.12 + 12: 7.36 0.14 0.79 0.02 2.50 0.00 7.05 0.08 0.00 -0.00 2.06 2.55 4.61 1.92 + 28: 0.00 0.00 0.10 0.36 0.01 0.00 0.01 1.54 0.00 -0.00 -0.01 -0.01 -0.03 -0.00 + 32: 0.72 0.12 0.01 0.83 3.97 0.02 6.66 0.19 0.05 -0.00 3.68 4.56 0.27 12.92 + 33: -0.03 0.00 0.01 0.07 0.01 0.07 0.15 0.36 0.04 0.00 -0.26 -0.22 0.19 -1.26 + 35: 0.19 0.06 0.02 0.16 1.39 0.01 1.76 2.22 0.00 -0.00 1.05 1.24 0.03 3.22 + 38: 0.76 0.15 0.01 0.23 4.10 0.06 6.60 1.95 0.01 0.01 3.73 4.55 0.08 14.17 + 39: -0.06 -0.01 0.06 0.10 -0.14 0.00 0.24 0.57 0.06 0.02 -0.02 -0.09 -0.01 -2.30 + 58: 2.58 0.00 0.02 0.04 -0.03 -0.00 0.02 -0.00 0.02 -0.00 2.35 3.04 5.88 13.62 + 59: 0.15 0.00 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.03 -0.02 0.01 -0.08 -1.52 + 61: 0.60 -0.00 0.10 -0.01 -0.00 0.01 0.00 0.45 0.02 0.00 0.45 0.52 1.05 2.21 + 64: 2.13 -0.00 0.08 0.01 -0.05 0.01 0.02 0.07 -0.00 0.01 2.20 2.52 4.14 10.52 + 65: 0.13 0.00 0.01 -0.01 0.06 0.00 0.03 0.10 0.03 0.01 -0.01 -0.00 -0.13 -1.15 + 69: 0.00 0.00 0.00 0.01 0.01 0.00 0.04 1.19 0.00 0.00 0.03 0.03 0.00 0.31 + 80: 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3.31 -0.01 0.00 0.00 -0.00 0.00 -0.02 + 84: 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.45 0.01 -0.00 0.07 0.16 0.47 4.86 + 87: -0.00 0.00 0.01 0.04 0.03 0.00 0.00 4.05 0.00 -0.00 0.00 0.02 0.03 0.71 + 88: 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 1.06 0.00 0.01 0.00 0.00 -0.05 0.00 + 90: 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.00 0.01 0.03 0.06 0.35 3.01 + 106: 0.01 0.01 1.70 0.00 -0.00 0.00 -0.01 0.16 -0.00 0.00 -0.02 0.03 -0.06 -0.06 + 110: 15.01 0.01 0.42 15.58 2.65 0.04 1.39 0.07 0.02 0.01 0.24 0.13 0.46 2.99 + 113: 4.47 0.03 0.19 16.00 0.44 0.00 0.44 0.01 0.00 -0.00 0.08 0.05 0.16 1.03 + 114: -0.05 0.02 3.54 0.35 0.06 -0.00 0.00 0.02 0.01 0.00 0.02 0.02 -0.01 -0.02 + 116: 11.80 0.06 0.82 5.00 1.63 -0.00 1.25 0.06 -0.00 0.00 0.09 0.07 0.48 2.89 + 117: -0.18 0.11 4.05 -0.08 0.09 -0.00 0.02 0.05 0.04 0.00 -0.02 0.08 -0.11 -0.35 + 136: 0.90 0.01 -0.00 0.01 0.07 0.00 0.82 0.01 0.01 0.00 7.07 11.42 38.87 1.51 + 139: 0.96 0.01 0.00 0.00 -0.00 0.00 0.05 -0.00 0.00 0.00 0.65 1.03 3.10 0.35 + 142: 0.00 0.01 0.00 0.06 0.15 0.00 0.57 0.00 0.00 0.00 2.61 4.23 14.16 0.23 + 191: 0.01 0.01 0.00 0.33 0.03 0.00 0.05 2.25 0.00 0.00 0.06 0.05 0.12 0.49 + 214: 0.13 0.00 0.01 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.10 0.13 0.27 1.86 + 217: 0.21 0.00 0.00 0.13 0.08 0.01 0.08 1.56 0.00 0.00 0.05 0.07 0.17 0.35 + 236: 0.01 0.14 29.31 0.05 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 + 240: 10.31 0.01 2.22 22.92 7.97 0.09 6.58 0.36 0.28 0.07 1.54 2.18 1.45 4.04 + 243: 3.21 0.24 26.17 19.25 1.54 0.02 2.31 0.33 0.03 0.00 0.52 0.67 0.63 1.32 + 246: 7.72 0.07 24.93 9.04 4.80 0.00 5.07 0.01 0.17 0.01 1.02 1.72 1.31 3.41 + 261: 0.00 0.00 0.19 4.05 0.00 0.01 -0.01 0.06 -0.01 -0.00 -0.00 0.01 -0.25 0.41 + 286: -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.25 0.40 1.29 0.01 + 297: 0.15 0.00 -0.00 -0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.25 0.40 1.34 0.16 + 308: 0.03 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.00 0.23 0.38 1.46 0.04 + 321: 7.70 0.06 0.04 0.02 3.48 0.05 2.63 0.21 0.25 0.03 3.79 4.90 4.36 5.29 + 324: 1.32 0.00 0.41 0.28 0.17 0.05 0.23 63.53 0.11 0.01 0.76 0.96 0.70 0.81 + 327: 5.32 0.04 0.00 0.05 2.50 0.01 2.00 9.22 0.14 0.04 2.75 3.52 3.42 4.63 + 346: 0.03 1.99 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.49 0.45 0.00 0.00 + 357: 0.03 12.18 0.08 0.02 17.29 5.55 13.67 -0.00 36.06 0.61 4.74 7.32 0.14 -0.00 + 367: 0.11 11.08 0.08 0.04 -0.00 36.78 0.34 0.00 1.50 37.02 6.18 5.01 0.01 0.04 + 377: 0.11 23.04 0.13 0.01 12.05 6.41 6.48 0.00 10.52 12.27 17.08 8.49 0.00 0.01 + 430: 0.00 2.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.53 0.40 0.00 0.00 + 441: 1.35 10.87 0.02 0.01 17.98 5.63 12.05 0.05 36.04 0.62 8.16 4.83 0.10 -0.00 + 451: 0.17 10.71 0.02 0.08 0.05 37.71 0.12 0.07 1.60 35.85 6.15 5.57 0.01 0.01 + 461: 0.05 24.45 0.18 0.17 7.95 6.07 8.73 0.00 12.33 13.03 13.73 10.16 0.16 0.01 + + + Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep + =========================================================================================== + + 1.00 0.55 -0.00 0.00 -0.00 0.46 0.02 -0.00 0.42 0.02 -0.01 0.44 + 0.02 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 1.00 0.55 -0.01 0.00 -0.00 0.40 0.01 -0.00 0.43 0.01 + -0.00 0.39 0.02 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 1.00 0.52 0.01 -0.00 -0.00 0.37 0.04 -0.00 + 0.38 0.04 -0.01 0.37 0.04 -0.00 0.01 0.01 0.02 0.01 0.01 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.39 0.02 -0.00 -0.00 0.23 + 0.06 -0.01 0.34 0.04 -0.01 0.20 0.06 -0.01 0.02 0.02 0.02 0.02 + 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.53 -0.00 0.00 + -0.00 0.45 0.00 -0.00 0.42 0.04 -0.00 0.42 0.05 -0.00 0.01 0.01 + 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.47 + -0.01 -0.00 -0.00 0.15 -0.00 -0.00 0.38 -0.00 -0.01 0.31 -0.00 -0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1.00 0.99 -0.01 -0.00 -0.00 0.92 -0.00 0.00 0.89 -0.00 0.00 0.88 + -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 0.00 0.00 1.00 0.99 -0.01 -0.00 -0.00 0.97 -0.00 0.00 0.93 -0.00 + 0.00 0.81 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 1.00 0.99 -0.01 -0.00 -0.00 0.78 -0.00 0.00 + 0.97 -0.00 0.00 0.96 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.86 0.00 -0.00 -0.00 0.55 + -0.00 -0.00 0.59 0.00 -0.00 0.59 0.00 -0.00 0.01 0.00 0.00 0.01 + 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.01 -0.00 0.01 + 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.52 0.01 -0.00 0.01 0.02 + 0.01 0.00 0.00 0.00 0.00 0.00 0.54 0.00 -0.00 0.01 0.01 0.01 + 0.00 0.00 0.00 0.00 0.00 0.54 0.00 -0.00 0.01 0.02 0.01 0.00 + 0.00 0.00 0.00 0.00 0.54 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 + 0.00 0.00 0.00 1.00 0.92 -0.00 0.00 -0.00 0.66 -0.00 -0.00 0.89 + -0.00 0.00 0.70 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.99 -0.00 -0.00 + -0.00 -0.00 0.00 -0.00 0.00 1.00 1.00 1.00 0.87 -0.00 -0.00 -0.00 + -0.00 -0.00 0.00 1.00 1.00 1.00 0.88 -0.00 -0.00 -0.00 -0.00 -0.00 + 0.00 1.00 1.00 1.00 0.73 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 1.00 + 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 + -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 + -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.99 -0.00 -0.00 + -0.00 -0.00 0.00 -0.00 0.00 1.00 1.00 1.00 0.86 -0.00 -0.00 -0.00 + -0.00 -0.00 0.00 1.00 1.00 1.00 0.87 -0.00 -0.00 -0.00 -0.00 -0.00 + 0.00 1.00 1.00 1.00 0.75 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 1.00 + 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 + -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 + -0.00 -0.00 -0.00 1.00 1.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 + + + + List of all MOs, ordered by energy, with the most significant SFO gross populations + =================================================================================== + + Each percentage contribution in the table below corres ponds to the indicated SFO. + In general, a SFO may be a linear combination of several Fragment Orbitals on the same, + or on symmetry-related Fragments. Only the first 'member' of such a combination is + specified here. A full definition of all SFOs is given in an earlier part of the output. + The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts + from one for each symmetry representation, as in the SFO definition list earlier. + + + *** SPIN 1 *** + + + E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment + ------------------------------------------------------------------------------------- + + -23.073 1.00 62 A 45.99% 2 S -18.450 2.00 10 N + 29.89% 2 S -13.620 2.00 5 C + 5.12% 1 P:z -7.062 1.00 10 N + 4.71% 1 P:y -7.062 1.00 10 N + 4.69% 2 S -13.620 2.00 1 C + 2.69% 1 P:z -5.239 0.67 5 C + 2.58% 1 P:y -5.239 0.67 5 C + 1.14% 2 S -13.620 2.00 2 C + -21.174 1.00 63 A 30.44% 2 S -13.620 2.00 1 C + 30.33% 2 S -13.620 2.00 2 C + 5.14% 1 P:z -5.239 0.67 5 C + 5.05% 2 S -13.620 2.00 3 C + 4.77% 2 S -18.450 2.00 10 N + 4.02% 1 S -6.532 1.00 11 H + 3.91% 1 P:y -5.239 0.67 5 C + 3.49% 1 P:z -5.239 0.67 3 C + 3.21% 1 S -6.532 1.00 12 H + 2.44% 1 P:x -5.239 0.67 3 C + 2.01% 2 S -23.838 2.00 16 O + 1.50% 1 P:x -5.239 0.67 1 C + 1.36% 1 P:x -5.239 0.67 2 C + 1.01% 1 P:z -5.239 0.67 1 C + -1.01% 2 P:z 4.589 0.00 5 C + -18.873 1.00 64 A 16.68% 2 S -13.620 2.00 4 C + 13.12% 2 S -13.620 2.00 3 C + 7.85% 2 S -13.620 2.00 1 C + 6.00% 1 P:x -11.127 1.67 9 F + 4.60% 1 P:y -5.239 0.67 4 C + 4.25% 2 S -23.838 2.00 16 O + 4.02% 1 P:z -11.127 1.67 8 F + 3.35% 1 P:x -5.239 0.67 3 C + 3.06% 1 P:y -11.127 1.67 7 F + 3.03% 2 S -29.785 2.00 8 F + 2.99% 2 S -29.785 2.00 9 F + 2.63% 2 S -29.785 2.00 7 F + 2.61% 1 P:y -11.127 1.67 8 F + 2.24% 1 P:z -5.239 0.67 5 C + 2.21% 1 P:y -5.239 0.67 5 C + 2.17% 2 S -13.620 2.00 5 C + 2.13% 1 P:y -5.239 0.67 3 C + 1.81% 1 P:z -11.127 1.67 7 F + 1.81% 1 P:z -5.239 0.67 3 C + 1.68% 1 S -6.532 1.00 11 H + 1.57% 1 P:z -5.239 0.67 2 C + 1.24% 3 S 10.158 0.00 4 C + 1.15% 1 P:y -5.239 0.67 2 C + 1.11% 2 S -18.450 2.00 10 N + -18.666 1.00 65 A 47.91% 5 S -17.236 2.00 17 I + 47.58% 5 S -17.236 2.00 18 I + 1.02% 4 P:z -6.915 1.67 18 I + -17.708 1.00 66 A 32.61% 2 S -13.620 2.00 6 C + 8.96% 1 S -6.532 1.00 13 H + 8.60% 1 S -6.532 1.00 14 H + 7.97% 1 S -6.532 1.00 15 H + 6.62% 2 S -13.620 2.00 2 C + 3.63% 2 S -13.620 2.00 4 C + 2.85% 1 P:x -5.239 0.67 1 C + 2.45% 1 P:y -5.239 0.67 3 C + 2.20% 1 P:z -11.127 1.67 8 F + 2.20% 1 P:x -11.127 1.67 9 F + 2.16% 1 S -6.532 1.00 12 H + 1.64% 2 S -13.620 2.00 1 C + 1.51% 1 P:y -11.127 1.67 7 F + 1.37% 1 P:z -11.127 1.67 7 F + 1.24% 2 S -13.620 2.00 5 C + 1.23% 2 S -29.785 2.00 7 F + 1.12% 1 P:z -5.239 0.67 5 C + 1.08% 1 P:z -5.239 0.67 3 C + 1.06% 1 P:y -5.239 0.67 5 C + -17.447 1.00 67 A 19.27% 2 S -13.620 2.00 6 C + 7.00% 2 S -13.620 2.00 2 C + 5.76% 1 S -6.532 1.00 15 H + 5.63% 1 S -6.532 1.00 14 H + 5.48% 1 S -6.532 1.00 13 H + 5.09% 2 S -13.620 2.00 1 C + 3.77% 2 S -13.620 2.00 5 C + 3.38% 1 P:z -5.239 0.67 1 C + 3.36% 1 P:x -11.127 1.67 9 F + 3.02% 1 P:y -5.239 0.67 5 C + 2.88% 2 S -13.620 2.00 4 C + 2.80% 1 P:y -5.239 0.67 3 C + 2.67% 1 P:z -11.127 1.67 8 F + 2.39% 1 S -6.532 1.00 12 H + 2.35% 2 S -13.620 2.00 3 C + 2.34% 1 P:z -5.239 0.67 2 C + 1.89% 1 P:z -5.239 0.67 3 C + 1.78% 1 P:z -11.127 1.67 7 F + 1.60% 1 P:y -11.127 1.67 7 F + 1.59% 1 P:z -5.239 0.67 5 C + 1.40% 2 S -29.785 2.00 7 F + 1.16% 1 S -6.532 1.00 11 H + 1.14% 1 P:x -11.127 1.67 7 F + 1.01% 3 S 10.158 0.00 4 C + -16.716 1.00 68 A 48.87% 5 S -17.236 2.00 18 I + 48.61% 5 S -17.236 2.00 17 I + -15.716 1.00 69 A 15.30% 1 P:y -5.239 0.67 4 C + 10.76% 1 P:z -11.127 1.67 8 F + 7.43% 1 P:x -11.127 1.67 7 F + 7.32% 1 P:y -5.239 0.67 3 C + 6.30% 1 P:y -11.127 1.67 9 F + 5.13% 1 P:z -11.127 1.67 7 F + 5.13% 2 S -13.620 2.00 2 C + 4.83% 1 S -6.532 1.00 12 H + 4.60% 2 S -13.620 2.00 3 C + 4.31% 1 P:x -11.127 1.67 9 F + 3.59% 1 P:y -5.239 0.67 2 C + 2.87% 1 S -6.532 1.00 11 H + 2.54% 1 P:x -5.239 0.67 4 C + 2.40% 2 P:y 4.589 0.00 4 C + 1.87% 1 P:y -9.020 1.33 16 O + 1.60% 1 P:x -5.239 0.67 1 C + 1.27% 2 S -23.838 2.00 16 O + 1.19% 3 S 10.158 0.00 4 C + 1.08% 2 S -29.785 2.00 7 F + 1.04% 1 P:x -5.239 0.67 3 C + 1.03% 1 P:z -5.239 0.67 1 C + -14.973 1.00 70 A 36.00% 1 P:x -11.127 1.67 9 F + 13.24% 1 P:z -11.127 1.67 7 F + 11.89% 1 P:x -5.239 0.67 4 C + 8.87% 1 P:z -11.127 1.67 8 F + 6.27% 1 P:x -11.127 1.67 8 F + 4.45% 2 P:x 4.589 0.00 4 C + 3.76% 2 S -29.785 2.00 9 F + 2.73% 1 P:z -11.127 1.67 9 F + 2.14% 1 P:y -11.127 1.67 7 F + 1.40% 1 P:z -5.239 0.67 4 C + 1.38% 1 P:y -5.239 0.67 4 C + -14.945 1.00 71 A 19.78% 1 P:z -11.127 1.67 8 F + 17.11% 1 P:y -11.127 1.67 7 F + 12.53% 1 P:z -5.239 0.67 4 C + 10.52% 1 P:y -11.127 1.67 8 F + 7.83% 1 P:z -11.127 1.67 9 F + 7.76% 1 P:x -11.127 1.67 7 F + 5.34% 2 P:z 4.589 0.00 4 C + 3.55% 1 P:z -11.127 1.67 7 F + 3.10% 2 S -29.785 2.00 8 F + 2.72% 2 S -29.785 2.00 7 F + 1.53% 1 P:x -11.127 1.67 8 F + 1.18% 1 P:x -5.239 0.67 4 C + -13.834 1.00 72 A 12.98% 1 P:y -5.239 0.67 1 C + 11.17% 1 P:z -5.239 0.67 1 C + 10.78% 2 S -13.620 2.00 5 C + 8.88% 1 P:x -5.239 0.67 2 C + 7.53% 1 S -6.532 1.00 11 H + 4.10% 1 S -6.532 1.00 12 H + 3.92% 1 P:z -5.239 0.67 5 C + 3.59% 1 P:z -5.239 0.67 2 C + 3.57% 1 P:y -5.239 0.67 2 C + 3.35% 2 S -13.620 2.00 3 C + 3.01% 2 S -23.838 2.00 16 O + 2.74% 1 P:y -5.239 0.67 5 C + 2.74% 2 S -13.620 2.00 1 C + 2.49% 1 P:z -9.020 1.33 16 O + 2.36% 2 S -18.450 2.00 10 N + 2.00% 1 P:x -5.239 0.67 1 C + 1.92% 2 P:z 4.589 0.00 1 C + 1.44% 1 P:y -5.239 0.67 3 C + 1.26% 1 P:x -9.020 1.33 16 O + 1.16% 2 P:z 4.589 0.00 2 C + -13.563 1.00 73 A 13.30% 1 S -6.532 1.00 11 H + 10.65% 1 P:y -5.239 0.67 1 C + 7.95% 1 P:y -5.239 0.67 2 C + 7.71% 1 P:x -5.239 0.67 1 C + 7.50% 1 P:z -5.239 0.67 2 C + 5.06% 1 P:x -11.127 1.67 7 F + 4.91% 1 P:y -5.239 0.67 3 C + 4.01% 1 S -6.532 1.00 12 H + 2.85% 1 P:y -5.239 0.67 4 C + 2.71% 1 P:z -11.127 1.67 7 F + 2.61% 1 P:y -11.127 1.67 9 F + 2.51% 1 P:z -9.020 1.33 16 O + 2.48% 2 S -13.620 2.00 3 C + 2.00% 2 P:y 4.589 0.00 3 C + 1.98% 1 P:y -11.127 1.67 8 F + 1.97% 1 P:y -5.239 0.67 5 C + 1.91% 1 P:x -5.239 0.67 2 C + 1.86% 1 P:z -5.239 0.67 3 C + 1.72% 1 P:x -5.239 0.67 5 C + 1.71% 1 P:y -9.020 1.33 16 O + 1.66% 1 P:z -5.239 0.67 1 C + 1.25% 2 S -23.838 2.00 16 O + 1.07% 2 P:z 4.589 0.00 2 C + -11.712 1.00 74 A 20.66% 1 P:y -11.127 1.67 8 F + 16.97% 1 P:y -11.127 1.67 7 F + 10.03% 1 P:x -9.020 1.33 16 O + 7.81% 1 S -6.532 1.00 12 H + 6.16% 1 P:x -5.239 0.67 2 C + 3.67% 2 S -23.838 2.00 16 O + 3.62% 1 P:z -11.127 1.67 8 F + 2.86% 1 S -6.532 1.00 11 H + 2.59% 1 P:x -11.127 1.67 8 F + 2.24% 1 P:z -9.020 1.33 16 O + 1.98% 1 P:z -5.239 0.67 3 C + 1.96% 1 P:y -9.020 1.33 16 O + 1.80% 1 P:y -5.239 0.67 2 C + 1.77% 1 P:z -5.239 0.67 1 C + 1.71% 1 P:y -5.239 0.67 1 C + 1.62% 2 S -13.620 2.00 3 C + 1.16% 1 P:x -5.239 0.67 1 C + 1.15% 1 P:z -11.127 1.67 7 F + -11.685 1.00 75 A 30.38% 1 P:x -11.127 1.67 8 F + 24.05% 1 P:z -11.127 1.67 9 F + 6.45% 1 P:y -11.127 1.67 7 F + 5.89% 1 P:x -11.127 1.67 9 F + 5.47% 1 P:x -9.020 1.33 16 O + 4.17% 1 P:z -9.020 1.33 16 O + 4.07% 2 S -23.838 2.00 16 O + 3.54% 1 P:y -11.127 1.67 9 F + 3.46% 1 P:y -9.020 1.33 16 O + 1.73% 1 P:x -11.127 1.67 7 F + 1.66% 1 P:y -11.127 1.67 8 F + 1.15% 1 P:z -5.239 0.67 3 C + 1.11% 1 D:xz 33.824 0.00 4 C + -11.642 1.00 76 A 28.23% 1 P:y -11.127 1.67 9 F + 16.19% 1 P:z -11.127 1.67 7 F + 11.60% 1 P:y -11.127 1.67 8 F + 11.35% 1 P:z -11.127 1.67 9 F + 10.77% 1 P:x -11.127 1.67 7 F + 3.13% 1 P:z -9.020 1.33 16 O + 2.00% 1 P:y -9.020 1.33 16 O + 1.65% 1 P:x -5.239 0.67 3 C + 1.60% 1 P:z -5.239 0.67 2 C + 1.46% 1 P:x -5.239 0.67 1 C + 1.20% 1 S -6.532 1.00 12 H + 1.09% 2 S -23.838 2.00 16 O + 1.06% 1 P:y -5.239 0.67 3 C + -11.206 1.00 77 A 9.38% 1 P:x -11.127 1.67 7 F + 8.09% 1 P:y -11.127 1.67 9 F + 8.02% 1 P:x -9.020 1.33 16 O + 7.04% 1 S -6.532 1.00 15 H + 6.84% 1 P:x -11.127 1.67 8 F + 6.07% 1 P:z -11.127 1.67 7 F + 5.71% 1 P:z -5.239 0.67 3 C + 5.65% 1 P:x -5.239 0.67 3 C + 5.31% 1 S -6.532 1.00 13 H + 5.10% 1 P:z -11.127 1.67 9 F + 5.05% 1 P:z -5.239 0.67 6 C + 4.62% 1 P:z -11.127 1.67 8 F + 3.46% 1 P:x -11.127 1.67 9 F + 3.42% 1 P:z -9.020 1.33 16 O + 2.34% 1 P:y -5.239 0.67 6 C + 2.23% 1 P:z -5.239 0.67 2 C + 1.90% 1 P:x -5.239 0.67 6 C + 1.62% 1 P:y -5.239 0.67 3 C + 1.57% 1 P:x -5.239 0.67 2 C + 1.31% 1 P:y -9.020 1.33 16 O + -11.123 1.00 78 A 9.25% 1 P:y -5.239 0.67 6 C + 9.13% 1 P:z -9.020 1.33 16 O + 7.95% 1 S -6.532 1.00 14 H + 6.85% 1 P:y -5.239 0.67 2 C + 6.76% 1 S -6.532 1.00 12 H + 5.13% 1 P:x -9.020 1.33 16 O + 5.06% 1 P:x -11.127 1.67 8 F + 4.84% 1 S -6.532 1.00 11 H + 4.39% 1 P:x -5.239 0.67 3 C + 4.18% 2 S -23.838 2.00 16 O + 3.32% 1 P:y -5.239 0.67 1 C + 3.31% 1 S -6.532 1.00 15 H + 3.08% 1 P:x -11.127 1.67 9 F + 2.30% 1 P:y -9.020 1.33 16 O + 2.05% 1 P:z -11.127 1.67 9 F + 1.83% 1 P:z -5.239 0.67 3 C + 1.59% 1 P:x -5.239 0.67 2 C + 1.57% 2 S -13.620 2.00 5 C + 1.53% 2 P:z 4.589 0.00 3 C + 1.37% 1 P:z -5.239 0.67 5 C + 1.35% 2 P:x 4.589 0.00 3 C + 1.14% 1 P:x -5.239 0.67 6 C + 1.08% 2 P:y 4.589 0.00 2 C + 1.03% 1 P:z -5.239 0.67 2 C + 1.03% 1 P:y -11.127 1.67 9 F + -10.991 1.00 79 A 22.25% 1 P:z -5.239 0.67 6 C + 18.58% 1 S -6.532 1.00 13 H + 18.31% 1 S -6.532 1.00 15 H + 3.84% 1 P:x -9.020 1.33 16 O + 3.73% 1 P:y -5.239 0.67 6 C + 3.28% 1 P:z -5.239 0.67 3 C + 3.05% 1 P:x -5.239 0.67 6 C + 2.79% 1 P:z -11.127 1.67 8 F + 2.40% 1 P:x -5.239 0.67 5 C + 2.16% 1 P:z -9.020 1.33 16 O + 1.98% 1 P:x -5.239 0.67 3 C + 1.81% 1 P:z -11.127 1.67 9 F + 1.46% 1 P:x -5.239 0.67 1 C + 1.21% 1 P:z -11.127 1.67 7 F + 1.17% 1 P:y -5.239 0.67 2 C + 1.15% 1 P:y -11.127 1.67 7 F + 1.05% 1 P:x -7.062 1.00 10 N + 1.00% 1 P:x -11.127 1.67 8 F + -10.958 1.00 80 A 25.68% 1 S -6.532 1.00 14 H + 20.81% 1 P:y -5.239 0.67 6 C + 9.63% 1 S -6.532 1.00 13 H + 7.47% 1 P:x -5.239 0.67 6 C + 4.41% 1 S -6.532 1.00 15 H + 2.99% 1 P:z -5.239 0.67 6 C + 2.88% 1 S -6.532 1.00 11 H + 2.63% 1 P:y -5.239 0.67 2 C + 2.58% 1 S -6.532 1.00 12 H + 1.71% 1 P:x -9.020 1.33 16 O + 1.58% 1 P:x -11.127 1.67 7 F + 1.51% 1 P:z -9.020 1.33 16 O + 1.43% 1 P:x -11.127 1.67 8 F + 1.12% 1 P:y -11.127 1.67 8 F + 1.07% 2 P:y 4.589 0.00 1 C + 1.02% 1 P:y -5.239 0.67 1 C + 1.01% 1 P:x -5.239 0.67 1 C + -10.621 1.00 81 A 20.37% 1 P:y -11.127 1.67 8 F + 18.11% 1 P:x -11.127 1.67 7 F + 10.98% 1 P:z -11.127 1.67 8 F + 10.47% 1 P:y -11.127 1.67 9 F + 9.91% 1 P:y -11.127 1.67 7 F + 9.64% 1 P:z -11.127 1.67 7 F + 5.33% 1 P:z -11.127 1.67 9 F + 2.41% 1 P:x -9.020 1.33 16 O + 1.67% 1 P:z -9.020 1.33 16 O + 1.14% 1 P:x -11.127 1.67 9 F + 1.07% 1 P:z -5.239 0.67 6 C + -10.387 1.00 82 A 25.48% 1 P:y -11.127 1.67 9 F + 17.80% 1 P:x -11.127 1.67 8 F + 7.61% 1 P:x -9.020 1.33 16 O + 6.58% 1 P:z -11.127 1.67 9 F + 5.81% 1 P:z -9.020 1.33 16 O + 4.50% 1 P:y -11.127 1.67 8 F + 4.06% 1 P:x -5.239 0.67 3 C + 3.13% 1 P:z -5.239 0.67 3 C + 3.04% 1 P:z -11.127 1.67 8 F + 2.65% 1 P:z -5.239 0.67 2 C + 2.28% 1 P:x -11.127 1.67 7 F + 2.22% 1 P:x -5.239 0.67 2 C + 1.70% 1 P:x -5.239 0.67 1 C + 1.50% 1 P:y -9.020 1.33 16 O + 1.47% 1 P:y -5.239 0.67 6 C + 1.37% 1 P:z -5.239 0.67 1 C + 1.12% 1 P:x -5.239 0.67 5 C + 1.02% 1 P:y -5.239 0.67 3 C + -10.144 1.00 83 A 24.78% 1 P:z -11.127 1.67 9 F + 20.37% 1 P:z -11.127 1.67 7 F + 19.29% 1 P:x -11.127 1.67 8 F + 15.91% 1 P:x -11.127 1.67 7 F + 6.52% 1 P:y -11.127 1.67 8 F + 2.63% 1 P:x -11.127 1.67 9 F + 2.59% 1 P:y -11.127 1.67 7 F + 2.58% 1 P:z -11.127 1.67 8 F + 2.09% 1 P:y -11.127 1.67 9 F + -10.050 1.00 84 A 21.62% 1 P:y -11.127 1.67 7 F + 8.99% 1 S -6.532 1.00 12 H + 8.69% 1 P:z -9.020 1.33 16 O + 8.55% 1 P:y -5.239 0.67 3 C + 7.05% 1 P:x -11.127 1.67 7 F + 5.81% 1 P:y -11.127 1.67 9 F + 4.67% 1 P:y -5.239 0.67 2 C + 4.34% 1 P:y -11.127 1.67 8 F + 4.18% 1 P:y -9.020 1.33 16 O + 2.49% 1 P:x -11.127 1.67 9 F + 2.07% 2 P:y 4.589 0.00 3 C + 1.93% 1 S -6.532 1.00 11 H + 1.72% 2 S -13.620 2.00 4 C + 1.54% 1 P:x -5.239 0.67 3 C + 1.42% 1 P:y -5.239 0.67 4 C + 1.10% 1 P:x -5.239 0.67 1 C + 1.04% 1 P:x -5.239 0.67 2 C + 1.03% 1 P:x -11.127 1.67 8 F + -9.852 1.00 85 A 14.80% 1 P:x -5.239 0.67 5 C + 11.68% 1 P:z -5.239 0.67 5 C + 9.98% 1 P:x -7.062 1.00 10 N + 8.29% 1 P:x -5.239 0.67 1 C + 7.65% 1 P:z -5.239 0.67 1 C + 7.54% 1 P:z -7.062 1.00 10 N + 7.36% 1 P:x -9.020 1.33 16 O + 5.01% 1 P:z -9.020 1.33 16 O + 4.47% 1 P:y -5.239 0.67 5 C + 3.08% 1 P:y -7.062 1.00 10 N + 2.30% 1 P:y -5.239 0.67 1 C + 2.07% 1 P:x -5.239 0.67 6 C + 2.03% 1 P:x -5.239 0.67 3 C + 1.71% 1 P:z -5.239 0.67 3 C + 1.27% 1 P:y -9.020 1.33 16 O + 1.23% 4 P:x -6.915 1.67 18 I + 1.14% 1 P:y -5.239 0.67 6 C + 1.10% 1 P:z -5.239 0.67 2 C + 1.06% 1 P:x -5.239 0.67 2 C + -9.447 1.00 86 A 24.35% 4 P:z -6.915 1.67 18 I + 23.10% 4 P:z -6.915 1.67 17 I + 12.15% 4 P:x -6.915 1.67 17 I + 11.10% 4 P:y -6.915 1.67 17 I + 11.03% 4 P:x -6.915 1.67 18 I + 10.74% 4 P:y -6.915 1.67 18 I + 2.05% 5 S -17.236 2.00 18 I + 2.00% 5 S -17.236 2.00 17 I + -9.151 1.00 87 A 29.30% 2 S -18.450 2.00 10 N + 26.33% 1 P:y -7.062 1.00 10 N + 24.76% 1 P:z -7.062 1.00 10 N + 4.05% 2 P:z 4.589 0.00 5 C + 3.53% 2 P:y 4.589 0.00 5 C + 2.24% 1 P:x -7.062 1.00 10 N + 1.69% 2 S -13.620 2.00 5 C + 1.28% 1 P:y -5.239 0.67 1 C + -8.725 1.00 88 A 22.91% 1 P:x -7.062 1.00 10 N + 19.18% 1 P:y -7.062 1.00 10 N + 16.07% 1 P:y -5.239 0.67 5 C + 15.57% 1 P:x -5.239 0.67 5 C + 9.11% 1 P:z -7.062 1.00 10 N + 5.00% 1 P:z -5.239 0.67 5 C + 4.03% 1 S -6.532 1.00 11 H + -7.878 1.00 89 A 12.70% 1 P:x -7.062 1.00 10 N + 8.06% 1 P:z -7.062 1.00 10 N + 7.83% 1 P:z -5.239 0.67 2 C + 7.57% 1 P:x -5.239 0.67 2 C + 7.44% 4 P:x -6.915 1.67 18 I + 6.88% 4 P:x -6.915 1.67 17 I + 6.59% 4 P:z -6.915 1.67 17 I + 5.33% 1 P:x -5.239 0.67 1 C + 5.32% 1 P:x -9.020 1.33 16 O + 4.39% 1 P:x -5.239 0.67 5 C + 4.38% 1 P:z -5.239 0.67 1 C + 3.77% 1 P:z -9.020 1.33 16 O + 2.87% 1 P:z -5.239 0.67 5 C + 2.87% 4 P:z -6.915 1.67 18 I + 2.79% 1 P:y -7.062 1.00 10 N + 2.43% 1 P:y -5.239 0.67 2 C + 1.11% 1 P:y -5.239 0.67 1 C + 1.09% 1 P:x -5.239 0.67 6 C + -7.712 1.00 90 A 37.30% 4 P:y -6.915 1.67 18 I + 36.43% 4 P:y -6.915 1.67 17 I + 7.22% 4 P:x -6.915 1.67 18 I + 7.14% 4 P:x -6.915 1.67 17 I + 5.20% 4 P:z -6.915 1.67 17 I + 4.95% 4 P:z -6.915 1.67 18 I + -7.643 1.00 91 A 22.32% 4 P:x -6.915 1.67 17 I + 20.90% 4 P:x -6.915 1.67 18 I + 14.96% 4 P:z -6.915 1.67 18 I + 13.11% 4 P:z -6.915 1.67 17 I + 3.09% 1 P:z -5.239 0.67 1 C + 2.81% 1 P:x -5.239 0.67 2 C + 2.76% 1 P:x -5.239 0.67 1 C + 2.73% 1 P:z -5.239 0.67 2 C + 2.30% 1 P:x -7.062 1.00 10 N + 2.13% 1 P:x -5.239 0.67 6 C + 2.05% 1 P:z -7.062 1.00 10 N + 1.08% 1 P:y -7.062 1.00 10 N + 1.02% 1 P:z -5.239 0.67 6 C + -6.933 1.00 92 A 63.22% 1 P:y -9.020 1.33 16 O + 9.35% 1 P:z -9.020 1.33 16 O + 4.05% 1 P:y -5.239 0.67 4 C + 3.30% 2 S -13.620 2.00 4 C + 2.32% 1 P:y -5.239 0.67 2 C + 2.29% 1 P:y -11.127 1.67 8 F + 1.81% 1 P:z -5.239 0.67 2 C + 1.60% 1 P:y -11.127 1.67 9 F + 1.51% 2 S -13.620 2.00 2 C + 1.18% 1 D:xy 33.824 0.00 3 C + 1.05% 2 P:y 4.589 0.00 4 C + -6.288 1.00 93 A 35.77% 4 P:x -6.915 1.67 17 I + 35.61% 4 P:x -6.915 1.67 18 I + 13.14% 4 P:z -6.915 1.67 18 I + 11.34% 4 P:z -6.915 1.67 17 I + 1.11% 4 P:y -6.915 1.67 18 I + 1.02% 4 P:y -6.915 1.67 17 I + -6.264 1.00 94 A 37.51% 4 P:y -6.915 1.67 17 I + 36.29% 4 P:y -6.915 1.67 18 I + 12.03% 4 P:z -6.915 1.67 18 I + 11.55% 4 P:z -6.915 1.67 17 I + 1.01% 4 P:x -6.915 1.67 18 I + -5.905 1.00 95 A 47.36% 1 P:x -5.239 0.67 6 C + 17.50% 1 P:z -5.239 0.67 6 C + 6.17% 1 P:z -5.239 0.67 2 C + 5.58% 1 P:x -5.239 0.67 2 C + 3.98% 1 P:y -5.239 0.67 6 C + 2.99% 1 P:x -9.020 1.33 16 O + 1.98% 1 P:z -9.020 1.33 16 O + 1.57% 1 P:y -5.239 0.67 2 C + 1.16% 1 P:x 11.051 0.00 14 H + 1.15% 1 P:x 11.051 0.00 15 H + 1.10% 1 P:x 11.051 0.00 13 H + -4.642 0.00 96 A 25.33% 4 P:z -6.915 1.67 17 I + 23.32% 4 P:z -6.915 1.67 18 I + 13.19% 4 P:x -6.915 1.67 18 I + 11.55% 4 P:y -6.915 1.67 18 I + 11.32% 4 P:x -6.915 1.67 17 I + 11.04% 4 P:y -6.915 1.67 17 I + 1.05% 3 D:xz 5.015 0.00 18 I + 1.02% 3 D:xz 5.015 0.00 17 I + -4.008 0.00 97 A 12.38% 1 P:x -5.239 0.67 1 C + 10.86% 1 P:z -5.239 0.67 1 C + 9.70% 1 P:x -5.239 0.67 3 C + 9.19% 1 P:x -9.020 1.33 16 O + 8.64% 1 P:x -5.239 0.67 6 C + 7.49% 1 P:z -5.239 0.67 3 C + 6.95% 1 P:z -9.020 1.33 16 O + 5.01% 1 P:x -7.062 1.00 10 N + 4.02% 1 P:z -7.062 1.00 10 N + 3.36% 1 P:x -5.239 0.67 2 C + 3.12% 1 P:z -5.239 0.67 6 C + 3.07% 1 P:y -5.239 0.67 1 C + 2.73% 1 P:z -5.239 0.67 2 C + 1.79% 1 P:y -7.062 1.00 10 N + 1.69% 1 P:y -5.239 0.67 3 C + 1.58% 1 P:y -9.020 1.33 16 O + -1.661 0.00 98 A 15.16% 1 P:x -5.239 0.67 3 C + 13.80% 1 P:z -5.239 0.67 2 C + 12.32% 1 P:x -5.239 0.67 2 C + 11.66% 1 P:z -5.239 0.67 3 C + 5.64% 1 P:x -9.020 1.33 16 O + 4.94% 1 P:z -9.020 1.33 16 O + 4.77% 1 P:x -5.239 0.67 4 C + 3.80% 1 P:x -7.062 1.00 10 N + 3.20% 1 P:z -7.062 1.00 10 N + 3.17% 1 P:y -5.239 0.67 2 C + 3.01% 1 P:z -5.239 0.67 4 C + 2.94% 1 P:x -5.239 0.67 1 C + 2.70% 1 P:x -5.239 0.67 5 C + 2.55% 1 P:z -5.239 0.67 5 C + 2.52% 1 P:y -5.239 0.67 3 C + -2.33% 2 P:z 4.589 0.00 2 C + 2.10% 1 P:z -5.239 0.67 1 C + 1.86% 1 P:x -11.127 1.67 9 F + -1.49% 2 P:x 4.589 0.00 3 C + -1.39% 2 P:x 4.589 0.00 2 C + 1.24% 1 P:y -7.062 1.00 10 N + -1.16% 2 P:z 4.589 0.00 3 C + -0.969 0.00 99 A 16.00% 1 P:y -5.239 0.67 5 C + 15.67% 1 P:x -7.062 1.00 10 N + 15.44% 1 P:y -7.062 1.00 10 N + 15.22% 1 P:x -5.239 0.67 5 C + 14.85% 1 S -6.532 1.00 11 H + 5.92% 1 P:z -7.062 1.00 10 N + 5.04% 1 P:z -5.239 0.67 5 C + 3.32% 2 S 2.394 0.00 11 H + -2.07% 3 S 10.158 0.00 2 C + 1.96% 3 S 0.624 0.00 9 F + -1.96% 2 P:y 4.589 0.00 5 C + 1.59% 2 S -13.620 2.00 2 C + 1.55% 2 S 2.394 0.00 14 H + 1.49% 1 S -6.532 1.00 14 H + -1.42% 2 P:x 7.649 0.00 10 N + 1.34% 3 S 0.624 0.00 8 F + -1.20% 2 P:y 7.649 0.00 10 N + 1.19% 1 P:x -5.239 0.67 1 C + 1.12% 2 S 2.394 0.00 13 H + -1.10% 3 S 40.869 0.00 11 H + -1.06% 2 P:x 4.589 0.00 5 C + -0.422 0.00 100 A 15.31% 2 S 2.394 0.00 13 H + 14.88% 2 S 2.394 0.00 14 H + 13.30% 3 S 0.624 0.00 9 F + 11.12% 1 S -6.532 1.00 14 H + 11.12% 1 S -6.532 1.00 13 H + -9.81% 3 S 10.158 0.00 6 C + 6.44% 2 S 2.394 0.00 12 H + 6.44% 1 P:x -5.239 0.67 5 C + 5.26% 3 S 0.624 0.00 8 F + 5.15% 2 S 2.394 0.00 15 H + 4.74% 1 P:x -7.062 1.00 10 N + 4.69% 2 S 2.394 0.00 11 H + 4.13% 1 S -6.532 1.00 15 H + 3.33% 2 S -13.620 2.00 6 C + 2.02% 1 P:y -7.062 1.00 10 N + 1.86% 1 S -6.532 1.00 12 H + -1.35% 3 S 14.073 0.00 10 N + 1.26% 2 P:x 4.589 0.00 1 C + -1.25% 2 P:x 4.589 0.00 4 C + -1.17% 3 S 10.158 0.00 1 C + 1.05% 1 P:z -5.239 0.67 5 C + -1.04% 3 S 10.158 0.00 4 C + 1.04% 1 P:y -5.239 0.67 5 C + -1.03% 2 S -13.620 2.00 4 C + 0.123 0.00 101 A 50.14% 1 S -6.532 1.00 12 H + 38.58% 2 S 2.394 0.00 12 H + -24.17% 2 P:y 4.589 0.00 2 C + 13.71% 1 S -6.532 1.00 11 H + 9.68% 3 S 0.624 0.00 8 F + 8.32% 3 S 0.624 0.00 9 F + -6.24% 2 P:x 4.589 0.00 2 C + 6.13% 2 S 2.394 0.00 11 H + 5.59% 2 S 2.394 0.00 14 H + -5.39% 2 P:y 4.589 0.00 3 C + 4.85% 2 P:y 4.589 0.00 5 C + 4.84% 3 S 0.624 0.00 7 F + -4.79% 2 P:y 4.589 0.00 1 C + -4.32% 2 P:x 4.589 0.00 1 C + -2.41% 2 P:y 4.589 0.00 4 C + 2.21% 1 S -6.532 1.00 14 H + -1.69% 2 P:y 4.589 0.00 6 C + 1.29% 2 S 2.394 0.00 15 H + -1.27% 2 P:x 4.589 0.00 4 C + -1.22% 2 P:z 4.589 0.00 1 C + -1.07% 1 P:y -5.239 0.67 4 C + -1.06% 1 P:x -5.239 0.67 1 C + 1.05% 2 S 2.394 0.00 13 H + 0.470 0.00 102 A 49.07% 3 S 0.624 0.00 7 F + 37.37% 3 S 0.624 0.00 8 F + 10.81% 2 S 2.394 0.00 13 H + 7.96% 1 S -6.532 1.00 13 H + 7.44% 2 S 2.394 0.00 12 H + 7.26% 3 S 0.624 0.00 9 F + -5.26% 2 S -13.620 2.00 4 C + -4.78% 3 S 10.158 0.00 4 C + -4.67% 2 P:x 4.589 0.00 1 C + -4.52% 1 P:y -5.239 0.67 4 C + -4.49% 2 P:y 4.589 0.00 3 C + -4.48% 2 P:y 4.589 0.00 4 C + 4.00% 1 S -6.532 1.00 12 H + -3.97% 2 P:x 4.589 0.00 2 C + -3.69% 2 S 2.394 0.00 11 H + 3.18% 6 S 2.811 0.00 17 I + 3.08% 1 S -6.532 1.00 14 H + 2.94% 6 S 2.811 0.00 18 I + 2.73% 1 S -6.532 1.00 11 H + -2.28% 3 S 10.158 0.00 6 C + 1.90% 2 S 2.394 0.00 14 H + 1.71% 2 P:x 4.589 0.00 3 C + -1.54% 2 P:z 4.589 0.00 2 C + 1.49% 5 P:x 2.464 0.00 18 I + -1.49% 2 P:z 4.589 0.00 6 C + -1.29% 1 P:x -5.239 0.67 1 C + -1.27% 3 S 10.158 0.00 3 C + -1.07% 3 S 21.524 0.00 16 O + -1.04% 2 S -13.620 2.00 3 C + 0.536 0.00 103 A 16.33% 3 S 0.624 0.00 8 F + 12.58% 1 S -6.532 1.00 11 H + 12.11% 2 S 2.394 0.00 11 H + 9.64% 3 S 0.624 0.00 9 F + -9.13% 2 P:z 4.589 0.00 4 C + 8.43% 1 P:x -5.239 0.67 5 C + 7.33% 3 S 0.624 0.00 7 F + 6.91% 2 P:z 4.589 0.00 1 C + 6.23% 2 S 2.394 0.00 15 H + 4.59% 1 P:x -7.062 1.00 10 N + 4.44% 2 P:z 4.589 0.00 3 C + 4.27% 2 S 2.394 0.00 14 H + 3.73% 1 S -6.532 1.00 15 H + -3.64% 1 P:z -5.239 0.67 4 C + -3.40% 3 S 10.158 0.00 1 C + -3.32% 2 P:y 4.589 0.00 1 C + -3.19% 2 P:x 4.589 0.00 5 C + 3.03% 1 P:z -5.239 0.67 1 C + 2.83% 1 S -6.532 1.00 14 H + 2.76% 1 P:x -5.239 0.67 2 C + 2.66% 2 S -13.620 2.00 1 C + 2.51% 5 P:z 2.464 0.00 17 I + 2.47% 2 P:z 4.589 0.00 5 C + -2.24% 2 P:y 4.589 0.00 5 C + -2.05% 3 S 10.158 0.00 6 C + 1.89% 1 P:z -7.062 1.00 10 N + 1.70% 1 S -6.532 1.00 12 H + 1.57% 6 S 2.811 0.00 18 I + -1.51% 2 P:x 4.589 0.00 2 C + -1.39% 3 S 14.073 0.00 10 N + 1.28% 1 S -6.532 1.00 13 H + -1.27% 2 P:z 11.654 0.00 8 F + 1.22% 2 P:z 4.589 0.00 2 C + 1.17% 6 S 2.811 0.00 17 I + -1.06% 1 P:y -5.239 0.67 1 C + 1.05% 1 P:x -5.239 0.67 1 C + 0.769 0.00 104 A 16.15% 1 P:z -5.239 0.67 5 C + 13.99% 1 P:x -5.239 0.67 5 C + 7.92% 1 P:x -7.062 1.00 10 N + 7.60% 1 P:x -5.239 0.67 1 C + 7.58% 1 P:z -7.062 1.00 10 N + 6.31% 1 S -6.532 1.00 14 H + 5.64% 2 S 2.394 0.00 14 H + 5.36% 1 P:z -5.239 0.67 1 C + 5.01% 1 P:y -5.239 0.67 5 C + 3.45% 2 P:z 4.589 0.00 2 C + 3.44% 2 S 2.394 0.00 11 H + -3.36% 2 P:z 4.589 0.00 1 C + 3.35% 1 P:y -7.062 1.00 10 N + 3.28% 3 S 0.624 0.00 7 F + -3.23% 2 P:x 4.589 0.00 1 C + 3.17% 1 P:z -5.239 0.67 2 C + -3.02% 2 P:y 4.589 0.00 1 C + 2.78% 2 S 2.394 0.00 13 H + -2.41% 2 P:y 4.589 0.00 6 C + 2.41% 6 S 2.811 0.00 18 I + 2.32% 1 P:y -5.239 0.67 1 C + -2.28% 2 P:x 4.589 0.00 5 C + -2.06% 2 P:z 4.589 0.00 6 C + 1.77% 5 P:z 2.464 0.00 17 I + -1.58% 2 P:z 7.649 0.00 10 N + 1.52% 5 P:x 2.464 0.00 18 I + -1.52% 2 P:z 4.589 0.00 4 C + -1.41% 2 P:x 7.649 0.00 10 N + 1.35% 1 S -6.532 1.00 13 H + 1.32% 1 S -6.532 1.00 11 H + 1.14% 3 D:xz 5.015 0.00 18 I + 1.14% 3 D:yz 5.015 0.00 18 I + 1.11% 1 P:x -5.239 0.67 4 C + -1.04% 2 P:y 7.649 0.00 10 N + + + *** SPIN 2 *** + + + E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment + ------------------------------------------------------------------------------------- + + -23.066 1.00 62 A 45.94% 2 S -18.450 2.00 10 N + 29.97% 2 S -13.620 2.00 5 C + 5.12% 1 P:z -7.062 1.00 10 N + 4.76% 2 S -13.620 2.00 1 C + 4.71% 1 P:y -7.062 1.00 10 N + 2.68% 1 P:z -5.239 0.67 5 C + 2.57% 1 P:y -5.239 0.67 5 C + 1.08% 2 S -13.620 2.00 2 C + -21.127 1.00 63 A 31.85% 2 S -13.620 2.00 1 C + 28.84% 2 S -13.620 2.00 2 C + 5.32% 1 P:z -5.239 0.67 5 C + 4.88% 2 S -18.450 2.00 10 N + 4.80% 2 S -13.620 2.00 3 C + 4.23% 1 S -6.532 1.00 11 H + 4.10% 1 P:y -5.239 0.67 5 C + 3.35% 1 P:z -5.239 0.67 3 C + 3.06% 1 S -6.532 1.00 12 H + 2.36% 1 P:x -5.239 0.67 3 C + 1.92% 2 S -23.838 2.00 16 O + 1.47% 1 P:x -5.239 0.67 1 C + 1.45% 1 P:x -5.239 0.67 2 C + -1.02% 2 P:z 4.589 0.00 5 C + -18.858 1.00 64 A 17.23% 2 S -13.620 2.00 4 C + 13.14% 2 S -13.620 2.00 3 C + 7.37% 2 S -13.620 2.00 1 C + 6.21% 1 P:x -11.127 1.67 9 F + 4.70% 1 P:y -5.239 0.67 4 C + 4.33% 2 S -23.838 2.00 16 O + 4.19% 1 P:z -11.127 1.67 8 F + 3.45% 1 P:x -5.239 0.67 3 C + 3.18% 1 P:y -11.127 1.67 7 F + 3.14% 2 S -29.785 2.00 8 F + 3.10% 2 S -29.785 2.00 9 F + 2.73% 2 S -29.785 2.00 7 F + 2.71% 1 P:y -11.127 1.67 8 F + 2.25% 1 P:y -5.239 0.67 3 C + 2.09% 1 P:y -5.239 0.67 5 C + 2.09% 1 P:z -5.239 0.67 5 C + 2.06% 2 S -13.620 2.00 5 C + 1.89% 1 P:z -11.127 1.67 7 F + 1.81% 1 P:z -5.239 0.67 3 C + 1.57% 1 S -6.532 1.00 11 H + 1.46% 1 P:z -5.239 0.67 2 C + 1.29% 3 S 10.158 0.00 4 C + 1.10% 1 P:y -5.239 0.67 2 C + 1.04% 2 S -18.450 2.00 10 N + -18.665 1.00 65 A 47.87% 5 S -17.236 2.00 17 I + 47.62% 5 S -17.236 2.00 18 I + 1.01% 4 P:z -6.915 1.67 18 I + -17.524 1.00 66 A 13.94% 2 S -13.620 2.00 2 C + 5.93% 2 S -13.620 2.00 4 C + 5.87% 2 S -13.620 2.00 1 C + 5.16% 1 P:x -11.127 1.67 9 F + 5.02% 1 P:y -5.239 0.67 3 C + 4.70% 1 P:z -11.127 1.67 8 F + 4.62% 1 S -6.532 1.00 12 H + 4.56% 2 S -13.620 2.00 5 C + 3.86% 1 P:z -5.239 0.67 1 C + 3.71% 1 P:y -5.239 0.67 5 C + 3.23% 1 P:x -5.239 0.67 1 C + 3.08% 1 P:z -11.127 1.67 7 F + 3.08% 1 P:z -5.239 0.67 3 C + 2.98% 1 P:y -11.127 1.67 7 F + 2.82% 2 S -13.620 2.00 3 C + 2.72% 1 P:z -5.239 0.67 5 C + 2.52% 2 S -29.785 2.00 7 F + 2.33% 1 P:z -5.239 0.67 2 C + 1.77% 1 P:x -11.127 1.67 7 F + 1.75% 1 S -6.532 1.00 11 H + 1.72% 2 S -13.620 2.00 6 C + 1.65% 3 S 10.158 0.00 4 C + 1.59% 2 S -29.785 2.00 9 F + 1.50% 2 S -29.785 2.00 8 F + 1.36% 2 S -18.450 2.00 10 N + 1.25% 1 P:x -5.239 0.67 2 C + -16.879 1.00 67 A 44.67% 2 S -13.620 2.00 6 C + 15.65% 1 S -6.532 1.00 13 H + 15.47% 1 S -6.532 1.00 14 H + 15.27% 1 S -6.532 1.00 15 H + 1.59% 1 P:y 11.051 0.00 14 H + 1.33% 1 P:z 11.051 0.00 13 H + 1.17% 1 P:y 11.051 0.00 15 H + -16.715 1.00 68 A 48.63% 5 S -17.236 2.00 18 I + 48.44% 5 S -17.236 2.00 17 I + -15.693 1.00 69 A 15.26% 1 P:y -5.239 0.67 4 C + 10.75% 1 P:z -11.127 1.67 8 F + 7.62% 1 P:y -5.239 0.67 3 C + 7.31% 1 P:x -11.127 1.67 7 F + 6.29% 1 P:y -11.127 1.67 9 F + 5.28% 2 S -13.620 2.00 2 C + 5.01% 1 P:z -11.127 1.67 7 F + 4.95% 1 S -6.532 1.00 12 H + 4.33% 2 S -13.620 2.00 3 C + 4.15% 1 P:x -11.127 1.67 9 F + 3.36% 1 P:y -5.239 0.67 2 C + 2.79% 1 S -6.532 1.00 11 H + 2.58% 1 P:x -5.239 0.67 4 C + 2.44% 2 P:y 4.589 0.00 4 C + 1.92% 1 P:y -9.020 1.33 16 O + 1.60% 1 P:x -5.239 0.67 1 C + 1.22% 2 S -23.838 2.00 16 O + 1.14% 3 S 10.158 0.00 4 C + 1.12% 1 P:z -5.239 0.67 1 C + 1.02% 2 S -29.785 2.00 7 F + 1.01% 1 P:x -5.239 0.67 3 C + -14.971 1.00 70 A 36.02% 1 P:x -11.127 1.67 9 F + 13.24% 1 P:z -11.127 1.67 7 F + 11.87% 1 P:x -5.239 0.67 4 C + 8.94% 1 P:z -11.127 1.67 8 F + 6.26% 1 P:x -11.127 1.67 8 F + 4.45% 2 P:x 4.589 0.00 4 C + 3.76% 2 S -29.785 2.00 9 F + 2.72% 1 P:z -11.127 1.67 9 F + 2.12% 1 P:y -11.127 1.67 7 F + 1.42% 1 P:z -5.239 0.67 4 C + 1.39% 1 P:y -5.239 0.67 4 C + -14.942 1.00 71 A 19.61% 1 P:z -11.127 1.67 8 F + 17.08% 1 P:y -11.127 1.67 7 F + 12.52% 1 P:z -5.239 0.67 4 C + 10.56% 1 P:y -11.127 1.67 8 F + 7.87% 1 P:x -11.127 1.67 7 F + 7.84% 1 P:z -11.127 1.67 9 F + 5.35% 2 P:z 4.589 0.00 4 C + 3.63% 1 P:z -11.127 1.67 7 F + 3.08% 2 S -29.785 2.00 8 F + 2.74% 2 S -29.785 2.00 7 F + 1.53% 1 P:x -11.127 1.67 8 F + 1.17% 1 P:x -5.239 0.67 4 C + -13.822 1.00 72 A 13.96% 1 P:y -5.239 0.67 1 C + 10.89% 1 P:z -5.239 0.67 1 C + 10.76% 2 S -13.620 2.00 5 C + 8.43% 1 P:x -5.239 0.67 2 C + 8.29% 1 S -6.532 1.00 11 H + 4.43% 1 S -6.532 1.00 12 H + 4.03% 1 P:z -5.239 0.67 5 C + 3.82% 1 P:y -5.239 0.67 2 C + 3.21% 1 P:z -5.239 0.67 2 C + 3.20% 2 S -13.620 2.00 3 C + 2.88% 2 S -13.620 2.00 1 C + 2.88% 2 S -23.838 2.00 16 O + 2.56% 1 P:y -5.239 0.67 5 C + 2.36% 2 S -18.450 2.00 10 N + 2.26% 1 P:z -9.020 1.33 16 O + 1.88% 2 P:z 4.589 0.00 1 C + 1.70% 1 P:x -5.239 0.67 1 C + 1.29% 1 P:y -5.239 0.67 3 C + 1.16% 1 P:x -9.020 1.33 16 O + 1.08% 2 P:z 4.589 0.00 2 C + -13.540 1.00 73 A 12.67% 1 S -6.532 1.00 11 H + 10.13% 1 P:y -5.239 0.67 1 C + 8.10% 1 P:x -5.239 0.67 1 C + 7.80% 1 P:z -5.239 0.67 2 C + 7.45% 1 P:y -5.239 0.67 2 C + 5.01% 1 P:y -5.239 0.67 3 C + 4.92% 1 P:x -11.127 1.67 7 F + 3.73% 1 S -6.532 1.00 12 H + 2.75% 2 S -13.620 2.00 3 C + 2.71% 1 P:y -5.239 0.67 4 C + 2.67% 1 P:z -9.020 1.33 16 O + 2.58% 1 P:z -11.127 1.67 7 F + 2.57% 1 P:y -11.127 1.67 9 F + 2.24% 1 P:x -5.239 0.67 2 C + 2.17% 1 P:y -5.239 0.67 5 C + 2.00% 1 P:z -5.239 0.67 1 C + 1.99% 2 P:y 4.589 0.00 3 C + 1.95% 1 P:y -11.127 1.67 8 F + 1.93% 1 P:z -5.239 0.67 3 C + 1.72% 1 P:y -9.020 1.33 16 O + 1.69% 1 P:x -5.239 0.67 5 C + 1.42% 2 S -23.838 2.00 16 O + 1.16% 2 P:z 4.589 0.00 2 C + -11.694 1.00 74 A 23.49% 1 P:y -11.127 1.67 7 F + 14.65% 1 P:y -11.127 1.67 8 F + 14.20% 1 P:x -11.127 1.67 8 F + 7.27% 1 P:z -11.127 1.67 9 F + 7.06% 1 S -6.532 1.00 12 H + 4.24% 1 P:x -5.239 0.67 2 C + 4.17% 1 P:z -11.127 1.67 8 F + 3.45% 1 P:x -11.127 1.67 9 F + 3.41% 1 P:x -9.020 1.33 16 O + 2.30% 1 P:y -5.239 0.67 2 C + 2.30% 1 S -6.532 1.00 11 H + 1.16% 1 P:z -5.239 0.67 1 C + 1.13% 1 P:y -5.239 0.67 1 C + -11.670 1.00 75 A 21.38% 1 P:z -11.127 1.67 9 F + 18.39% 1 P:x -11.127 1.67 8 F + 12.44% 1 P:y -11.127 1.67 8 F + 9.88% 1 P:x -9.020 1.33 16 O + 5.72% 2 S -23.838 2.00 16 O + 4.62% 1 P:z -9.020 1.33 16 O + 4.16% 1 P:y -9.020 1.33 16 O + 3.21% 1 P:x -11.127 1.67 7 F + 3.13% 1 P:x -11.127 1.67 9 F + 2.62% 1 P:z -11.127 1.67 7 F + 2.27% 1 P:z -5.239 0.67 3 C + 1.35% 1 P:x -5.239 0.67 2 C + 1.22% 1 P:y -11.127 1.67 9 F + 1.17% 2 P:z 4.589 0.00 3 C + -11.627 1.00 76 A 29.79% 1 P:y -11.127 1.67 9 F + 15.34% 1 P:z -11.127 1.67 7 F + 10.17% 1 P:x -11.127 1.67 7 F + 8.63% 1 P:z -11.127 1.67 9 F + 7.99% 1 P:y -11.127 1.67 8 F + 3.85% 1 P:z -9.020 1.33 16 O + 2.79% 1 P:y -9.020 1.33 16 O + 2.08% 2 S -23.838 2.00 16 O + 1.75% 1 P:x -11.127 1.67 8 F + 1.74% 1 S -6.532 1.00 12 H + 1.59% 1 P:x -5.239 0.67 1 C + 1.57% 1 P:x -9.020 1.33 16 O + 1.52% 1 P:z -5.239 0.67 2 C + 1.32% 1 P:x -5.239 0.67 3 C + 1.19% 1 P:y -5.239 0.67 3 C + -11.130 1.00 77 A 12.88% 1 P:y -11.127 1.67 9 F + 9.54% 1 P:x -11.127 1.67 7 F + 9.47% 1 P:x -11.127 1.67 8 F + 7.35% 1 P:x -9.020 1.33 16 O + 6.74% 1 P:x -5.239 0.67 3 C + 6.10% 1 P:z -11.127 1.67 8 F + 5.90% 1 P:z -5.239 0.67 3 C + 5.61% 1 P:z -11.127 1.67 7 F + 4.98% 1 P:z -11.127 1.67 9 F + 4.12% 1 P:x -11.127 1.67 9 F + 4.08% 1 P:z -9.020 1.33 16 O + 3.89% 1 S -6.532 1.00 15 H + 2.73% 1 S -6.532 1.00 13 H + 2.24% 1 P:z -5.239 0.67 2 C + 2.23% 1 P:z -5.239 0.67 6 C + 1.77% 1 P:y -5.239 0.67 3 C + 1.75% 1 P:x -5.239 0.67 2 C + 1.44% 1 P:y -9.020 1.33 16 O + 1.20% 1 P:y -5.239 0.67 6 C + -11.068 1.00 78 A 9.51% 1 P:y -5.239 0.67 2 C + 9.21% 1 P:z -9.020 1.33 16 O + 9.21% 1 S -6.532 1.00 12 H + 8.24% 1 P:x -9.020 1.33 16 O + 6.77% 1 S -6.532 1.00 11 H + 5.21% 2 S -23.838 2.00 16 O + 4.34% 1 P:x -11.127 1.67 8 F + 4.00% 1 P:x -5.239 0.67 3 C + 3.95% 1 P:y -5.239 0.67 1 C + 3.41% 1 P:z -5.239 0.67 3 C + 2.97% 1 P:x -11.127 1.67 9 F + 2.62% 1 P:z -11.127 1.67 9 F + 2.53% 1 P:y -5.239 0.67 6 C + 2.21% 1 P:y -9.020 1.33 16 O + 2.19% 1 S -6.532 1.00 14 H + 2.08% 2 S -13.620 2.00 5 C + 1.98% 2 P:z 4.589 0.00 3 C + 1.62% 1 P:y -11.127 1.67 9 F + 1.61% 2 P:x 4.589 0.00 3 C + 1.44% 1 P:x -5.239 0.67 2 C + 1.28% 1 P:z -5.239 0.67 5 C + 1.26% 2 P:y 4.589 0.00 2 C + 1.23% 1 P:x -11.127 1.67 7 F + -10.833 1.00 79 A 25.50% 1 S -6.532 1.00 15 H + 15.71% 1 P:z -5.239 0.67 6 C + 12.00% 1 S -6.532 1.00 13 H + 10.66% 1 P:y -5.239 0.67 6 C + 3.11% 1 P:x -5.239 0.67 5 C + 3.05% 1 P:z -11.127 1.67 8 F + 2.90% 1 P:x -11.127 1.67 7 F + 2.37% 1 P:y -11.127 1.67 7 F + 2.08% 1 P:z -9.020 1.33 16 O + 2.02% 1 S -6.532 1.00 14 H + 1.97% 1 P:z -11.127 1.67 9 F + 1.74% 1 P:x -5.239 0.67 1 C + 1.62% 1 P:z -5.239 0.67 3 C + 1.58% 1 P:y -11.127 1.67 8 F + 1.40% 1 P:x -7.062 1.00 10 N + 1.32% 1 P:x -9.020 1.33 16 O + 1.32% 1 P:x -5.239 0.67 3 C + 1.29% 1 P:z -11.127 1.67 7 F + 1.08% 1 P:x -5.239 0.67 6 C + -10.786 1.00 80 A 30.83% 1 S -6.532 1.00 14 H + 19.36% 1 S -6.532 1.00 13 H + 18.52% 1 P:y -5.239 0.67 6 C + 10.02% 1 P:x -5.239 0.67 6 C + 8.29% 1 P:z -5.239 0.67 6 C + 1.57% 1 S -6.532 1.00 15 H + 1.48% 1 P:y -11.127 1.67 8 F + -10.603 1.00 81 A 18.63% 1 P:y -11.127 1.67 8 F + 16.19% 1 P:x -11.127 1.67 7 F + 9.95% 1 P:y -11.127 1.67 9 F + 9.52% 1 P:z -11.127 1.67 8 F + 9.07% 1 P:y -11.127 1.67 7 F + 8.89% 1 P:z -11.127 1.67 7 F + 4.42% 1 P:z -11.127 1.67 9 F + 3.43% 1 S -6.532 1.00 15 H + 3.23% 1 P:z -5.239 0.67 6 C + 2.98% 1 P:x -9.020 1.33 16 O + 2.95% 1 S -6.532 1.00 13 H + 1.21% 1 P:z -9.020 1.33 16 O + 1.16% 1 P:x -11.127 1.67 9 F + -10.322 1.00 82 A 20.32% 1 P:y -11.127 1.67 9 F + 19.31% 1 P:x -11.127 1.67 8 F + 8.18% 1 P:z -11.127 1.67 9 F + 8.06% 1 P:x -9.020 1.33 16 O + 5.82% 1 P:z -9.020 1.33 16 O + 4.65% 1 P:x -5.239 0.67 3 C + 3.68% 1 P:z -5.239 0.67 3 C + 3.24% 1 P:y -11.127 1.67 8 F + 2.83% 1 P:z -5.239 0.67 2 C + 2.41% 1 P:x -5.239 0.67 2 C + 2.17% 1 P:x -5.239 0.67 1 C + 1.86% 1 P:z -11.127 1.67 8 F + 1.83% 1 P:y -5.239 0.67 6 C + 1.81% 1 P:z -5.239 0.67 1 C + 1.59% 1 P:y -9.020 1.33 16 O + 1.46% 1 P:x -5.239 0.67 5 C + 1.26% 1 P:y -5.239 0.67 3 C + 1.26% 1 S -6.532 1.00 15 H + 1.13% 1 P:z -5.239 0.67 5 C + 1.13% 1 S -6.532 1.00 14 H + -10.137 1.00 83 A 22.93% 1 P:z -11.127 1.67 9 F + 20.01% 1 P:z -11.127 1.67 7 F + 16.58% 1 P:x -11.127 1.67 7 F + 16.53% 1 P:x -11.127 1.67 8 F + 7.37% 1 P:y -11.127 1.67 8 F + 3.17% 1 P:y -11.127 1.67 9 F + 2.87% 1 P:z -11.127 1.67 8 F + 2.64% 1 P:x -11.127 1.67 9 F + 2.29% 1 P:y -11.127 1.67 7 F + 1.22% 1 P:x -9.020 1.33 16 O + -10.036 1.00 84 A 21.21% 1 P:y -11.127 1.67 7 F + 9.36% 1 S -6.532 1.00 12 H + 8.98% 1 P:z -9.020 1.33 16 O + 8.38% 1 P:y -5.239 0.67 3 C + 6.61% 1 P:x -11.127 1.67 7 F + 6.10% 1 P:y -11.127 1.67 9 F + 4.81% 1 P:y -5.239 0.67 2 C + 4.17% 1 P:y -11.127 1.67 8 F + 3.97% 1 P:y -9.020 1.33 16 O + 2.42% 1 P:x -11.127 1.67 9 F + 2.09% 2 P:y 4.589 0.00 3 C + 1.98% 1 S -6.532 1.00 11 H + 1.73% 2 S -13.620 2.00 4 C + 1.65% 1 P:x -5.239 0.67 3 C + 1.44% 1 P:y -5.239 0.67 4 C + 1.21% 1 P:x -5.239 0.67 1 C + -9.795 1.00 85 A 15.01% 1 P:x -5.239 0.67 5 C + 11.80% 1 P:z -5.239 0.67 5 C + 10.31% 1 P:x -7.062 1.00 10 N + 8.01% 1 P:x -5.239 0.67 1 C + 7.72% 1 P:z -7.062 1.00 10 N + 7.70% 1 P:x -9.020 1.33 16 O + 7.36% 1 P:z -5.239 0.67 1 C + 5.32% 1 P:z -9.020 1.33 16 O + 4.47% 1 P:y -5.239 0.67 5 C + 3.21% 1 P:y -7.062 1.00 10 N + 2.58% 1 P:x -5.239 0.67 3 C + 2.17% 1 P:y -5.239 0.67 1 C + 2.13% 1 P:z -5.239 0.67 3 C + 1.35% 4 P:x -6.915 1.67 18 I + 1.32% 1 P:y -9.020 1.33 16 O + -9.444 1.00 86 A 24.45% 4 P:z -6.915 1.67 18 I + 23.04% 4 P:z -6.915 1.67 17 I + 12.18% 4 P:x -6.915 1.67 17 I + 11.08% 4 P:y -6.915 1.67 17 I + 10.87% 4 P:x -6.915 1.67 18 I + 10.71% 4 P:y -6.915 1.67 18 I + 2.06% 5 S -17.236 2.00 18 I + 1.99% 5 S -17.236 2.00 17 I + -9.146 1.00 87 A 29.31% 2 S -18.450 2.00 10 N + 26.17% 1 P:y -7.062 1.00 10 N + 24.93% 1 P:z -7.062 1.00 10 N + 4.05% 2 P:z 4.589 0.00 5 C + 3.54% 2 P:y 4.589 0.00 5 C + 2.22% 1 P:x -7.062 1.00 10 N + 1.70% 2 S -13.620 2.00 5 C + 1.28% 1 P:y -5.239 0.67 1 C + -8.718 1.00 88 A 22.92% 1 P:x -7.062 1.00 10 N + 19.25% 1 P:y -7.062 1.00 10 N + 16.00% 1 P:y -5.239 0.67 5 C + 15.58% 1 P:x -5.239 0.67 5 C + 9.04% 1 P:z -7.062 1.00 10 N + 5.00% 1 P:z -5.239 0.67 5 C + 4.05% 1 S -6.532 1.00 11 H + -7.796 1.00 89 A 17.98% 4 P:x -6.915 1.67 18 I + 17.29% 4 P:x -6.915 1.67 17 I + 12.05% 4 P:z -6.915 1.67 17 I + 7.97% 1 P:x -7.062 1.00 10 N + 7.95% 4 P:z -6.915 1.67 18 I + 4.80% 1 P:z -7.062 1.00 10 N + 4.10% 1 P:z -5.239 0.67 2 C + 3.97% 1 P:x -5.239 0.67 2 C + 3.48% 1 P:x -9.020 1.33 16 O + 3.33% 1 P:x -5.239 0.67 1 C + 2.65% 1 P:x -5.239 0.67 5 C + 2.50% 1 P:z -5.239 0.67 1 C + 2.50% 1 P:z -9.020 1.33 16 O + 1.63% 1 P:z -5.239 0.67 5 C + 1.54% 1 P:y -7.062 1.00 10 N + 1.39% 1 P:y -5.239 0.67 2 C + -7.711 1.00 90 A 37.71% 4 P:y -6.915 1.67 18 I + 36.78% 4 P:y -6.915 1.67 17 I + 6.41% 4 P:z -6.915 1.67 17 I + 6.07% 4 P:z -6.915 1.67 18 I + 5.63% 4 P:x -6.915 1.67 18 I + 5.55% 4 P:x -6.915 1.67 17 I + -7.554 1.00 91 A 13.67% 4 P:x -6.915 1.67 17 I + 12.05% 4 P:x -6.915 1.67 18 I + 8.73% 4 P:z -6.915 1.67 18 I + 7.10% 1 P:x -5.239 0.67 1 C + 7.05% 1 P:z -5.239 0.67 1 C + 6.66% 1 P:x -5.239 0.67 2 C + 6.60% 1 P:z -5.239 0.67 2 C + 6.58% 1 P:x -7.062 1.00 10 N + 6.48% 4 P:z -6.915 1.67 17 I + 5.07% 1 P:z -7.062 1.00 10 N + 2.63% 1 P:x -9.020 1.33 16 O + 2.31% 1 P:y -7.062 1.00 10 N + 2.00% 1 P:z -9.020 1.33 16 O + 1.89% 1 P:y -5.239 0.67 1 C + 1.76% 1 P:y -5.239 0.67 2 C + 1.39% 1 P:x -5.239 0.67 5 C + 1.25% 1 P:z -5.239 0.67 5 C + -6.888 1.00 92 A 63.53% 1 P:y -9.020 1.33 16 O + 9.22% 1 P:z -9.020 1.33 16 O + 4.05% 1 P:y -5.239 0.67 4 C + 3.31% 2 S -13.620 2.00 4 C + 2.25% 1 P:y -11.127 1.67 8 F + 2.22% 1 P:y -5.239 0.67 2 C + 1.95% 1 P:z -5.239 0.67 2 C + 1.56% 1 P:y -11.127 1.67 9 F + 1.54% 2 S -13.620 2.00 2 C + 1.19% 1 D:xy 33.824 0.00 3 C + 1.06% 2 P:y 4.589 0.00 4 C + -6.285 1.00 93 A 36.06% 4 P:x -6.915 1.67 17 I + 36.04% 4 P:x -6.915 1.67 18 I + 12.33% 4 P:z -6.915 1.67 18 I + 10.52% 4 P:z -6.915 1.67 17 I + 1.60% 4 P:y -6.915 1.67 18 I + 1.50% 4 P:y -6.915 1.67 17 I + -6.263 1.00 94 A 37.02% 4 P:y -6.915 1.67 17 I + 35.85% 4 P:y -6.915 1.67 18 I + 13.03% 4 P:z -6.915 1.67 18 I + 12.27% 4 P:z -6.915 1.67 17 I + -4.689 0.00 95 A 17.08% 4 P:z -6.915 1.67 17 I + 13.73% 4 P:z -6.915 1.67 18 I + 8.16% 4 P:x -6.915 1.67 18 I + 7.07% 1 P:x -5.239 0.67 6 C + 6.18% 4 P:y -6.915 1.67 17 I + 6.15% 4 P:y -6.915 1.67 18 I + 4.74% 4 P:x -6.915 1.67 17 I + 3.79% 1 P:x -9.020 1.33 16 O + 3.73% 1 P:z -5.239 0.67 2 C + 3.68% 1 P:x -5.239 0.67 2 C + 2.75% 1 P:z -9.020 1.33 16 O + 2.61% 1 P:z -5.239 0.67 6 C + 2.35% 1 P:x -5.239 0.67 3 C + 2.20% 1 P:z -5.239 0.67 3 C + 2.06% 1 P:z -5.239 0.67 1 C + 2.03% 1 P:x -5.239 0.67 1 C + 1.54% 1 P:x -7.062 1.00 10 N + 1.05% 1 P:y -5.239 0.67 2 C + 1.02% 1 P:z -7.062 1.00 10 N + -4.565 0.00 96 A 11.42% 1 P:x -5.239 0.67 6 C + 10.16% 4 P:z -6.915 1.67 18 I + 8.49% 4 P:z -6.915 1.67 17 I + 7.32% 4 P:x -6.915 1.67 17 I + 5.57% 4 P:y -6.915 1.67 18 I + 5.01% 4 P:y -6.915 1.67 17 I + 4.90% 1 P:x -9.020 1.33 16 O + 4.83% 4 P:x -6.915 1.67 18 I + 4.56% 1 P:x -5.239 0.67 2 C + 4.55% 1 P:z -5.239 0.67 2 C + 4.23% 1 P:z -5.239 0.67 6 C + 3.52% 1 P:z -9.020 1.33 16 O + 3.04% 1 P:x -5.239 0.67 3 C + 2.55% 1 P:z -5.239 0.67 1 C + 2.55% 1 P:x -5.239 0.67 1 C + 2.52% 1 P:z -5.239 0.67 3 C + 2.18% 1 P:x -7.062 1.00 10 N + 1.72% 1 P:z -7.062 1.00 10 N + 1.24% 1 P:y -5.239 0.67 2 C + 1.03% 1 P:y -5.239 0.67 6 C + -3.339 0.00 97 A 38.87% 1 P:x -5.239 0.67 6 C + 14.16% 1 P:z -5.239 0.67 6 C + 5.88% 1 P:x -5.239 0.67 3 C + 5.56% 1 P:x -5.239 0.67 1 C + 4.61% 1 P:z -5.239 0.67 1 C + 4.36% 1 P:x -9.020 1.33 16 O + 4.14% 1 P:z -5.239 0.67 3 C + 3.42% 1 P:z -9.020 1.33 16 O + 3.10% 1 P:y -5.239 0.67 6 C + 1.46% 1 P:x 11.051 0.00 15 H + 1.45% 1 P:x -7.062 1.00 10 N + 1.34% 1 P:x 11.051 0.00 14 H + 1.31% 1 P:z -7.062 1.00 10 N + 1.29% 1 P:x 11.051 0.00 13 H + 1.08% 1 P:y -5.239 0.67 1 C + 1.05% 1 P:y -5.239 0.67 3 C + -1.503 0.00 98 A 14.17% 1 P:z -5.239 0.67 2 C + 13.62% 1 P:x -5.239 0.67 3 C + 12.92% 1 P:x -5.239 0.67 2 C + 10.52% 1 P:z -5.239 0.67 3 C + 5.29% 1 P:x -9.020 1.33 16 O + 4.86% 1 P:x -5.239 0.67 4 C + 4.63% 1 P:z -9.020 1.33 16 O + 4.04% 1 P:x -7.062 1.00 10 N + 3.41% 1 P:z -7.062 1.00 10 N + 3.22% 1 P:y -5.239 0.67 2 C + 3.01% 1 P:z -5.239 0.67 4 C + 2.99% 1 P:x -5.239 0.67 5 C + 2.89% 1 P:z -5.239 0.67 5 C + 2.72% 1 P:x -5.239 0.67 1 C + -2.30% 2 P:z 4.589 0.00 2 C + 2.21% 1 P:y -5.239 0.67 3 C + 1.92% 1 P:z -5.239 0.67 1 C + 1.86% 1 P:x -11.127 1.67 9 F + -1.52% 2 P:x 4.589 0.00 3 C + 1.51% 1 P:x -5.239 0.67 6 C + 1.32% 1 P:y -7.062 1.00 10 N + -1.26% 2 P:x 4.589 0.00 2 C + -1.15% 2 P:z 4.589 0.00 3 C + 1.03% 1 P:y -5.239 0.67 5 C + -0.954 0.00 99 A 16.37% 1 P:y -5.239 0.67 5 C + 16.08% 1 P:x -7.062 1.00 10 N + 15.82% 1 P:y -7.062 1.00 10 N + 15.70% 1 P:x -5.239 0.67 5 C + 14.95% 1 S -6.532 1.00 11 H + 6.07% 1 P:z -7.062 1.00 10 N + 5.25% 1 P:z -5.239 0.67 5 C + 2.97% 2 S 2.394 0.00 11 H + -2.05% 3 S 10.158 0.00 2 C + -2.01% 2 P:y 4.589 0.00 5 C + 1.70% 3 S 0.624 0.00 9 F + 1.65% 2 S -13.620 2.00 2 C + -1.49% 2 P:x 7.649 0.00 10 N + 1.31% 3 S 0.624 0.00 8 F + -1.25% 2 P:y 7.649 0.00 10 N + 1.17% 2 S 2.394 0.00 14 H + 1.17% 1 P:x -5.239 0.67 1 C + -1.08% 3 S 40.869 0.00 11 H + -1.08% 2 P:x 4.589 0.00 5 C + 1.04% 1 S -6.532 1.00 14 H + -0.337 0.00 100 A 14.70% 2 S 2.394 0.00 13 H + 14.70% 3 S 0.624 0.00 9 F + 14.16% 2 S 2.394 0.00 14 H + 9.25% 1 S -6.532 1.00 14 H + 9.18% 1 S -6.532 1.00 13 H + -9.03% 3 S 10.158 0.00 6 C + 7.80% 2 S 2.394 0.00 12 H + 7.50% 3 S 0.624 0.00 8 F + 6.33% 1 P:x -5.239 0.67 5 C + 5.95% 2 S 2.394 0.00 11 H + 4.76% 2 S 2.394 0.00 15 H + 4.51% 1 P:x -7.062 1.00 10 N + 3.62% 2 S -13.620 2.00 6 C + 3.05% 1 S -6.532 1.00 15 H + 2.46% 1 S -6.532 1.00 12 H + 1.69% 1 P:y -7.062 1.00 10 N + -1.59% 3 S 14.073 0.00 10 N + 1.41% 2 P:z 4.589 0.00 1 C + -1.37% 3 S 10.158 0.00 1 C + 1.34% 2 P:x 4.589 0.00 1 C + -1.34% 3 S 10.158 0.00 4 C + -1.31% 2 S -13.620 2.00 4 C + -1.26% 2 P:x 4.589 0.00 4 C + -1.08% 3 S 10.158 0.00 5 C + 0.134 0.00 101 A 49.33% 1 S -6.532 1.00 12 H + 38.48% 2 S 2.394 0.00 12 H + -24.28% 2 P:y 4.589 0.00 2 C + 13.73% 1 S -6.532 1.00 11 H + 10.21% 3 S 0.624 0.00 8 F + 8.40% 3 S 0.624 0.00 9 F + 6.25% 2 S 2.394 0.00 11 H + -6.14% 2 P:x 4.589 0.00 2 C + 5.82% 2 S 2.394 0.00 14 H + -5.51% 2 P:y 4.589 0.00 3 C + 5.13% 3 S 0.624 0.00 7 F + 4.90% 2 P:y 4.589 0.00 5 C + -4.82% 2 P:y 4.589 0.00 1 C + -4.27% 2 P:x 4.589 0.00 1 C + -2.50% 2 P:y 4.589 0.00 4 C + 2.18% 1 S -6.532 1.00 14 H + -1.80% 2 P:y 4.589 0.00 6 C + 1.27% 2 S 2.394 0.00 15 H + -1.24% 2 P:x 4.589 0.00 4 C + -1.21% 2 P:z 4.589 0.00 1 C + -1.11% 1 P:y -5.239 0.67 4 C + -1.03% 1 P:x -5.239 0.67 1 C + 0.490 0.00 102 A 56.55% 3 S 0.624 0.00 7 F + 19.36% 3 S 0.624 0.00 8 F + 12.36% 3 S 0.624 0.00 9 F + 9.10% 1 S -6.532 1.00 11 H + 9.08% 2 S 2.394 0.00 13 H + 5.34% 1 S -6.532 1.00 13 H + -4.90% 2 S -13.620 2.00 4 C + 4.60% 2 S 2.394 0.00 12 H + -4.47% 2 P:x 4.589 0.00 1 C + -4.35% 3 S 10.158 0.00 4 C + -4.02% 1 P:y -5.239 0.67 4 C + -3.70% 2 P:y 4.589 0.00 3 C + -3.48% 2 P:y 4.589 0.00 4 C + -2.69% 2 P:z 4.589 0.00 2 C + -2.28% 2 P:z 4.589 0.00 6 C + 2.23% 5 P:x 2.464 0.00 18 I + -2.01% 2 P:x 4.589 0.00 2 C + 1.96% 1 S -6.532 1.00 12 H + 1.56% 6 S 2.811 0.00 17 I + 1.45% 1 P:x -5.239 0.67 3 C + -1.42% 3 S 21.524 0.00 16 O + -1.38% 2 P:z 4.589 0.00 4 C + 1.37% 2 P:x 4.589 0.00 5 C + 1.37% 2 P:x 4.589 0.00 3 C + -1.32% 3 S 10.158 0.00 3 C + 1.25% 1 S -6.532 1.00 14 H + 1.19% 5 P:z 2.464 0.00 18 I + 1.19% 6 S 2.811 0.00 18 I + 1.14% 5 P:z 2.464 0.00 17 I + -1.14% 2 S -13.620 2.00 3 C + -1.08% 3 S 10.158 0.00 6 C + 0.579 0.00 103 A 31.64% 3 S 0.624 0.00 8 F + 9.41% 1 P:x -5.239 0.67 5 C + -7.07% 2 P:z 4.589 0.00 4 C + 6.03% 2 S 2.394 0.00 11 H + 5.67% 1 P:x -7.062 1.00 10 N + 5.49% 2 P:z 4.589 0.00 1 C + 5.39% 2 S 2.394 0.00 13 H + 5.28% 2 S 2.394 0.00 14 H + 5.27% 1 S -6.532 1.00 11 H + 4.86% 1 S -6.532 1.00 13 H + 4.85% 3 S 0.624 0.00 9 F + -4.77% 2 P:x 4.589 0.00 5 C + 4.58% 2 S 2.394 0.00 15 H + 3.86% 2 P:z 4.589 0.00 3 C + 3.82% 1 S -6.532 1.00 14 H + -3.75% 2 P:x 4.589 0.00 2 C + -3.67% 3 S 10.158 0.00 6 C + 3.49% 1 P:z -5.239 0.67 1 C + -3.18% 1 P:z -5.239 0.67 4 C + 3.07% 1 S -6.532 1.00 12 H + 2.85% 1 P:x -5.239 0.67 2 C + 2.69% 1 P:z -7.062 1.00 10 N + 2.66% 6 S 2.811 0.00 18 I + 2.40% 6 S 2.811 0.00 17 I + -2.35% 3 S 10.158 0.00 1 C + 2.24% 1 P:z -5.239 0.67 5 C + 2.17% 2 S 2.394 0.00 12 H + 2.09% 1 S -6.532 1.00 15 H + -1.87% 2 P:y 4.589 0.00 1 C + 1.81% 2 P:z 4.589 0.00 2 C + -1.77% 2 P:y 4.589 0.00 5 C + 1.75% 2 S -13.620 2.00 1 C + -1.64% 2 P:z 11.654 0.00 8 F + 1.45% 2 S -13.620 2.00 6 C + 1.33% 5 P:z 2.464 0.00 17 I + -1.08% 2 P:y 4.589 0.00 4 C + 1.03% 1 P:x -5.239 0.67 1 C + 0.778 0.00 104 A 14.57% 1 P:z -5.239 0.67 5 C + 11.78% 1 P:x -5.239 0.67 5 C + 7.87% 2 S 2.394 0.00 14 H + 7.25% 1 S -6.532 1.00 14 H + 6.76% 1 P:x -5.239 0.67 1 C + 6.64% 1 P:z -7.062 1.00 10 N + 6.58% 1 P:x -7.062 1.00 10 N + 4.60% 1 P:y -5.239 0.67 5 C + 4.43% 2 P:z 4.589 0.00 2 C + 4.36% 1 P:z -5.239 0.67 1 C + 3.94% 2 S 2.394 0.00 11 H + -3.79% 2 P:x 4.589 0.00 1 C + 3.66% 1 P:z -5.239 0.67 2 C + 3.60% 3 S 0.624 0.00 7 F + -3.43% 2 P:y 4.589 0.00 1 C + 3.29% 6 S 2.811 0.00 18 I + 3.10% 1 P:y -7.062 1.00 10 N + -2.92% 2 P:y 4.589 0.00 6 C + -2.82% 2 P:z 4.589 0.00 1 C + -2.67% 2 P:z 4.589 0.00 4 C + 2.63% 3 S 0.624 0.00 8 F + 2.41% 5 P:z 2.464 0.00 17 I + 2.03% 1 P:y -5.239 0.67 1 C + -1.95% 2 P:z 4.589 0.00 6 C + 1.63% 1 S -6.532 1.00 11 H + 1.54% 5 P:x 2.464 0.00 18 I + -1.50% 2 P:z 7.649 0.00 10 N + 1.48% 6 S 2.811 0.00 17 I + -1.37% 2 P:x 7.649 0.00 10 N + 1.35% 1 P:x -5.239 0.67 4 C + 1.34% 2 P:z 4.589 0.00 3 C + 1.31% 3 D:xz 5.015 0.00 18 I + 1.28% 2 S 2.394 0.00 13 H + -1.26% 2 P:x 4.589 0.00 5 C + 1.18% 1 S -6.532 1.00 12 H + 1.18% 3 D:yz 5.015 0.00 18 I + 1.06% 1 P:y -5.239 0.67 2 C + -1.02% 1 P:z -5.239 0.67 4 C + -1.01% 2 P:y 7.649 0.00 10 N + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000261 0.000226 -0.000464 + 2 C 0.000556 0.000410 0.000586 + 3 C 0.000172 -0.000264 0.000061 + 4 C 0.000020 0.000049 0.000081 + 5 F -0.000062 -0.000012 0.000018 + 6 F -0.000032 -0.000031 -0.000107 + 7 F -0.000046 -0.000030 -0.000007 + 8 C 0.000413 0.000330 0.000846 + 9 N 0.000153 -0.000188 -0.000236 + 10 H -0.000068 0.000048 0.000107 + 11 H 0.000061 -0.000045 -0.000031 + 12 O -0.000040 -0.000035 -0.000020 + 13 I -0.000110 0.000252 0.000148 + 14 I 0.000008 -0.000436 -0.000453 + 15 H -0.000002 -0.000085 -0.000007 + 16 C -0.000810 -0.000271 -0.000568 + 17 H -0.000010 0.000046 0.000071 + 18 H 0.000058 0.000036 -0.000027 + ---------------------------------------- + + + + ======================================================================= + Electrostatic potential at the Nuclei due to electrons and other nuclei + ======================================================================= + + Atom Potential + ---- --------- + 1) C 14.70484662 + 2) C 14.73422774 + 3) C 14.66510435 + 4) C 14.51840965 + 5) F 26.60062629 + 6) F 26.59978263 + 7) F 26.59938440 + 8) C 14.74365365 + 9) N 18.42073590 + 10) H 1.03916435 + 11) H 1.05818117 + 12) O 22.37739556 + 13) I 329.15834090 + 14) I 329.15847534 + 15) H 1.07291156 + 16) C 14.75443128 + 17) H 1.07383276 + 18) H 1.07391527 + +============================================================= +=== CALCULATE ANALYTICAL SECOND DERIVATIVES OF THE ENERGY === +============================================================= + + +----------------------------------------------- +*** RESTART *** +*** CHECKING FOR HESSIAN ON RESTART FILE *** +@@@ WARNING: Cannot find section: Hessian +*** NO HESSIAN EXISTS ON RESTART FILE *** +*** HESSIAN FROM RESTART FILE IS NOT COMPLETE *** +*** FURTHER CALCULATIONS WILL BE DONE *** +----------------------------------------------- + ------------------------------------------------ + + This Analytical Second Derivatives Progam + was written for ADF by + + Stephen K. Wolff + + Scientific Computing & Modelling + + Vrije University + Theoretical Chemistry + De Boelelaan 1083 + 1081 HV Amsterdam + The Netherlands + + ------------------------------------------------ + + References: + =========== + + Attila Berces, Ross M. Dickson, Liangyou Fan + Heiko Jacobsen, David Swerhone, Tom Ziegler, + Computer Physics Communications 100 (1997) 247. + + Heiko Jacobsen, Attila Berces + David Swerhone, Tom Ziegler, + Computer Physics Communications 100 (1997) 263. + + Stephen K. Wolff + Int. J. Quantum Chem. 104 (2005) 645. + + ------------------------------------------------ + + <><><><><><><><><><><><><><><><><><><><><><><><><> + + SECOND DERIVATIVES INFORMATION: + ------------------------------- + + === PRINT + + EIGS, lprint_eigbas = F + U1, lprint_u1 = F + PARTS, lprint_parts = F + + === DEBUG + + ALL = F + B1 = F + DENSITIES = F + FIT = F + HESSIAN = F + NUMBERS = F + SYMMETRY = F + U1 = F + + === CPKS + + MAX_CPKS_ITERATIONS = 20 + U1_ACCURACY PARAMETER = 5.00 + U1 ACCURACY = 0.0000100 + + + Estimated peak private memory usage 167 MB per process + shared memory usage 1165 MB per node + + <><><><><><><><><><><><><><><><><><><><><><><><><> + +######## LOOPING OVER NUCLEI ######## + +========================== +###### NUCLEUS: 1 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 1 1 1 0.44457672D-01 + 1 1 2 0.24306331D-01 + 1 1 3 0.16013427D-01 + 1 1 4 0.53348808D-02 + 1 1 5 0.45322504D-02 + 1 1 6 0.15005825D-02 + 1 1 7 0.10010444D-02 + 1 1 8 0.36902040D-03 + 1 1 9 0.15729619D-03 + 1 1 10 0.77386562D-04 + 1 1 11 0.33557753D-04 + 1 1 12 0.30259054D-04 + 1 1 13 0.96450602D-05 +*** CPKS converged. +---------------------------------------------- + 1 2 1 0.41459261D-01 + 1 2 2 0.83632809D-02 + 1 2 3 0.31947120D-02 + 1 2 4 0.17496867D-02 + 1 2 5 0.39398292D-03 + 1 2 6 0.27834631D-03 + 1 2 7 0.28651622D-03 + 1 2 8 0.16690462D-03 + 1 2 9 0.65328695D-04 + 1 2 10 0.22270746D-04 + 1 2 11 0.14941190D-04 + 1 2 12 0.41018242D-05 +*** CPKS converged. +---------------------------------------------- + 1 3 1 0.40300932D-01 + 1 3 2 0.16495536D-01 + 1 3 3 0.50138039D-02 + 1 3 4 0.14752101D-02 + 1 3 5 0.15462020D-02 + 1 3 6 0.88465569D-03 + 1 3 7 0.52387167D-03 + 1 3 8 0.17540459D-03 + 1 3 9 0.48214659D-04 + 1 3 10 0.22511446D-04 + 1 3 11 0.15128132D-04 + 1 3 12 0.91764838D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 2 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 2 1 1 0.96964407D-01 + 2 1 2 0.15681466D-01 + 2 1 3 0.63545691D-02 + 2 1 4 0.61326313D-02 + 2 1 5 0.50522159D-02 + 2 1 6 0.16463098D-02 + 2 1 7 0.89223615D-03 + 2 1 8 0.36465043D-03 + 2 1 9 0.15621194D-03 + 2 1 10 0.59142980D-04 + 2 1 11 0.20965715D-04 + 2 1 12 0.11324024D-04 + 2 1 13 0.69582821D-05 +*** CPKS converged. +---------------------------------------------- + 2 2 1 0.11185524D+00 + 2 2 2 0.44037043D-02 + 2 2 3 0.18100978D-02 + 2 2 4 0.16711474D-02 + 2 2 5 0.52860631D-03 + 2 2 6 0.35441565D-03 + 2 2 7 0.21011384D-03 + 2 2 8 0.69996052D-04 + 2 2 9 0.34768501D-04 + 2 2 10 0.21776566D-04 + 2 2 11 0.13871640D-04 + 2 2 12 0.56870576D-05 +*** CPKS converged. +---------------------------------------------- + 2 3 1 0.15698980D+00 + 2 3 2 0.17548452D-01 + 2 3 3 0.41800350D-02 + 2 3 4 0.66650990D-02 + 2 3 5 0.47431189D-02 + 2 3 6 0.14912099D-02 + 2 3 7 0.10663904D-02 + 2 3 8 0.36015542D-03 + 2 3 9 0.14559967D-03 + 2 3 10 0.50939241D-04 + 2 3 11 0.24154719D-04 + 2 3 12 0.12466971D-04 + 2 3 13 0.77400541D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 3 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 3 1 1 0.64922333D-01 + 3 1 2 0.17219449D-01 + 3 1 3 0.29625587D-02 + 3 1 4 0.17692163D-02 + 3 1 5 0.11901262D-02 + 3 1 6 0.10965126D-02 + 3 1 7 0.39369168D-03 + 3 1 8 0.10851257D-03 + 3 1 9 0.55042002D-04 + 3 1 10 0.42564964D-04 + 3 1 11 0.21779374D-04 + 3 1 12 0.10978689D-04 + 3 1 13 0.45146760D-05 +*** CPKS converged. +---------------------------------------------- + 3 2 1 0.15398767D+00 + 3 2 2 0.78318244D-02 + 3 2 3 0.21558935D-02 + 3 2 4 0.10891147D-02 + 3 2 5 0.29028977D-03 + 3 2 6 0.19754569D-03 + 3 2 7 0.17977171D-03 + 3 2 8 0.74455741D-04 + 3 2 9 0.32691537D-04 + 3 2 10 0.13861528D-04 + 3 2 11 0.68777134D-05 +*** CPKS converged. +---------------------------------------------- + 3 3 1 0.72234162D-01 + 3 3 2 0.15652385D-01 + 3 3 3 0.34860443D-02 + 3 3 4 0.19255201D-02 + 3 3 5 0.18805782D-02 + 3 3 6 0.10310756D-02 + 3 3 7 0.34285781D-03 + 3 3 8 0.12922334D-03 + 3 3 9 0.69245875D-04 + 3 3 10 0.60497483D-04 + 3 3 11 0.27232517D-04 + 3 3 12 0.10881538D-04 + 3 3 13 0.52475436D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 4 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 4 1 1 0.89046104D-01 + 4 1 2 0.12312219D-01 + 4 1 3 0.20210493D-02 + 4 1 4 0.71883213D-03 + 4 1 5 0.41111584D-03 + 4 1 6 0.18531777D-03 + 4 1 7 0.82643493D-04 + 4 1 8 0.79050369D-04 + 4 1 9 0.33242491D-04 + 4 1 10 0.13102021D-04 + 4 1 11 0.10367747D-04 + 4 1 12 0.58000732D-05 +*** CPKS converged. +---------------------------------------------- + 4 2 1 0.92924675D-01 + 4 2 2 0.88475003D-02 + 4 2 3 0.28646718D-02 + 4 2 4 0.11518897D-02 + 4 2 5 0.46250607D-03 + 4 2 6 0.21509034D-03 + 4 2 7 0.85596950D-04 + 4 2 8 0.54901204D-04 + 4 2 9 0.26066559D-04 + 4 2 10 0.12138309D-04 + 4 2 11 0.36307155D-05 +*** CPKS converged. +---------------------------------------------- + 4 3 1 0.17919106D-01 + 4 3 2 0.50058302D-02 + 4 3 3 0.37908670D-02 + 4 3 4 0.12890744D-02 + 4 3 5 0.25748377D-03 + 4 3 6 0.15066977D-03 + 4 3 7 0.62749369D-04 + 4 3 8 0.59981666D-04 + 4 3 9 0.30543335D-04 + 4 3 10 0.68727065D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 8 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 8 1 1 0.42678592D-01 + 8 1 2 0.46790005D-02 + 8 1 3 0.14118367D-02 + 8 1 4 0.70474025D-03 + 8 1 5 0.70090529D-03 + 8 1 6 0.33328375D-03 + 8 1 7 0.36025064D-03 + 8 1 8 0.11526723D-03 + 8 1 9 0.28777621D-04 + 8 1 10 0.13914438D-04 + 8 1 11 0.73525477D-05 +*** CPKS converged. +---------------------------------------------- + 8 2 1 0.10801130D+00 + 8 2 2 0.96538518D-02 + 8 2 3 0.26235394D-02 + 8 2 4 0.13896830D-02 + 8 2 5 0.72037566D-03 + 8 2 6 0.48266015D-03 + 8 2 7 0.10378980D-03 + 8 2 8 0.39186618D-04 + 8 2 9 0.21374755D-04 + 8 2 10 0.10285729D-04 + 8 2 11 0.37488374D-05 +*** CPKS converged. +---------------------------------------------- + 8 3 1 0.11568182D+00 + 8 3 2 0.98918161D-02 + 8 3 3 0.27911493D-02 + 8 3 4 0.15958073D-02 + 8 3 5 0.10448771D-02 + 8 3 6 0.11308217D-02 + 8 3 7 0.83452582D-03 + 8 3 8 0.20133766D-03 + 8 3 9 0.11927796D-03 + 8 3 10 0.16465742D-04 + 8 3 11 0.76771670D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 16 C +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 16 1 1 0.56553680D-01 + 16 1 2 0.12879456D-01 + 16 1 3 0.50648425D-02 + 16 1 4 0.41625413D-02 + 16 1 5 0.22347450D-02 + 16 1 6 0.82645425D-03 + 16 1 7 0.51237154D-03 + 16 1 8 0.22470181D-03 + 16 1 9 0.81405308D-04 + 16 1 10 0.40709717D-04 + 16 1 11 0.17459314D-04 + 16 1 12 0.10582282D-04 + 16 1 13 0.57358706D-05 +*** CPKS converged. +---------------------------------------------- + 16 2 1 0.19617741D-01 + 16 2 2 0.74483650D-02 + 16 2 3 0.25326483D-02 + 16 2 4 0.15549169D-02 + 16 2 5 0.87983792D-03 + 16 2 6 0.48606451D-03 + 16 2 7 0.37582290D-03 + 16 2 8 0.64023038D-04 + 16 2 9 0.39462411D-04 + 16 2 10 0.22991750D-04 + 16 2 11 0.11053385D-04 + 16 2 12 0.38086643D-05 +*** CPKS converged. +---------------------------------------------- + 16 3 1 0.37706132D-01 + 16 3 2 0.66070028D-02 + 16 3 3 0.50310453D-02 + 16 3 4 0.20608864D-02 + 16 3 5 0.77001705D-03 + 16 3 6 0.53675235D-03 + 16 3 7 0.26835598D-03 + 16 3 8 0.14946509D-03 + 16 3 9 0.58515299D-04 + 16 3 10 0.16983615D-04 + 16 3 11 0.60346039D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 5 F +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 5 1 1 0.23321210D-01 + 5 1 2 0.38068443D-02 + 5 1 3 0.60935711D-03 + 5 1 4 0.41683997D-03 + 5 1 5 0.10309649D-03 + 5 1 6 0.54517403D-04 + 5 1 7 0.22537067D-04 + 5 1 8 0.11999872D-04 + 5 1 9 0.14063169D-04 + 5 1 10 0.69331136D-05 +*** CPKS converged. +---------------------------------------------- + 5 2 1 0.31349865D-01 + 5 2 2 0.21503840D-02 + 5 2 3 0.81160484D-03 + 5 2 4 0.48247246D-03 + 5 2 5 0.76658161D-04 + 5 2 6 0.37797581D-04 + 5 2 7 0.31785904D-04 + 5 2 8 0.14473983D-04 + 5 2 9 0.11723408D-04 + 5 2 10 0.58073482D-05 +*** CPKS converged. +---------------------------------------------- + 5 3 1 0.82829036D-02 + 5 3 2 0.27947041D-02 + 5 3 3 0.18037388D-02 + 5 3 4 0.10616236D-02 + 5 3 5 0.10143600D-03 + 5 3 6 0.58176764D-04 + 5 3 7 0.22298830D-04 + 5 3 8 0.16882478D-04 + 5 3 9 0.14050267D-04 + 5 3 10 0.81101752D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 6 F +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 6 1 1 0.30430370D-01 + 6 1 2 0.17968791D-02 + 6 1 3 0.78448710D-03 + 6 1 4 0.28739062D-03 + 6 1 5 0.11024920D-03 + 6 1 6 0.47903256D-04 + 6 1 7 0.32492466D-04 + 6 1 8 0.22831900D-04 + 6 1 9 0.12052431D-04 + 6 1 10 0.71181168D-05 +*** CPKS converged. +---------------------------------------------- + 6 2 1 0.28484445D-01 + 6 2 2 0.15754827D-02 + 6 2 3 0.11216773D-02 + 6 2 4 0.49564246D-03 + 6 2 5 0.20714271D-03 + 6 2 6 0.86000659D-04 + 6 2 7 0.47804056D-04 + 6 2 8 0.43108461D-04 + 6 2 9 0.14869482D-04 + 6 2 10 0.11295448D-04 + 6 2 11 0.36654119D-05 +*** CPKS converged. +---------------------------------------------- + 6 3 1 0.11552877D-01 + 6 3 2 0.50288373D-02 + 6 3 3 0.16486286D-02 + 6 3 4 0.40248897D-03 + 6 3 5 0.92463454D-04 + 6 3 6 0.59657248D-04 + 6 3 7 0.34776504D-04 + 6 3 8 0.27143221D-04 + 6 3 9 0.17871014D-04 + 6 3 10 0.98428612D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 7 F +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 7 1 1 0.41677286D-01 + 7 1 2 0.60918907D-02 + 7 1 3 0.19851496D-02 + 7 1 4 0.51226536D-03 + 7 1 5 0.21308574D-03 + 7 1 6 0.85052451D-04 + 7 1 7 0.52296630D-04 + 7 1 8 0.35406185D-04 + 7 1 9 0.25031747D-04 + 7 1 10 0.94289674D-05 +*** CPKS converged. +---------------------------------------------- + 7 2 1 0.19328706D-01 + 7 2 2 0.14573731D-02 + 7 2 3 0.74510579D-03 + 7 2 4 0.38873653D-03 + 7 2 5 0.21023820D-03 + 7 2 6 0.55114707D-04 + 7 2 7 0.40592201D-04 + 7 2 8 0.32151281D-04 + 7 2 9 0.11878857D-04 + 7 2 10 0.47726966D-05 +*** CPKS converged. +---------------------------------------------- + 7 3 1 0.91431703D-02 + 7 3 2 0.27648963D-02 + 7 3 3 0.17438669D-02 + 7 3 4 0.50246882D-03 + 7 3 5 0.65118658D-04 + 7 3 6 0.62748304D-04 + 7 3 7 0.18012085D-04 + 7 3 8 0.81246751D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 9 N +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 9 1 1 0.28100665D-01 + 9 1 2 0.49001243D-02 + 9 1 3 0.14404922D-02 + 9 1 4 0.14724180D-02 + 9 1 5 0.18556312D-03 + 9 1 6 0.80091376D-04 + 9 1 7 0.67684152D-04 + 9 1 8 0.63436378D-04 + 9 1 9 0.43272422D-04 + 9 1 10 0.11665619D-04 + 9 1 11 0.35459666D-05 +*** CPKS converged. +---------------------------------------------- + 9 2 1 0.67983815D-01 + 9 2 2 0.17360671D-01 + 9 2 3 0.34876399D-02 + 9 2 4 0.12461544D-02 + 9 2 5 0.64377268D-03 + 9 2 6 0.22727900D-03 + 9 2 7 0.79959988D-04 + 9 2 8 0.33026416D-04 + 9 2 9 0.32273996D-04 + 9 2 10 0.11890926D-04 + 9 2 11 0.34030953D-05 +*** CPKS converged. +---------------------------------------------- + 9 3 1 0.75388857D-01 + 9 3 2 0.19824153D-01 + 9 3 3 0.34823099D-02 + 9 3 4 0.11990132D-02 + 9 3 5 0.81738769D-03 + 9 3 6 0.18640774D-03 + 9 3 7 0.91156409D-04 + 9 3 8 0.62569817D-04 + 9 3 9 0.34739301D-04 + 9 3 10 0.11463750D-04 + 9 3 11 0.38234150D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 10 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 10 1 1 0.25048071D-01 + 10 1 2 0.31479685D-02 + 10 1 3 0.78454327D-03 + 10 1 4 0.10467302D-02 + 10 1 5 0.50959459D-03 + 10 1 6 0.37114817D-03 + 10 1 7 0.10486948D-03 + 10 1 8 0.12649329D-03 + 10 1 9 0.39857098D-04 + 10 1 10 0.14485130D-04 + 10 1 11 0.56809079D-05 +*** CPKS converged. +---------------------------------------------- + 10 2 1 0.18065538D-01 + 10 2 2 0.12332766D-01 + 10 2 3 0.16904217D-02 + 10 2 4 0.69552067D-03 + 10 2 5 0.47429365D-03 + 10 2 6 0.97655341D-04 + 10 2 7 0.10260266D-03 + 10 2 8 0.68885065D-04 + 10 2 9 0.34753328D-04 + 10 2 10 0.86569231D-05 +*** CPKS converged. +---------------------------------------------- + 10 3 1 0.11065916D-01 + 10 3 2 0.48997737D-02 + 10 3 3 0.81650416D-03 + 10 3 4 0.64767370D-03 + 10 3 5 0.62965694D-03 + 10 3 6 0.28576440D-03 + 10 3 7 0.87548906D-04 + 10 3 8 0.39184095D-04 + 10 3 9 0.23426744D-04 + 10 3 10 0.90998647D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 11 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 11 1 1 0.29976489D-01 + 11 1 2 0.35129941D-02 + 11 1 3 0.74198308D-03 + 11 1 4 0.70771900D-03 + 11 1 5 0.14927213D-03 + 11 1 6 0.58704765D-04 + 11 1 7 0.35993939D-04 + 11 1 8 0.28324952D-04 + 11 1 9 0.13678889D-04 + 11 1 10 0.70077108D-05 +*** CPKS converged. +---------------------------------------------- + 11 2 1 0.23802295D-01 + 11 2 2 0.63598860D-02 + 11 2 3 0.10837186D-02 + 11 2 4 0.68404113D-03 + 11 2 5 0.32933625D-03 + 11 2 6 0.92999876D-04 + 11 2 7 0.25543845D-04 + 11 2 8 0.99453319D-05 +*** CPKS converged. +---------------------------------------------- + 11 3 1 0.11019969D-01 + 11 3 2 0.29279490D-02 + 11 3 3 0.41533786D-03 + 11 3 4 0.23909825D-03 + 11 3 5 0.17806537D-03 + 11 3 6 0.34299698D-04 + 11 3 7 0.24396182D-04 + 11 3 8 0.80245826D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 15 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 15 1 1 0.41360422D-01 + 15 1 2 0.41866871D-02 + 15 1 3 0.18447910D-02 + 15 1 4 0.96212812D-03 + 15 1 5 0.49956577D-03 + 15 1 6 0.11361125D-03 + 15 1 7 0.72560587D-04 + 15 1 8 0.17652519D-04 + 15 1 9 0.10678975D-04 + 15 1 10 0.14355815D-04 + 15 1 11 0.11994089D-04 + 15 1 12 0.25609476D-05 +*** CPKS converged. +---------------------------------------------- + 15 2 1 0.43292748D-02 + 15 2 2 0.16812789D-02 + 15 2 3 0.47770244D-03 + 15 2 4 0.37917551D-03 + 15 2 5 0.15375544D-03 + 15 2 6 0.33840366D-04 + 15 2 7 0.17686239D-04 + 15 2 8 0.50767327D-05 +*** CPKS converged. +---------------------------------------------- + 15 3 1 0.45084225D-01 + 15 3 2 0.39828025D-02 + 15 3 3 0.22276244D-02 + 15 3 4 0.92180553D-03 + 15 3 5 0.49450409D-03 + 15 3 6 0.11872774D-03 + 15 3 7 0.63336759D-04 + 15 3 8 0.25313337D-04 + 15 3 9 0.16660617D-04 + 15 3 10 0.78616325D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 17 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 17 1 1 0.19250823D-01 + 17 1 2 0.48875940D-02 + 17 1 3 0.22094701D-02 + 17 1 4 0.11963652D-02 + 17 1 5 0.39296290D-03 + 17 1 6 0.13201020D-03 + 17 1 7 0.41564562D-04 + 17 1 8 0.50852949D-04 + 17 1 9 0.28926919D-04 + 17 1 10 0.23387753D-04 + 17 1 11 0.69389999D-05 +*** CPKS converged. +---------------------------------------------- + 17 2 1 0.52971317D-01 + 17 2 2 0.36681368D-02 + 17 2 3 0.14019697D-02 + 17 2 4 0.47715999D-03 + 17 2 5 0.39498966D-03 + 17 2 6 0.12587056D-03 + 17 2 7 0.52429106D-04 + 17 2 8 0.35370994D-04 + 17 2 9 0.14139932D-04 + 17 2 10 0.80116081D-05 +*** CPKS converged. +---------------------------------------------- + 17 3 1 0.17086894D-01 + 17 3 2 0.24409237D-02 + 17 3 3 0.80876842D-03 + 17 3 4 0.93578234D-03 + 17 3 5 0.22190678D-03 + 17 3 6 0.66463664D-04 + 17 3 7 0.30184349D-04 + 17 3 8 0.17605273D-04 + 17 3 9 0.13257393D-04 + 17 3 10 0.61153578D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 18 H +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 18 1 1 0.62579722D-02 + 18 1 2 0.46296191D-02 + 18 1 3 0.15207750D-02 + 18 1 4 0.76725779D-03 + 18 1 5 0.20581686D-03 + 18 1 6 0.98754497D-04 + 18 1 7 0.79763232D-04 + 18 1 8 0.12239617D-03 + 18 1 9 0.22088965D-04 + 18 1 10 0.16885519D-04 + 18 1 11 0.32697926D-05 +*** CPKS converged. +---------------------------------------------- + 18 2 1 0.45167391D-01 + 18 2 2 0.31270012D-02 + 18 2 3 0.16010048D-02 + 18 2 4 0.54233613D-03 + 18 2 5 0.35343577D-03 + 18 2 6 0.12996959D-03 + 18 2 7 0.74214487D-04 + 18 2 8 0.46928369D-04 + 18 2 9 0.24141603D-04 + 18 2 10 0.24242350D-04 + 18 2 11 0.13818729D-04 + 18 2 12 0.13678769D-05 +*** CPKS converged. +---------------------------------------------- + 18 3 1 0.36125976D-01 + 18 3 2 0.30171731D-02 + 18 3 3 0.15395332D-02 + 18 3 4 0.85866642D-03 + 18 3 5 0.46683582D-03 + 18 3 6 0.12784574D-03 + 18 3 7 0.63272392D-04 + 18 3 8 0.29038813D-04 + 18 3 9 0.26297863D-04 + 18 3 10 0.20695362D-04 + 18 3 11 0.11780389D-04 + 18 3 12 0.11834502D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 12 O +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 12 1 1 0.50410918D-01 + 12 1 2 0.11475387D-01 + 12 1 3 0.21614132D-02 + 12 1 4 0.14734324D-02 + 12 1 5 0.81119144D-03 + 12 1 6 0.94770360D-03 + 12 1 7 0.28685801D-03 + 12 1 8 0.80571983D-04 + 12 1 9 0.54945705D-04 + 12 1 10 0.24991952D-04 + 12 1 11 0.21939304D-04 + 12 1 12 0.89947099D-05 +*** CPKS converged. +---------------------------------------------- + 12 2 1 0.37502219D-01 + 12 2 2 0.51162959D-02 + 12 2 3 0.15507291D-02 + 12 2 4 0.42344627D-03 + 12 2 5 0.35248011D-03 + 12 2 6 0.33982143D-03 + 12 2 7 0.14961550D-03 + 12 2 8 0.58330817D-04 + 12 2 9 0.35792070D-04 + 12 2 10 0.18498521D-04 + 12 2 11 0.97515896D-05 +*** CPKS converged. +---------------------------------------------- + 12 3 1 0.45936885D-01 + 12 3 2 0.13558686D-01 + 12 3 3 0.21400729D-02 + 12 3 4 0.12628836D-02 + 12 3 5 0.76562170D-03 + 12 3 6 0.94451411D-03 + 12 3 7 0.37424292D-03 + 12 3 8 0.14248623D-03 + 12 3 9 0.45461119D-04 + 12 3 10 0.30106359D-04 + 12 3 11 0.17385424D-04 + 12 3 12 0.53409031D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 13 I +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 13 1 1 0.14218311D-01 + 13 1 2 0.27622349D-02 + 13 1 3 0.10760816D-02 + 13 1 4 0.32480901D-03 + 13 1 5 0.76806908D-04 + 13 1 6 0.72760248D-04 + 13 1 7 0.47984027D-04 + 13 1 8 0.16624564D-04 + 13 1 9 0.10781272D-04 + 13 1 10 0.29858407D-05 +*** CPKS converged. +---------------------------------------------- + 13 2 1 0.18418724D-01 + 13 2 2 0.17934165D-02 + 13 2 3 0.50326680D-03 + 13 2 4 0.33605532D-03 + 13 2 5 0.47288798D-04 + 13 2 6 0.50351088D-04 + 13 2 7 0.40488373D-04 + 13 2 8 0.14511708D-04 + 13 2 9 0.99409433D-05 +*** CPKS converged. +---------------------------------------------- + 13 3 1 0.11042241D-01 + 13 3 2 0.24834555D-02 + 13 3 3 0.18664918D-02 + 13 3 4 0.23425770D-03 + 13 3 5 0.67623116D-04 + 13 3 6 0.23097443D-04 + 13 3 7 0.23091221D-04 + 13 3 8 0.11390132D-04 + 13 3 9 0.73827101D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + +========================== +###### NUCLEUS: 14 I +========================== + +==================== solving CPKS equations ==================== + +NUCLEUS COORD. ITERATION ACCURACY +------- ------ --------- -------- + 14 1 1 0.14311980D-01 + 14 1 2 0.12057952D-02 + 14 1 3 0.92270919D-03 + 14 1 4 0.29943008D-03 + 14 1 5 0.76770374D-04 + 14 1 6 0.10021986D-03 + 14 1 7 0.43662676D-04 + 14 1 8 0.17095379D-04 + 14 1 9 0.61453727D-05 +*** CPKS converged. +---------------------------------------------- + 14 2 1 0.18325712D-01 + 14 2 2 0.11730504D-02 + 14 2 3 0.46197666D-03 + 14 2 4 0.31901570D-03 + 14 2 5 0.50556254D-04 + 14 2 6 0.44193292D-04 + 14 2 7 0.42679195D-04 + 14 2 8 0.15107307D-04 + 14 2 9 0.65926456D-05 +*** CPKS converged. +---------------------------------------------- + 14 3 1 0.10405929D-01 + 14 3 2 0.13042581D-02 + 14 3 3 0.10605325D-02 + 14 3 4 0.49145156D-03 + 14 3 5 0.75932675D-04 + 14 3 6 0.43598857D-04 + 14 3 7 0.52590532D-04 + 14 3 8 0.18240529D-04 + 14 3 9 0.82857580D-05 +*** CPKS converged. +---------------------------------------------- + +==================== end of solving CPKS equations ==================== + + +==================================================================== +*** DONE CALCULATING ANALYTICAL SECOND DERIVATIVES OF THE ENERGY *** +==================================================================== + + Mulliken charges used for AMS results%charges... +Scanning modes in range provided by user. +Scanning Mode: 7 + *** SCANMODE_forward_adf_ScanMode_7 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000259 0.000226 -0.000463 + 2 C 0.000557 0.000409 0.000587 + 3 C 0.000173 -0.000264 0.000061 + 4 C 0.000020 0.000048 0.000081 + 5 F -0.000062 -0.000012 0.000018 + 6 F -0.000032 -0.000031 -0.000107 + 7 F -0.000046 -0.000030 -0.000007 + 8 C 0.000414 0.000330 0.000846 + 9 N 0.000153 -0.000188 -0.000237 + 10 H -0.000068 0.000048 0.000107 + 11 H 0.000061 -0.000045 -0.000031 + 12 O -0.000041 -0.000035 -0.000020 + 13 I -0.000110 0.000252 0.000148 + 14 I 0.000009 -0.000436 -0.000452 + 15 H -0.000003 -0.000085 -0.000006 + 16 C -0.000814 -0.000270 -0.000570 + 17 H -0.000010 0.000047 0.000071 + 18 H 0.000058 0.000036 -0.000027 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Old/New Frequency [cm-1]: -98.469714/ -90.950720 + +Scanning Mode: 8 + *** SCANMODE_forward_adf_ScanMode_8 *** + + Energy gradients wrt nuclear displacements + ========================================== + + Atom Cartesian (a.u./angstrom) + X Y Z + ---------------------------------------- + 1 C -0.000260 0.000226 -0.000464 + 2 C 0.000556 0.000410 0.000586 + 3 C 0.000173 -0.000264 0.000061 + 4 C 0.000020 0.000049 0.000081 + 5 F -0.000062 -0.000012 0.000018 + 6 F -0.000032 -0.000031 -0.000107 + 7 F -0.000047 -0.000030 -0.000007 + 8 C 0.000413 0.000330 0.000846 + 9 N 0.000153 -0.000188 -0.000236 + 10 H -0.000068 0.000048 0.000107 + 11 H 0.000061 -0.000045 -0.000031 + 12 O -0.000041 -0.000035 -0.000020 + 13 I -0.000110 0.000252 0.000148 + 14 I 0.000008 -0.000436 -0.000453 + 15 H -0.000002 -0.000085 -0.000007 + 16 C -0.000810 -0.000271 -0.000569 + 17 H -0.000010 0.000046 0.000071 + 18 H 0.000058 0.000036 -0.000027 + ---------------------------------------- + Mulliken charges used for AMS results%charges... +Old/New Frequency [cm-1]: -2.754793/ -9.906368 + + + + ===================== + CALCULATION RESULTS + ===================== + +Energy (hartree) -3.48715159 + +Gradients (hartree/bohr) + Index Atom d/dx d/dy d/dz + 1 C -0.0001379204 0.0001196770 -0.0002454581 + 2 C 0.0002942048 0.0002167618 0.0003102714 + 3 C 0.0000912061 -0.0001397093 0.0000324527 + 4 C 0.0000104272 0.0000257594 0.0000427095 + 5 F -0.0000328149 -0.0000064144 0.0000095764 + 6 F -0.0000170588 -0.0000163220 -0.0000565204 + 7 F -0.0000245281 -0.0000160726 -0.0000035699 + 8 C 0.0002187134 0.0001747126 0.0004478858 + 9 N 0.0000811954 -0.0000994196 -0.0001250837 + 10 H -0.0000360577 0.0000255739 0.0000567217 + 11 H 0.0000321626 -0.0000237954 -0.0000163350 + 12 O -0.0000212246 -0.0000184912 -0.0000107275 + 13 I -0.0000580799 0.0001332178 0.0000784810 + 14 I 0.0000044715 -0.0002307858 -0.0002397068 + 15 H -0.0000011865 -0.0000451200 -0.0000035201 + 16 C -0.0004287505 -0.0001433295 -0.0003008290 + 17 H -0.0000054723 0.0000245228 0.0000377348 + 18 H 0.0000307128 0.0000192346 -0.0000140826 + + ----------------------- + Normal Mode Frequencies + ----------------------- + + Index Frequency (cm-1) Intensity (km/mol) + 7 -90.9507 30.6474 + 8 -9.9064 0.1271 + 9 19.2250 0.5590 + 10 25.9234 0.4319 + 11 32.2102 0.5416 + 12 42.5023 0.1555 + 13 49.9359 0.2143 + 14 62.2676 0.8917 + 15 81.2168 0.1601 + 16 95.6801 11.3553 + 17 104.7779 5.7742 + 18 125.2048 13.6616 + 19 193.2115 7.1452 + 20 199.6683 0.0788 + 21 213.2860 2.1148 + 22 234.7722 1.1050 + 23 272.8799 2.3973 + 24 357.2740 2.9839 + 25 363.6514 0.6515 + 26 382.2724 0.5577 + 27 439.7729 1.7161 + 28 440.6103 4.0385 + 29 477.3814 0.7290 + 30 493.8460 1.9914 + 31 575.0219 8.2190 + 32 646.9865 26.7579 + 33 680.2259 1.0971 + 34 726.1729 1.5238 + 35 751.6637 54.9177 + 36 828.6965 24.0524 + 37 936.8228 14.8915 + 38 1002.6453 1.2915 + 39 1019.1747 213.5092 + 40 1067.7936 139.2123 + 41 1114.5985 361.7243 + 42 1243.4887 6.1005 + 43 1273.0071 10.5918 + 44 1289.5589 9.6000 + 45 1382.3996 2.8578 + 46 1384.6127 1.5548 + 47 1540.3446 74.6256 + 48 1645.7004 247.9732 + 49 2225.8256 4.5318 + 50 3039.7870 0.7118 + 51 3109.2989 0.0290 + 52 3123.4922 3.1563 + 53 3212.0039 0.2433 + 54 3219.4349 0.0121 + + Zero-point energy (Hartree): 0.0951 + + ------------ + Normal Modes + ------------ + + Number of removed rigid normal modes: 6 + + Mode: 7 Frequency (cm-1): -90.9507 Intensity (km/mol): 30.6474 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.225121 0.053393 -0.115078 + 2 C -0.130095 0.024913 -0.070058 + 3 C -0.055631 0.023963 -0.004792 + 4 C -0.017507 0.011209 0.000663 + 5 F 0.004564 0.013656 0.015974 + 6 F -0.020980 0.022710 0.007605 + 7 F -0.021380 -0.031089 -0.013631 + 8 C -0.071820 0.009495 -0.004079 + 9 N 0.038113 -0.010538 0.053284 + 10 H -0.093099 0.000412 0.002759 + 11 H -0.147378 0.034492 -0.057394 + 12 O 0.006066 0.009507 0.040510 + 13 I 0.001403 -0.001996 -0.001274 + 14 I -0.009626 0.003444 -0.010064 + 15 H 0.427921 -0.210174 0.090794 + 16 C 0.516505 -0.126680 0.162641 + 17 H 0.301989 -0.045990 0.160784 + 18 H 0.438148 -0.020843 0.025545 + + Mode: 8 Frequency (cm-1): -9.9064 Intensity (km/mol): 0.1271 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.128707 -0.165938 0.046946 + 2 C -0.071197 -0.064976 0.138521 + 3 C -0.015697 0.051869 0.051338 + 4 C -0.004699 0.049800 -0.141823 + 5 F 0.027183 0.157396 -0.217524 + 6 F -0.033727 -0.093737 -0.209252 + 7 F 0.005639 0.082486 -0.173288 + 8 C -0.180473 -0.284135 0.145583 + 9 N -0.216586 -0.381691 0.226325 + 10 H -0.149569 -0.172301 -0.109132 + 11 H -0.060863 -0.065133 0.290406 + 12 O 0.027817 0.151752 0.129848 + 13 I -0.031629 -0.173264 0.098034 + 14 I 0.099008 0.213151 -0.070801 + 15 H -0.113057 -0.059807 -0.069288 + 16 C -0.062764 0.017687 -0.024729 + 17 H -0.021682 0.040117 0.099577 + 18 H -0.035001 0.086010 -0.104261 + + Mode: 9 Frequency (cm-1): 19.2250 Intensity (km/mol): 0.5590 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.022584 -0.094087 -0.058298 + 2 C 0.050565 -0.147957 0.013160 + 3 C -0.007611 -0.138035 -0.025460 + 4 C -0.120523 -0.089192 -0.096876 + 5 F -0.217593 -0.084374 -0.173628 + 6 F -0.105167 -0.161187 -0.131838 + 7 F -0.134319 0.026378 -0.035056 + 8 C 0.023281 -0.121570 -0.014180 + 9 N 0.052355 -0.144776 0.018448 + 10 H -0.131366 -0.049610 -0.149085 + 11 H 0.151808 -0.198856 0.097396 + 12 O 0.038870 -0.171413 0.010970 + 13 I 0.014369 0.095952 0.004326 + 14 I 0.031375 0.001666 0.081024 + 15 H 0.085527 0.275380 -0.224372 + 16 C 0.160960 0.256303 -0.169619 + 17 H 0.296681 0.233382 -0.077663 + 18 H 0.108178 0.294817 -0.222283 + + Mode: 10 Frequency (cm-1): 25.9234 Intensity (km/mol): 0.4319 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.136145 -0.031087 -0.030132 + 2 C 0.064523 -0.010463 -0.112442 + 3 C 0.060905 -0.014009 -0.109664 + 4 C 0.087609 -0.026179 -0.102649 + 5 F 0.168906 -0.042332 -0.028457 + 6 F -0.008677 -0.000396 -0.086504 + 7 F 0.119748 -0.049896 -0.212479 + 8 C 0.141158 0.005719 -0.063377 + 9 N 0.136570 0.045184 -0.103226 + 10 H 0.220620 -0.062503 0.068772 + 11 H 0.001257 0.020582 -0.189590 + 12 O 0.024464 0.001041 -0.143201 + 13 I -0.249645 0.010267 -0.073089 + 14 I 0.139274 0.044519 0.176258 + 15 H 0.096052 -0.352276 0.187132 + 16 C 0.020866 -0.324170 0.133256 + 17 H -0.108716 -0.297602 0.060775 + 18 H 0.038195 -0.340143 0.154910 + + Mode: 11 Frequency (cm-1): 32.2102 Intensity (km/mol): 0.5416 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.101271 -0.000923 0.031611 + 2 C -0.002765 -0.017158 0.145333 + 3 C 0.035231 -0.003940 0.150272 + 4 C 0.045260 -0.007721 0.118169 + 5 F 0.171210 -0.035090 0.237170 + 6 F -0.132944 0.028183 0.140740 + 7 F 0.100067 -0.016705 -0.073016 + 8 C -0.160091 -0.027137 0.035336 + 9 N -0.208630 -0.056141 0.045766 + 10 H -0.169405 0.022702 -0.066972 + 11 H 0.041225 -0.037894 0.223335 + 12 O 0.054997 0.010324 0.175828 + 13 I -0.040306 0.012363 -0.084378 + 14 I 0.043272 -0.021920 -0.001669 + 15 H -0.038366 0.249346 -0.372079 + 16 C 0.088543 0.197581 -0.281635 + 17 H 0.220894 0.165233 -0.224707 + 18 H 0.122650 0.189899 -0.268959 + + Mode: 12 Frequency (cm-1): 42.5023 Intensity (km/mol): 0.1555 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.033436 0.011827 0.007830 + 2 C -0.055163 -0.005154 -0.022907 + 3 C -0.032896 -0.030291 0.012826 + 4 C -0.126500 0.011808 -0.076192 + 5 F 0.032723 -0.070677 0.119997 + 6 F -0.492746 0.042185 -0.046622 + 7 F -0.021794 0.110473 -0.420482 + 8 C -0.019997 0.053073 -0.028187 + 9 N -0.003423 0.091451 -0.059006 + 10 H -0.002671 0.004475 0.072349 + 11 H -0.065068 -0.000870 -0.057087 + 12 O 0.040926 -0.068500 0.074642 + 13 I 0.097159 0.022733 0.036512 + 14 I 0.016215 -0.012677 0.005472 + 15 H -0.088120 -0.245236 0.202627 + 16 C -0.169092 -0.232721 0.143028 + 17 H -0.276769 -0.215896 0.065490 + 18 H -0.158228 -0.258042 0.175143 + + Mode: 13 Frequency (cm-1): 49.9359 Intensity (km/mol): 0.2143 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.200070 0.073684 -0.141827 + 2 C -0.182698 0.083297 -0.125079 + 3 C -0.136085 0.072191 -0.087237 + 4 C -0.056284 0.037473 -0.018116 + 5 F -0.073466 0.058086 -0.049287 + 6 F 0.075640 0.074857 -0.005564 + 7 F -0.090427 -0.060627 0.081629 + 8 C -0.244657 0.090189 -0.173928 + 9 N -0.288216 0.111609 -0.210423 + 10 H -0.153271 0.053419 -0.109848 + 11 H -0.223530 0.104192 -0.149451 + 12 O -0.144991 0.080221 -0.094811 + 13 I 0.051625 -0.025958 0.035839 + 14 I 0.102504 -0.030430 0.080432 + 15 H -0.138307 -0.105544 -0.303189 + 16 C -0.084863 -0.099941 -0.262981 + 17 H -0.134068 -0.086238 -0.278970 + 18 H -0.017578 -0.111314 -0.241017 + + Mode: 14 Frequency (cm-1): 62.2676 Intensity (km/mol): 0.8917 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.021202 -0.026918 -0.002771 + 2 C -0.026238 -0.014223 -0.049378 + 3 C -0.157655 0.034510 -0.164361 + 4 C -0.000232 -0.034092 -0.029855 + 5 F 0.165377 -0.072329 0.127245 + 6 F -0.059006 0.108700 0.039090 + 7 F 0.031654 -0.201913 -0.160608 + 8 C 0.090681 -0.074485 0.068456 + 9 N 0.155969 -0.131292 0.146397 + 10 H -0.025358 -0.008621 -0.048513 + 11 H -0.017468 -0.018949 -0.054693 + 12 O -0.395364 0.132242 -0.373455 + 13 I 0.022514 -0.005599 0.042447 + 14 I -0.009747 0.007607 0.010991 + 15 H 0.026114 0.424954 -0.053481 + 16 C 0.050849 0.266798 -0.048664 + 17 H 0.229668 0.184372 -0.098862 + 18 H -0.060108 0.206569 0.009385 + + Mode: 15 Frequency (cm-1): 81.2168 Intensity (km/mol): 0.1601 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.002972 0.003074 -0.022852 + 2 C -0.002097 0.003742 -0.020959 + 3 C 0.003928 -0.004162 -0.011482 + 4 C 0.005072 -0.005079 0.001854 + 5 F 0.008074 -0.014577 0.012796 + 6 F 0.002302 0.008148 0.008278 + 7 F 0.006130 -0.008298 -0.001916 + 8 C -0.005250 -0.003755 -0.017334 + 9 N -0.009439 -0.011325 -0.011564 + 10 H -0.006666 0.003918 -0.031405 + 11 H 0.000162 0.002501 -0.020450 + 12 O 0.009188 -0.012720 -0.008619 + 13 I -0.000083 -0.000418 0.000306 + 14 I 0.001553 0.000002 0.001385 + 15 H -0.078477 -0.511544 -0.044146 + 16 C -0.032066 0.050834 0.039841 + 17 H -0.257052 0.280623 0.518139 + 18 H 0.228593 0.381988 -0.330386 + + Mode: 16 Frequency (cm-1): 95.6801 Intensity (km/mol): 11.3553 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.130440 0.013346 -0.105052 + 2 C -0.120019 0.009594 -0.102065 + 3 C -0.008265 -0.017741 -0.018948 + 4 C 0.033785 -0.033636 -0.022147 + 5 F 0.068606 -0.017493 -0.012109 + 6 F 0.052804 -0.020334 -0.016020 + 7 F 0.033468 -0.083783 -0.026229 + 8 C -0.068115 0.004724 -0.071169 + 9 N 0.005929 0.002000 -0.042001 + 10 H -0.112574 0.006006 -0.084232 + 11 H -0.130729 0.015740 -0.099505 + 12 O 0.102889 -0.041404 0.084931 + 13 I -0.001132 0.000053 -0.002364 + 14 I 0.008352 -0.002491 0.008568 + 15 H 0.007125 0.521000 0.351785 + 16 C -0.117481 0.231489 0.233431 + 17 H 0.012179 0.107746 -0.013783 + 18 H -0.431813 0.104353 0.348195 + + Mode: 17 Frequency (cm-1): 104.7779 Intensity (km/mol): 5.7742 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.065344 -0.073897 0.235787 + 2 C -0.048901 -0.143609 0.242839 + 3 C -0.086425 -0.047343 0.134436 + 4 C 0.019079 -0.086976 -0.042023 + 5 F 0.119391 0.085669 -0.133447 + 6 F 0.023903 -0.248495 -0.122778 + 7 F 0.030367 -0.145628 -0.080622 + 8 C -0.024199 0.120333 0.066115 + 9 N 0.067931 0.420831 -0.188607 + 10 H -0.127470 -0.038283 0.294458 + 11 H -0.043071 -0.145827 0.245201 + 12 O -0.183313 0.124256 0.091076 + 13 I 0.005848 0.000490 -0.000500 + 14 I -0.003390 -0.001613 -0.006606 + 15 H -0.065058 -0.077243 -0.090136 + 16 C 0.065570 0.071414 0.020419 + 17 H 0.105558 0.122990 0.240212 + 18 H 0.181876 0.181292 -0.099547 + + Mode: 18 Frequency (cm-1): 125.2048 Intensity (km/mol): 13.6616 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.188783 0.051661 -0.068493 + 2 C -0.179029 0.036608 -0.060757 + 3 C -0.067537 0.020176 0.014667 + 4 C -0.014080 -0.000563 -0.008852 + 5 F 0.034750 0.043572 -0.012709 + 6 F 0.027026 0.008572 -0.007268 + 7 F -0.019126 -0.088442 -0.003226 + 8 C 0.046704 0.024912 0.043713 + 9 N 0.441857 0.010084 0.199256 + 10 H -0.242190 0.077196 -0.084575 + 11 H -0.143513 0.019767 -0.011159 + 12 O 0.082503 0.000821 0.161488 + 13 I -0.003614 0.002186 -0.001572 + 14 I -0.001432 0.000504 0.003317 + 15 H -0.239615 -0.230206 -0.338938 + 16 C -0.164580 -0.097350 -0.272474 + 17 H -0.267846 -0.034298 -0.193168 + 18 H 0.030623 -0.062068 -0.292343 + + Mode: 19 Frequency (cm-1): 193.2115 Intensity (km/mol): 7.1452 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.201057 0.227591 0.116126 + 2 C -0.031477 0.177689 -0.151454 + 3 C -0.066646 -0.004759 -0.017521 + 4 C -0.059255 -0.045153 -0.031909 + 5 F 0.052995 0.068570 -0.061916 + 6 F -0.013987 -0.098628 -0.059072 + 7 F -0.052828 -0.218744 -0.053788 + 8 C 0.100155 0.217592 0.106989 + 9 N -0.232655 -0.022994 0.223196 + 10 H 0.339160 0.171432 0.307066 + 11 H -0.093967 0.201639 -0.438609 + 12 O 0.054046 -0.155049 0.056464 + 13 I -0.002567 0.003287 0.005919 + 14 I 0.003440 -0.003455 -0.007222 + 15 H -0.030623 -0.005349 -0.096614 + 16 C 0.032648 0.023198 -0.046345 + 17 H -0.007071 0.039127 -0.043171 + 18 H 0.216641 -0.013615 0.019904 + + Mode: 20 Frequency (cm-1): 199.6683 Intensity (km/mol): 0.0788 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.040746 0.084139 0.000719 + 2 C 0.051147 0.031341 0.004417 + 3 C 0.002520 -0.009621 0.010690 + 4 C -0.001162 -0.018104 0.006876 + 5 F 0.018866 0.016151 -0.013915 + 6 F -0.005529 -0.057092 -0.015584 + 7 F 0.001808 -0.028445 -0.003910 + 8 C 0.020843 0.071851 0.009795 + 9 N -0.043443 -0.012925 0.069416 + 10 H 0.021145 0.092411 0.000825 + 11 H 0.094647 0.007348 -0.020102 + 12 O -0.012777 -0.037475 -0.012469 + 13 I 0.342236 -0.332248 -0.491607 + 14 I -0.349228 0.333758 0.487688 + 15 H 0.017149 -0.022013 0.013983 + 16 C -0.005139 -0.005958 -0.001222 + 17 H -0.065294 0.006952 -0.033363 + 18 H 0.036473 -0.021973 0.022966 + + Mode: 21 Frequency (cm-1): 213.2860 Intensity (km/mol): 2.1148 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.113800 -0.207320 0.170614 + 2 C -0.167997 0.004579 -0.097212 + 3 C -0.043790 0.029766 -0.051608 + 4 C -0.035515 0.037073 -0.043263 + 5 F -0.036480 -0.016716 0.011063 + 6 F 0.018991 0.158386 0.019916 + 7 F -0.041793 -0.043326 -0.017647 + 8 C 0.049104 -0.141064 0.072773 + 9 N 0.005934 0.042601 -0.120409 + 10 H 0.330789 -0.297068 0.342913 + 11 H -0.419213 0.132305 -0.256974 + 12 O 0.093184 0.023014 0.085894 + 13 I 0.002028 -0.002545 -0.003539 + 14 I -0.003115 0.002838 0.002493 + 15 H -0.150871 0.090964 -0.176360 + 16 C 0.044155 0.039939 -0.034599 + 17 H 0.317018 -0.012002 0.133703 + 18 H 0.094434 0.060081 -0.052123 + + Mode: 22 Frequency (cm-1): 234.7722 Intensity (km/mol): 1.1050 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.016378 0.035512 -0.032953 + 2 C 0.202344 -0.093764 0.189097 + 3 C -0.013776 0.010643 -0.024167 + 4 C -0.094503 0.039562 -0.098449 + 5 F -0.033897 0.020909 -0.038053 + 6 F 0.048061 0.259834 0.003279 + 7 F -0.111654 -0.254234 -0.060595 + 8 C 0.016246 0.008550 0.007064 + 9 N -0.033569 0.017382 -0.019145 + 10 H -0.275681 0.144054 -0.259254 + 11 H 0.485647 -0.234769 0.462225 + 12 O 0.081539 -0.008196 0.068434 + 13 I -0.001333 -0.000245 -0.001173 + 14 I -0.000803 -0.000081 -0.000983 + 15 H 0.124492 -0.066014 0.126944 + 16 C -0.000911 -0.031807 0.036308 + 17 H -0.105859 -0.010344 -0.022715 + 18 H -0.057115 -0.030272 0.026345 + + Mode: 23 Frequency (cm-1): 272.8799 Intensity (km/mol): 2.3973 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.109571 -0.125863 -0.135405 + 2 C 0.120565 0.138237 -0.034583 + 3 C -0.027724 0.090953 0.058569 + 4 C -0.124378 0.111568 0.149627 + 5 F 0.181730 0.499408 0.056500 + 6 F -0.206162 -0.134810 0.049600 + 7 F -0.136891 -0.135144 0.135283 + 8 C 0.018790 -0.244638 -0.115914 + 9 N 0.124465 -0.091837 -0.236425 + 10 H 0.205372 -0.186418 -0.311487 + 11 H 0.074047 0.162666 0.065023 + 12 O -0.022644 -0.174813 -0.024309 + 13 I 0.000339 0.000422 0.000507 + 14 I -0.000211 0.000042 -0.000209 + 15 H 0.113432 0.001032 0.087944 + 16 C 0.013750 0.001422 0.014091 + 17 H 0.088450 -0.015109 0.052705 + 18 H -0.143009 0.041577 -0.053695 + + Mode: 24 Frequency (cm-1): 357.2740 Intensity (km/mol): 2.9839 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.057924 -0.010566 0.030978 + 2 C -0.022904 -0.073205 0.030958 + 3 C -0.037115 -0.088648 0.006901 + 4 C 0.015801 0.035465 -0.003120 + 5 F 0.048235 0.092529 -0.021737 + 6 F 0.082871 0.094012 0.013140 + 7 F 0.028825 0.092354 -0.047614 + 8 C -0.061343 0.020938 0.018067 + 9 N 0.000977 0.028394 0.037829 + 10 H -0.106752 0.014431 0.042924 + 11 H 0.010438 -0.089825 0.046050 + 12 O -0.050093 -0.259893 -0.065764 + 13 I -0.000159 -0.000104 0.000010 + 14 I 0.000172 -0.000109 -0.000039 + 15 H -0.602677 0.149616 -0.377409 + 16 C -0.016795 -0.001990 0.044020 + 17 H 0.176497 -0.054867 0.112244 + 18 H 0.434040 -0.114623 0.235839 + + Mode: 25 Frequency (cm-1): 363.6514 Intensity (km/mol): 0.6515 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.024545 -0.009304 0.029963 + 2 C -0.038511 -0.032178 -0.001931 + 3 C -0.032785 -0.039312 0.001425 + 4 C 0.003826 0.012258 -0.002697 + 5 F 0.023151 0.032310 -0.005420 + 6 F 0.038244 0.034162 0.005498 + 7 F 0.015512 0.047706 -0.019225 + 8 C 0.033394 0.001080 0.054781 + 9 N -0.023806 0.026323 0.011410 + 10 H -0.034116 -0.002342 0.058841 + 11 H -0.035398 -0.034019 -0.011288 + 12 O -0.024386 -0.097753 -0.011293 + 13 I 0.000051 -0.000119 -0.000027 + 14 I -0.000198 0.000090 -0.000062 + 15 H 0.564905 -0.138945 0.349956 + 16 C 0.008730 -0.013107 -0.051888 + 17 H -0.018315 0.007661 -0.017371 + 18 H -0.596465 0.163775 -0.340391 + + Mode: 26 Frequency (cm-1): 382.2724 Intensity (km/mol): 0.5577 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.005140 -0.027159 0.019673 + 2 C -0.018632 -0.012796 -0.002559 + 3 C -0.009061 -0.008953 0.001843 + 4 C 0.002883 0.003318 0.000192 + 5 F 0.003707 0.008898 -0.000819 + 6 F 0.007121 0.009810 0.002466 + 7 F 0.000991 0.010509 -0.004574 + 8 C -0.001091 -0.024831 0.012979 + 9 N -0.000446 0.004382 -0.015193 + 10 H 0.020610 -0.034243 0.030061 + 11 H -0.047846 0.001633 -0.020874 + 12 O -0.006050 -0.017743 0.001416 + 13 I -0.000044 -0.000011 0.000006 + 14 I 0.000020 -0.000000 0.000009 + 15 H 0.267540 -0.087346 0.163455 + 16 C 0.013247 0.048036 -0.012999 + 17 H -0.666019 0.187143 -0.408267 + 18 H 0.397671 -0.129315 0.249845 + + Mode: 27 Frequency (cm-1): 439.7729 Intensity (km/mol): 1.7161 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.066480 -0.090739 0.090930 + 2 C -0.006174 -0.174961 0.020082 + 3 C 0.077678 -0.122251 0.077700 + 4 C 0.023859 -0.014967 -0.006439 + 5 F 0.007409 0.078435 -0.110340 + 6 F -0.092804 0.103255 0.065259 + 7 F 0.030356 -0.036379 0.051475 + 8 C -0.123949 0.253901 -0.348939 + 9 N 0.069918 -0.141888 0.096128 + 10 H 0.246189 -0.136237 0.538589 + 11 H -0.317517 -0.022244 -0.316919 + 12 O -0.036425 0.061298 0.017159 + 13 I -0.000134 0.000067 -0.000104 + 14 I 0.000375 -0.000054 0.000172 + 15 H 0.174079 -0.034825 0.111253 + 16 C 0.013838 0.012921 -0.002679 + 17 H -0.003039 0.022649 0.006268 + 18 H -0.101818 0.048814 -0.059758 + + Mode: 28 Frequency (cm-1): 440.6103 Intensity (km/mol): 4.0385 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.114243 -0.017424 -0.025069 + 2 C -0.106287 -0.263368 -0.074560 + 3 C -0.040543 -0.081950 -0.157017 + 4 C 0.031993 -0.017185 -0.064247 + 5 F 0.199049 0.030418 -0.006240 + 6 F -0.155888 0.040631 -0.062642 + 7 F -0.058100 0.067262 0.236389 + 8 C 0.379502 0.092910 0.063669 + 9 N -0.151317 -0.021734 -0.016054 + 10 H -0.484727 0.174469 0.032463 + 11 H 0.122062 -0.376513 0.136653 + 12 O 0.075661 0.089081 -0.002998 + 13 I 0.000242 0.000029 0.000111 + 14 I -0.000245 0.000151 0.000114 + 15 H -0.199040 0.033107 -0.128901 + 16 C -0.015869 -0.007649 0.002930 + 17 H -0.012764 -0.012003 -0.006635 + 18 H 0.156018 -0.052385 0.078867 + + Mode: 29 Frequency (cm-1): 477.3814 Intensity (km/mol): 0.7290 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.055370 0.012564 0.106828 + 2 C 0.019950 0.057515 0.034967 + 3 C 0.259247 0.055319 -0.151887 + 4 C 0.123909 -0.015921 -0.086611 + 5 F 0.082059 -0.073177 -0.173388 + 6 F -0.296368 0.080932 -0.058788 + 7 F 0.077737 -0.111691 0.269042 + 8 C -0.453996 -0.121490 0.277907 + 9 N 0.058482 0.248604 0.143330 + 10 H 0.120959 -0.089000 0.011198 + 11 H -0.123601 0.140930 0.038637 + 12 O 0.197957 -0.094675 -0.295596 + 13 I 0.000466 -0.000037 0.000160 + 14 I 0.000150 -0.000007 0.000122 + 15 H 0.111676 -0.022204 0.070045 + 16 C -0.007407 0.005574 -0.016106 + 17 H -0.062048 0.019544 -0.039278 + 18 H -0.151038 0.040619 -0.077022 + + Mode: 30 Frequency (cm-1): 493.8460 Intensity (km/mol): 1.9914 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.115675 0.055213 -0.121246 + 2 C -0.082370 0.023237 -0.084738 + 3 C 0.099096 -0.054800 0.125029 + 4 C 0.155004 -0.070196 0.168309 + 5 F -0.275267 0.137562 -0.349448 + 6 F -0.164956 0.054526 0.369660 + 7 F 0.363549 -0.143025 -0.099952 + 8 C 0.317346 -0.103333 0.179136 + 9 N -0.097369 0.015250 -0.088998 + 10 H -0.228723 0.106642 -0.200128 + 11 H -0.003012 -0.016750 -0.007806 + 12 O -0.063733 0.032527 -0.011669 + 13 I -0.000009 0.000012 -0.000044 + 14 I -0.000177 0.000161 0.000243 + 15 H -0.177011 0.042754 -0.109489 + 16 C -0.021448 0.000291 0.001272 + 17 H -0.014354 -0.005084 -0.006772 + 18 H 0.065541 -0.021287 0.035792 + + Mode: 31 Frequency (cm-1): 575.0219 Intensity (km/mol): 8.2190 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.154359 -0.149141 0.091449 + 2 C -0.082426 -0.176292 0.041901 + 3 C 0.232952 0.142782 -0.179626 + 4 C -0.054929 0.106173 0.108844 + 5 F -0.175297 0.164598 0.190559 + 6 F 0.088963 -0.182097 0.073527 + 7 F -0.050121 -0.083267 -0.159295 + 8 C 0.063538 0.158628 -0.013759 + 9 N -0.050032 0.029694 0.088821 + 10 H -0.268342 -0.069539 0.369044 + 11 H -0.300588 -0.045412 0.320848 + 12 O 0.252901 0.031642 -0.273521 + 13 I 0.000194 -0.000120 0.000023 + 14 I 0.000011 0.000070 0.000164 + 15 H -0.014344 0.005300 -0.009403 + 16 C -0.012010 0.007179 -0.008256 + 17 H -0.066639 0.021465 -0.032895 + 18 H -0.035979 0.015651 -0.022507 + + Mode: 32 Frequency (cm-1): 646.9865 Intensity (km/mol): 26.7579 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.139133 0.097037 -0.045823 + 2 C 0.085756 -0.203311 -0.203032 + 3 C -0.036162 -0.221333 -0.167913 + 4 C -0.079522 -0.157575 0.029538 + 5 F 0.071657 0.105882 -0.043518 + 6 F 0.065811 -0.055631 0.254409 + 7 F -0.154935 0.095191 -0.098945 + 8 C -0.228799 -0.094230 0.137350 + 9 N 0.019707 0.110716 0.060333 + 10 H 0.062790 0.114578 -0.204683 + 11 H 0.355624 -0.355891 -0.428737 + 12 O 0.063356 0.186114 0.038598 + 13 I -0.000090 -0.000051 -0.000063 + 14 I 0.000044 0.000043 0.000095 + 15 H 0.019478 -0.011670 0.013765 + 16 C -0.000031 -0.004979 0.000257 + 17 H 0.039094 -0.014452 0.021703 + 18 H 0.003052 -0.007141 0.004885 + + Mode: 33 Frequency (cm-1): 680.2259 Intensity (km/mol): 1.0971 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.117238 0.061211 -0.117285 + 2 C 0.028535 -0.014290 -0.012247 + 3 C 0.301574 -0.145233 0.259054 + 4 C -0.025362 -0.009297 -0.016802 + 5 F 0.036707 0.002577 0.025594 + 6 F 0.036933 0.054049 -0.058691 + 7 F -0.153141 -0.016647 -0.026610 + 8 C 0.086043 -0.060496 0.103620 + 9 N -0.024662 0.023943 -0.014254 + 10 H 0.349769 -0.134261 0.283503 + 11 H -0.369852 0.182657 -0.449542 + 12 O -0.057120 0.043820 -0.055610 + 13 I -0.000006 0.000032 -0.000094 + 14 I 0.000024 0.000032 0.000147 + 15 H -0.202574 0.065335 -0.134605 + 16 C 0.001509 0.000579 0.007575 + 17 H -0.161310 0.036721 -0.087351 + 18 H -0.145518 0.054364 -0.078696 + + Mode: 34 Frequency (cm-1): 726.1729 Intensity (km/mol): 1.5238 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.086775 -0.082044 0.065475 + 2 C -0.054860 0.229493 0.173808 + 3 C 0.052177 0.221576 -0.000618 + 4 C -0.041075 -0.188355 -0.026598 + 5 F 0.222913 -0.150081 -0.252576 + 6 F 0.031410 -0.033741 0.293702 + 7 F -0.263648 0.106819 -0.067177 + 8 C 0.107002 0.067973 -0.087462 + 9 N -0.006111 -0.057869 -0.026484 + 10 H -0.084487 -0.078431 0.063745 + 11 H -0.233549 0.340929 0.516615 + 12 O 0.050148 -0.060543 -0.075053 + 13 I -0.000047 -0.000031 -0.000013 + 14 I -0.000029 -0.000024 -0.000076 + 15 H 0.025970 -0.003869 0.014933 + 16 C 0.002048 0.000634 -0.002018 + 17 H 0.002281 0.001024 -0.001181 + 18 H 0.019946 -0.004337 0.007686 + + Mode: 35 Frequency (cm-1): 751.6637 Intensity (km/mol): 54.9177 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000671 -0.004047 -0.000187 + 2 C 0.032824 -0.006393 0.018341 + 3 C -0.050036 0.019558 -0.040152 + 4 C -0.010527 0.002089 -0.006583 + 5 F 0.000438 -0.002356 -0.004418 + 6 F -0.002520 -0.008904 0.013137 + 7 F 0.020619 0.004983 0.004820 + 8 C 0.001491 0.001450 -0.001684 + 9 N 0.000250 -0.001631 -0.000450 + 10 H 0.131354 -0.058718 0.112270 + 11 H 0.010713 0.004128 -0.013052 + 12 O 0.007808 -0.003465 0.011197 + 13 I -0.000022 0.000005 0.000006 + 14 I 0.000021 -0.000014 -0.000005 + 15 H -0.445422 0.137723 -0.315776 + 16 C 0.090721 -0.025489 0.057291 + 17 H -0.486947 0.102058 -0.278145 + 18 H -0.462097 0.164707 -0.253956 + + Mode: 36 Frequency (cm-1): 828.6965 Intensity (km/mol): 24.0524 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.113350 0.053578 -0.099181 + 2 C 0.127411 -0.054688 0.111888 + 3 C -0.110747 0.043943 -0.096588 + 4 C -0.024925 0.011965 -0.028379 + 5 F 0.002061 -0.003365 -0.003814 + 6 F -0.003205 -0.021468 0.029538 + 7 F 0.038428 0.009790 0.011119 + 8 C 0.028139 -0.022429 0.029395 + 9 N -0.004275 0.002014 -0.006789 + 10 H 0.566119 -0.228789 0.504879 + 11 H -0.254389 0.134175 -0.318581 + 12 O 0.023806 -0.008579 0.018161 + 13 I -0.000022 -0.000008 0.000020 + 14 I 0.000015 -0.000029 -0.000046 + 15 H 0.118148 -0.037035 0.089232 + 16 C -0.055013 0.018907 -0.030327 + 17 H 0.157607 -0.027051 0.095177 + 18 H 0.160136 -0.055395 0.091927 + + Mode: 37 Frequency (cm-1): 936.8228 Intensity (km/mol): 14.8915 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.023244 -0.000190 0.021419 + 2 C 0.052684 -0.030260 0.065024 + 3 C -0.020748 0.014119 -0.022064 + 4 C 0.019179 -0.007482 0.020875 + 5 F -0.001695 0.000409 -0.001747 + 6 F -0.001737 0.001935 -0.005959 + 7 F -0.007254 0.000133 -0.003571 + 8 C 0.006751 -0.004321 0.002342 + 9 N -0.000173 -0.002307 -0.004322 + 10 H -0.443038 0.195054 -0.377330 + 11 H -0.531787 0.259907 -0.510089 + 12 O 0.008840 -0.004440 0.004123 + 13 I 0.000001 -0.000018 -0.000023 + 14 I -0.000059 0.000020 -0.000046 + 15 H -0.017145 0.005782 -0.011342 + 16 C 0.011112 -0.006291 0.007565 + 17 H -0.014053 -0.000715 -0.006295 + 18 H -0.021129 0.005396 -0.012169 + + Mode: 38 Frequency (cm-1): 1002.6453 Intensity (km/mol): 1.2915 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.027290 -0.407265 -0.252097 + 2 C 0.124072 0.026319 -0.099623 + 3 C -0.026753 0.043390 0.038908 + 4 C -0.008913 0.018756 0.002455 + 5 F 0.008398 -0.018299 -0.013293 + 6 F -0.001020 0.004621 0.001419 + 7 F 0.004411 0.002534 0.003500 + 8 C 0.020801 0.175071 0.061973 + 9 N -0.077941 0.172318 0.198898 + 10 H 0.163696 -0.506227 -0.565201 + 11 H -0.054006 0.120484 0.016314 + 12 O -0.051895 -0.007478 0.056854 + 13 I -0.000034 0.000006 -0.000011 + 14 I 0.000015 0.000010 0.000022 + 15 H 0.003751 -0.000229 0.005309 + 16 C -0.008478 0.003491 -0.002664 + 17 H 0.011099 -0.002405 0.003748 + 18 H 0.037869 -0.009345 0.019699 + + Mode: 39 Frequency (cm-1): 1019.1747 Intensity (km/mol): 213.5092 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.011072 0.008440 -0.026386 + 2 C 0.036112 -0.055133 -0.007616 + 3 C -0.118676 0.088388 -0.063272 + 4 C 0.619465 -0.112090 0.464520 + 5 F -0.055420 0.008337 -0.037225 + 6 F -0.048287 0.077095 -0.143822 + 7 F -0.246552 -0.014397 -0.092686 + 8 C -0.010398 -0.001686 0.002207 + 9 N -0.000080 0.004651 0.004457 + 10 H 0.305371 -0.120842 0.273295 + 11 H 0.204226 -0.144868 0.027650 + 12 O 0.006929 -0.022048 0.029690 + 13 I -0.000082 0.000060 0.000057 + 14 I 0.000074 -0.000020 -0.000025 + 15 H -0.008144 0.029409 -0.001674 + 16 C -0.005766 0.000412 -0.004702 + 17 H -0.021468 0.014498 0.013717 + 18 H -0.053646 0.016324 -0.032963 + + Mode: 40 Frequency (cm-1): 1067.7936 Intensity (km/mol): 139.2123 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.052283 -0.058738 0.000953 + 2 C 0.016456 0.207271 0.099760 + 3 C 0.016146 -0.215991 -0.164011 + 4 C -0.297993 -0.497959 0.321002 + 5 F -0.002466 0.093226 0.018196 + 6 F 0.024666 0.132110 -0.181966 + 7 F 0.118667 0.044153 0.002150 + 8 C 0.026542 0.024704 -0.011533 + 9 N -0.005738 -0.002149 0.003660 + 10 H 0.028772 -0.089884 0.071831 + 11 H -0.202497 0.343471 0.406539 + 12 O 0.062335 0.071664 -0.027334 + 13 I -0.000028 0.000058 0.000045 + 14 I 0.000009 -0.000044 -0.000103 + 15 H 0.013526 -0.005045 0.007866 + 16 C 0.002698 0.000478 0.001627 + 17 H 0.005030 -0.004433 -0.008353 + 18 H 0.026865 -0.000971 0.008569 + + Mode: 41 Frequency (cm-1): 1114.5985 Intensity (km/mol): 361.7243 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.053520 -0.044247 0.032182 + 2 C -0.026990 0.235878 0.148468 + 3 C -0.021181 -0.245568 -0.099461 + 4 C 0.376725 -0.254994 -0.497290 + 5 F -0.129197 0.170432 0.182690 + 6 F -0.025901 -0.017900 0.081534 + 7 F -0.055423 0.009322 0.021969 + 8 C 0.041715 0.038681 -0.023679 + 9 N -0.005667 -0.008516 0.000499 + 10 H 0.211600 -0.213312 -0.374997 + 11 H -0.009580 0.233066 0.102625 + 12 O 0.002086 0.017316 0.006219 + 13 I -0.000111 -0.000020 -0.000080 + 14 I -0.000007 0.000008 0.000014 + 15 H -0.001806 0.005993 -0.003266 + 16 C 0.006361 -0.001776 0.002450 + 17 H -0.007304 0.002276 -0.002108 + 18 H -0.011108 0.004929 -0.007396 + + Mode: 42 Frequency (cm-1): 1243.4887 Intensity (km/mol): 6.1005 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.125310 0.069670 -0.106574 + 2 C -0.000400 -0.186730 -0.090919 + 3 C 0.019656 0.254508 0.094311 + 4 C 0.009761 -0.249779 -0.114568 + 5 F -0.029451 0.049207 0.045812 + 6 F 0.000434 0.028534 -0.010409 + 7 F 0.019198 0.018415 0.013162 + 8 C -0.034310 -0.029229 0.024846 + 9 N 0.001060 0.017561 0.009327 + 10 H -0.081585 0.218557 0.274142 + 11 H -0.532823 0.104899 0.579784 + 12 O -0.040210 -0.043315 0.024751 + 13 I -0.000016 -0.000011 -0.000023 + 14 I 0.000013 0.000009 0.000024 + 15 H -0.005935 0.003968 -0.003800 + 16 C 0.001377 -0.001139 0.000377 + 17 H -0.003211 0.003032 0.007002 + 18 H -0.012925 -0.000346 -0.002789 + + Mode: 43 Frequency (cm-1): 1273.0071 Intensity (km/mol): 10.5918 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.064206 -0.025992 0.063233 + 2 C -0.011624 -0.014495 0.004436 + 3 C 0.006990 0.147907 0.067039 + 4 C -0.030141 -0.130867 -0.023322 + 5 F -0.008515 0.021375 0.015787 + 6 F 0.002701 0.018225 -0.012797 + 7 F 0.016200 0.010008 0.005477 + 8 C 0.011286 0.010425 -0.010319 + 9 N 0.000402 -0.007539 -0.004463 + 10 H 0.068247 -0.120819 -0.174323 + 11 H 0.543766 -0.327391 -0.700029 + 12 O 0.016031 -0.014887 -0.025942 + 13 I 0.000007 -0.000012 0.000002 + 14 I -0.000006 0.000007 -0.000009 + 15 H 0.002384 -0.001184 0.002195 + 16 C -0.002564 0.000934 -0.001092 + 17 H 0.000540 -0.000813 -0.003127 + 18 H 0.003760 0.000536 -0.000040 + + Mode: 44 Frequency (cm-1): 1289.5589 Intensity (km/mol): 9.6000 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.041756 -0.081021 0.005120 + 2 C 0.112751 0.079583 -0.077311 + 3 C -0.008202 -0.005867 0.006417 + 4 C 0.017957 -0.010337 -0.027954 + 5 F -0.004252 0.003894 0.005826 + 6 F -0.000939 -0.001515 0.004582 + 7 F -0.001982 0.000473 0.001400 + 8 C -0.016173 -0.019620 0.009880 + 9 N 0.001060 0.002049 -0.000757 + 10 H -0.589383 0.252415 0.707424 + 11 H 0.174455 0.057511 -0.132073 + 12 O -0.012043 0.002259 0.014325 + 13 I -0.000021 0.000001 -0.000011 + 14 I 0.000011 0.000000 0.000006 + 15 H 0.008390 0.022420 0.008242 + 16 C -0.004140 -0.000965 -0.003985 + 17 H -0.008992 0.008264 0.021110 + 18 H 0.008797 -0.003683 0.002251 + + Mode: 45 Frequency (cm-1): 1382.3996 Intensity (km/mol): 2.8578 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.001880 0.002011 -0.000975 + 2 C -0.003774 -0.001584 0.002817 + 3 C 0.000198 -0.000473 -0.000286 + 4 C -0.002886 0.000786 -0.000409 + 5 F 0.000395 -0.000204 -0.000172 + 6 F 0.000188 -0.000174 0.000325 + 7 F 0.001124 -0.000111 0.000318 + 8 C 0.000000 0.000325 -0.000256 + 9 N 0.000240 0.000100 0.000401 + 10 H 0.014135 -0.005055 -0.016153 + 11 H -0.001146 -0.003705 0.001932 + 12 O 0.000481 0.000137 -0.000538 + 13 I 0.000002 -0.000001 0.000000 + 14 I -0.000001 0.000001 -0.000000 + 15 H 0.124160 0.778226 0.155644 + 16 C -0.010399 -0.087750 -0.024856 + 17 H -0.243397 0.138881 0.371251 + 18 H 0.241293 0.129502 -0.233231 + + Mode: 46 Frequency (cm-1): 1384.6127 Intensity (km/mol): 1.5548 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000871 -0.000090 -0.000521 + 2 C -0.002266 0.000318 0.001797 + 3 C 0.000845 -0.000583 -0.000586 + 4 C -0.001579 -0.000146 0.000529 + 5 F 0.000267 -0.000060 -0.000153 + 6 F 0.000123 0.000094 -0.000133 + 7 F 0.000598 0.000173 0.000027 + 8 C 0.000471 0.000596 -0.000334 + 9 N -0.000188 -0.000079 0.000356 + 10 H 0.003682 -0.002088 -0.009249 + 11 H 0.001855 -0.002216 -0.002324 + 12 O -0.000021 0.000082 -0.000120 + 13 I -0.000000 -0.000000 0.000000 + 14 I -0.000000 -0.000000 -0.000001 + 15 H -0.018610 -0.035159 -0.107285 + 16 C 0.050655 0.015664 -0.074884 + 17 H -0.212551 0.294305 0.554817 + 18 H -0.373423 -0.446556 0.447084 + + Mode: 47 Frequency (cm-1): 1540.3446 Intensity (km/mol): 74.6256 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.228340 0.044906 0.282705 + 2 C 0.255995 -0.037959 -0.272084 + 3 C -0.025045 0.011775 0.032294 + 4 C 0.001814 -0.009638 -0.006894 + 5 F -0.000190 -0.001577 -0.000297 + 6 F 0.000456 0.002738 -0.000949 + 7 F 0.002246 0.001872 0.001049 + 8 C 0.016524 0.014343 -0.019374 + 9 N 0.006825 -0.031209 -0.025807 + 10 H 0.243880 -0.296831 -0.494357 + 11 H -0.269757 0.291534 0.411407 + 12 O -0.015475 0.004467 0.019219 + 13 I -0.000011 -0.000010 -0.000024 + 14 I -0.000009 0.000013 0.000010 + 15 H 0.004697 0.008911 0.004538 + 16 C -0.011046 0.002194 -0.007217 + 17 H 0.001421 0.003738 0.016936 + 18 H 0.007749 -0.007203 0.008243 + + Mode: 48 Frequency (cm-1): 1645.7004 Intensity (km/mol): 247.9732 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.052515 -0.015015 -0.053379 + 2 C 0.012659 0.003687 -0.010740 + 3 C -0.551774 -0.152810 0.545454 + 4 C 0.010166 -0.014459 -0.016546 + 5 F 0.002215 -0.012724 -0.006944 + 6 F 0.000324 0.007791 -0.002365 + 7 F 0.003684 0.004372 0.003088 + 8 C -0.001507 -0.005464 -0.002915 + 9 N -0.003314 0.011555 0.011675 + 10 H -0.043991 0.053263 0.043553 + 11 H -0.163893 0.079574 0.206694 + 12 O 0.371319 0.119393 -0.363893 + 13 I -0.000003 -0.000006 -0.000035 + 14 I 0.000003 0.000026 0.000022 + 15 H -0.007498 -0.000961 -0.003060 + 16 C -0.004478 0.001285 -0.001997 + 17 H 0.000191 0.001955 0.005348 + 18 H -0.004981 -0.004850 0.003691 + + Mode: 49 Frequency (cm-1): 2225.8256 Intensity (km/mol): 4.5318 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.027938 0.081417 0.075100 + 2 C -0.009822 0.005570 0.012350 + 3 C 0.005423 -0.001388 -0.006965 + 4 C -0.000352 0.000043 0.000009 + 5 F 0.000040 0.000114 0.000035 + 6 F 0.000077 -0.000202 -0.000039 + 7 F 0.000180 -0.000081 -0.000032 + 8 C 0.203562 -0.540959 -0.558800 + 9 N -0.145514 0.388369 0.403899 + 10 H -0.009237 0.050446 0.047870 + 11 H 0.006718 -0.002001 -0.004963 + 12 O -0.002232 -0.000967 0.002114 + 13 I -0.000026 0.000013 0.000000 + 14 I 0.000007 -0.000003 0.000017 + 15 H 0.001591 -0.000999 -0.003043 + 16 C 0.002511 -0.000435 0.001457 + 17 H -0.003482 0.000474 -0.003594 + 18 H -0.006060 -0.000248 -0.005533 + + Mode: 50 Frequency (cm-1): 3039.7870 Intensity (km/mol): 0.7118 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000612 0.000723 -0.000057 + 2 C -0.000038 -0.000055 0.000109 + 3 C -0.000065 0.000133 0.000116 + 4 C 0.000238 0.000035 0.000105 + 5 F -0.000026 -0.000007 -0.000004 + 6 F -0.000021 0.000001 -0.000033 + 7 F -0.000050 -0.000098 -0.000056 + 8 C 0.000049 -0.000018 0.000008 + 9 N 0.000039 -0.000008 0.000009 + 10 H -0.004594 -0.008521 0.000923 + 11 H -0.000235 -0.000445 -0.000115 + 12 O 0.000037 -0.000026 -0.000051 + 13 I 0.000000 -0.000000 0.000000 + 14 I 0.000000 -0.000000 0.000000 + 15 H 0.345471 0.045578 -0.476729 + 16 C -0.008070 0.002869 -0.002842 + 17 H -0.203693 -0.515692 0.153888 + 18 H -0.049699 0.437691 0.354923 + + Mode: 51 Frequency (cm-1): 3109.2989 Intensity (km/mol): 0.0290 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.016044 0.025717 -0.005828 + 2 C -0.039859 -0.071135 0.004463 + 3 C -0.001070 0.000275 0.001327 + 4 C 0.000060 0.000318 0.000142 + 5 F 0.000013 -0.000021 -0.000030 + 6 F -0.000056 0.000109 0.000045 + 7 F -0.000035 0.000033 0.000035 + 8 C -0.000166 0.000104 0.000279 + 9 N 0.000116 0.000021 -0.000120 + 10 H -0.147935 -0.299751 0.027262 + 11 H 0.437210 0.829501 -0.025647 + 12 O 0.000385 0.000088 -0.000398 + 13 I -0.000000 0.000001 -0.000002 + 14 I -0.000002 0.000001 -0.000001 + 15 H -0.001566 -0.000050 0.002058 + 16 C 0.000271 -0.000342 0.000008 + 17 H 0.000731 0.002591 -0.000748 + 18 H -0.000050 -0.000033 -0.000092 + + Mode: 52 Frequency (cm-1): 3123.4922 Intensity (km/mol): 3.1563 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.036217 -0.069965 0.008231 + 2 C -0.011738 -0.025255 -0.000757 + 3 C -0.000092 0.000087 0.000139 + 4 C -0.000042 0.000299 0.000052 + 5 F -0.000001 -0.000009 0.000005 + 6 F 0.000166 -0.000274 -0.000080 + 7 F 0.000029 -0.000079 -0.000106 + 8 C 0.000000 -0.000499 -0.000447 + 9 N -0.000374 0.000489 0.000775 + 10 H 0.418358 0.835056 -0.081461 + 11 H 0.159075 0.297313 -0.011353 + 12 O -0.000093 -0.000017 0.000094 + 13 I -0.000000 0.000000 -0.000001 + 14 I 0.000002 0.000001 0.000001 + 15 H 0.003992 0.000552 -0.005206 + 16 C -0.000173 0.000849 0.000024 + 17 H -0.003877 -0.008668 0.002447 + 18 H -0.000042 0.000919 0.000449 + + Mode: 53 Frequency (cm-1): 3212.0039 Intensity (km/mol): 0.2433 + Index Atom ---- Displacements (x/y/z) ---- + 1 C 0.000175 0.000052 0.000114 + 2 C -0.000087 0.000023 0.000072 + 3 C -0.000004 0.000037 -0.000020 + 4 C 0.000026 0.000009 -0.000004 + 5 F -0.000003 -0.000001 0.000001 + 6 F -0.000004 -0.000002 0.000000 + 7 F -0.000001 -0.000019 -0.000004 + 8 C 0.000018 -0.000131 -0.000148 + 9 N -0.000067 0.000061 0.000060 + 10 H 0.000005 -0.001932 0.000326 + 11 H -0.000424 -0.000633 0.000048 + 12 O -0.000012 -0.000012 0.000016 + 13 I -0.000000 0.000000 0.000000 + 14 I 0.000000 -0.000000 0.000000 + 15 H -0.438086 -0.046500 0.594677 + 16 C 0.055334 0.046248 -0.069131 + 17 H -0.221255 -0.594050 0.169029 + 18 H 0.000609 0.092349 0.057836 + + Mode: 54 Frequency (cm-1): 3219.4349 Intensity (km/mol): 0.0121 + Index Atom ---- Displacements (x/y/z) ---- + 1 C -0.000218 -0.000407 0.000129 + 2 C 0.000027 0.000011 -0.000005 + 3 C -0.000032 0.000040 0.000028 + 4 C 0.000095 0.000015 0.000044 + 5 F -0.000010 -0.000001 -0.000001 + 6 F -0.000008 0.000004 -0.000018 + 7 F 0.000043 -0.000128 -0.000044 + 8 C 0.000051 -0.000143 -0.000163 + 9 N -0.000070 0.000134 0.000133 + 10 H 0.002506 0.006262 -0.001039 + 11 H 0.000055 0.000021 -0.000109 + 12 O 0.000006 -0.000009 -0.000007 + 13 I 0.000000 -0.000000 -0.000000 + 14 I -0.000000 0.000000 0.000000 + 15 H -0.185252 -0.036884 0.243661 + 16 C 0.006627 -0.085354 -0.051962 + 17 H 0.170553 0.427385 -0.141519 + 18 H -0.065440 0.625910 0.516774 + +PES point character: Geometry corresponds to a transition state. + (Hint: Very small negative frequencies do not count towards being a + transition state, as they usually indicate noise on a very flat PES. See + the PESPointCharacter%NegativeFrequenciesTolerance keyword documentation.) + + + + + ============================ + Statistical Thermal Analysis *** ideal gas assumed *** + ============================ + + Pressure: 1.000000 atm. + Temperature: 298.150000 K + + + + Moments of Inertia [amu*bohr^2] and principal axis + ================================================== + + 4580.4675 7527.5335 10986.7727 + ------------------------------------------------ + 0.6416 0.6697 0.3740 + 0.1472 -0.5860 0.7968 + 0.7528 -0.4562 -0.4745 + + + The rotational contribution to the molecular entropy includes + a term, dependent on the symmetry number sigma. The results + reported below were computed using sigma = 1, determined from + the point group symmetry of the input geometry (NOSYM). + If this is not the correct symmetry, try symmetrizing the molecule before + running the calculation (note: linear molecules should be aligned along one + of the Cartesian axes). + Contributions from frequencies below 20 1/cm are not included in vibrational sums. + Their contributions, if any, are reported separately. + + + Temp Transl Rotat Vibrat Total + ---- ------ ----- ------ ----- + + 298.15 Entropy (cal/mol-K): 43.980 34.293 58.507 136.780 + Nuclear Internal Energy (kcal/mol): 0.889 0.889 67.676 69.453 + Constant Volume Heat Capacity (cal/mol-K): 2.981 2.981 44.248 50.209 + (c) Constant Volume Heat Capacity (cal/mol-K): 2.981 2.981 38.451 44.412 + + Contributions from frequencies below 20 1/cm + Frequency (1/cm): 19.225 + Entropy (cal/mol-K): 6.713 + Nuclear Internal Energy (kcal/mol): 0.593 + Constant Volume Heat Capacity (cal/mol-K): 1.986 + + Summary of energy terms + hartree eV kcal/mol kJ/mol + -------------------- ----------- ---------- ----------- + Energy from Engine: -3.487151585904884 -94.8902 -2188.22 -9155.52 + Nuclear Internal Energy: 0.110681166752612 3.0118 69.45 290.59 + (c) Nuclear Internal Energy: 0.107770250169597 2.9326 67.63 282.95 + Internal Energy U: -3.376470419152272 -91.8784 -2118.77 -8864.92 + pV/n = RT: 0.000944186013486 0.0257 0.59 2.48 + Enthalpy H: -3.375526233138786 -91.8527 -2118.17 -8862.44 + -T*S: -0.064988693311086 -1.7684 -40.78 -170.63 + (c) -T*S: -0.063154555264260 -1.7185 -39.63 -165.81 + Gibbs free energy: -3.440514926449871 -93.6212 -2158.96 -9033.07 + + + + (c) The properties marked with this symbol have been corrected using 'low vibrational frequency free rotor + interpolation corrections'. For those terms all positive frequencies are used (also ones below 20 1/cm), + but the contribution to the partition function of small vibrational frequencies is modified as described + in the following paper: + S. Grimme, 'Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory' + (Chem. Eur. J. 2012, 18, 9955-9964) + Configuration: Dampener Frequency : 100.000 1/cm + Dampener Alpha : 4.000 + Averaging Moment of Inertia : 1.000E-44 kg m2 + +-------------- +Atomic charges +-------------- + Index Atom Charge + 1 C 0.1581 + 2 C 0.1717 + 3 C 0.3860 + 4 C 1.1569 + 5 F -0.3831 + 6 F -0.4013 + 7 F -0.4153 + 8 C 0.1037 + 9 N -0.2425 + 10 H -0.1087 + 11 H -0.1191 + 12 O -0.4551 + 13 I 0.0155 + 14 I 0.0169 + 15 H -0.1450 + 16 C 0.5306 + 17 H -0.1384 + 18 H -0.1310 + + +Dipole moment vector (Debye): 1.38750607 0.35684831 0.12184972 + magnitude (Debye): 1.43783210 + + +Final PES point is a transition state. Transition state search successful! + + +AMS application finished. Exiting. +NORMAL TERMINATION + Total cpu time: 11019.49 + Total system time: 196.23 + Total elapsed time: 11927.04 diff --git a/test/fixtures/radical_addition_ts/geometry/geometry.run b/test/fixtures/radical_addition_ts/geometry/geometry.run new file mode 100644 index 00000000..a3fa8835 --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/geometry.run @@ -0,0 +1,5 @@ +#!/bin/sh + +unset AMS_SWITCH_LOGFILE_AND_STDOUT +AMS_JOBNAME="geometry" AMS_RESULTSDIR=. $AMSBIN/ams <"geometry.in" + diff --git a/test/fixtures/radical_addition_ts/geometry/output.xyz b/test/fixtures/radical_addition_ts/geometry/output.xyz new file mode 100644 index 00000000..f099497a --- /dev/null +++ b/test/fixtures/radical_addition_ts/geometry/output.xyz @@ -0,0 +1,20 @@ +18 +C6H5F3I2NO optimized with ADF in AMS. +C 2.43498574527007 -0.74424056807911 0.14851074546503 +C 1.41221591759196 -0.94428723742736 1.02907274371344 +C 0.92484583473648 0.01583072587354 2.01822864377910 +C 1.53940956401214 1.46684282203939 2.03482033160053 +F 0.89116962435998 2.26756861756258 2.89880570723644 +F 1.49948880702088 2.05476090291877 0.79754710292744 +F 2.86300560288942 1.41371559175992 2.41529768767747 +C 2.78739051358848 -1.71987309322260 -0.82825261448845 +N 3.07969441282640 -2.50031869117195 -1.64122871511921 +H 2.91995689862619 0.22196483494536 0.04514007132826 +H 0.90301237025591 -1.90469619433625 1.06376944453989 +O 0.07525926013899 -0.26253954556408 2.85200466757893 +I -1.78266210548695 0.63923253515384 -0.57321846947467 +I -0.40511549538475 -0.69048656365287 -2.52202556435930 +H 5.30855402139054 -1.29203936899401 0.54451568094474 +C 4.66099703339534 -1.36888089527966 1.41028833029039 +H 4.29500033823409 -2.34439180009298 1.70731267190164 +H 4.58169221453486 -0.53652383183252 2.09885408435834 diff --git a/test/fixtures/radical_addition_ts/geometry/t12.rel b/test/fixtures/radical_addition_ts/geometry/t12.rel new file mode 100644 index 00000000..5d622f5a Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t12.rel differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.3645FD21.F b/test/fixtures/radical_addition_ts/geometry/t21.3645FD21.F new file mode 100644 index 00000000..286a12b5 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.3645FD21.F differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.437C9898.H b/test/fixtures/radical_addition_ts/geometry/t21.437C9898.H new file mode 100644 index 00000000..04ce00df Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.437C9898.H differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.4C959417.O b/test/fixtures/radical_addition_ts/geometry/t21.4C959417.O new file mode 100644 index 00000000..3eabb3ae Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.4C959417.O differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.4DC47209.I b/test/fixtures/radical_addition_ts/geometry/t21.4DC47209.I new file mode 100644 index 00000000..0a65be40 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.4DC47209.I differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.6DA24EBA.C b/test/fixtures/radical_addition_ts/geometry/t21.6DA24EBA.C new file mode 100644 index 00000000..c6f32fe7 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.6DA24EBA.C differ diff --git a/test/fixtures/radical_addition_ts/geometry/t21.7C0FA69E.N b/test/fixtures/radical_addition_ts/geometry/t21.7C0FA69E.N new file mode 100644 index 00000000..94382189 Binary files /dev/null and b/test/fixtures/radical_addition_ts/geometry/t21.7C0FA69E.N differ diff --git a/test/fixtures/radical_addition_ts/info.json b/test/fixtures/radical_addition_ts/info.json new file mode 100644 index 00000000..21045211 --- /dev/null +++ b/test/fixtures/radical_addition_ts/info.json @@ -0,0 +1,26 @@ +{ + "name": "transitionstate", + "reactants": { + "catalyst": "catalyst", + "radical": "methyl", + "substrate": "acrolein_E" + }, + "reaction": "Radical Addition", + "reaction_specific": { + "isomer": "R" + }, + "settings_preset": "BLYP-D3(BJ)/TZ2P/Good", + "solvent": "vacuum", + "substituents": { + "catalyst": { + "Rcat": "I2" + }, + "substrate": { + "R1": "CF3", + "R2": "CN", + "R3": "H", + "R4": "H", + "Rch": "O" + } + } +} \ No newline at end of file diff --git a/test/fixtures/radical_addition_ts/input_mol.xyz b/test/fixtures/radical_addition_ts/input_mol.xyz new file mode 100644 index 00000000..76f14d7a --- /dev/null +++ b/test/fixtures/radical_addition_ts/input_mol.xyz @@ -0,0 +1,25 @@ +18 + +C 2.8309957737 -0.6134168791 0.0099448710 R2 R3 active_atoms_0 origin=substrate origin_name=acrolein_E +C 1.6113119451 -0.9251062814 0.5579000237 R4 active_atoms_1 origin=substrate origin_name=acrolein_E +C 0.8822289580 -0.1063671341 1.4888721880 R1 Rch origin=substrate origin_name=acrolein_E +C 1.4719006979 1.3038136367 1.7865500408 conn origin=substrate origin_name=acrolein_E origin_R=R1 +F 0.7070388307 2.0072721417 2.6065354248 origin=substrate origin_name=acrolein_E origin_R=R1 +F 1.6196659955 2.0095192930 0.6516577977 origin=substrate origin_name=acrolein_E origin_R=R1 +F 2.6931750253 1.2023856693 2.3423683467 origin=substrate origin_name=acrolein_E origin_R=R1 +C 3.4334343430 -1.4481192778 -0.9626954461 conn origin=substrate origin_name=acrolein_E origin_R=R2 +N 3.9156097958 -2.1303406539 -1.7552204363 origin=substrate origin_name=acrolein_E origin_R=R2 +H 3.2690239006 0.3701238377 0.1359401018 conn origin=substrate origin_name=acrolein_E origin_R=R3 +H 1.1660694315 -1.8941157037 0.3588315397 conn origin=substrate origin_name=acrolein_E origin_R=R4 +O -0.1491592708 -0.4385973008 2.0397194582 conn origin=substrate origin_name=acrolein_E origin_R=Rch +I -2.6676354839 0.0843688363 0.5417118124 anchor conn origin=catalyst origin_name=catalyst origin_R=Rcat +I -0.8683083912 0.3277178781 -1.4344591164 origin=catalyst origin_name=catalyst origin_R=Rcat +H 4.1285665144 -2.4848105349 1.7200898695 plane_0 align_1 origin=radical origin_name=methyl +C 4.4538462746 -1.4608568783 1.7123554265 center align_0 active_atoms_0 origin=radical origin_name=methyl +H 4.1287379010 -0.8143943800 2.5064306751 plane_1 origin=radical origin_name=methyl +H 5.3623983168 -1.2174380282 1.1929099728 plane_2 origin=radical origin_name=methyl + +spinpol = 1.0 +charge = 0.0 +task = TransitionStateSearch +isomer = R diff --git a/test/fixtures/radical_addition_ts/logfile b/test/fixtures/radical_addition_ts/logfile new file mode 100644 index 00000000..3dd8d5b6 --- /dev/null +++ b/test/fixtures/radical_addition_ts/logfile @@ -0,0 +1,17 @@ +[11:56:06] Running PLAMS located in /scistor/tc/yhk800/.conda/envs/test_env/lib/python3.11/site-packages/scm/plams +[11:56:06] Using Python 3.11.0 located in /scistor/tc/yhk800/.conda/envs/test_env/bin/python +[11:56:06] PLAMS defaults were loaded from /cm/shared/package/ams2021.102/scripting/scm/plams/plams_defaults +[11:56:06] PLAMS environment initialized +[11:56:06] PLAMS working folder: /scistor/tc/yhk800/PhD/ychem/calculations2/cb564ea7b7ec6e28a09bbc474787fe71d8c0406b07a3444ae9e4e0196f3d7a1e/transitionstate +[11:56:06] JOB geometry STARTED +[11:56:06] Starting geometry.prerun() +[11:56:06] geometry.prerun() finished +[11:56:06] JOB geometry RUNNING +[11:56:06] Executing geometry.run +[15:14:54] Execution of geometry.run finished with returncode 0 +[15:14:54] JOB geometry FINISHED +[15:14:54] Starting geometry.postrun() +[15:14:54] geometry.postrun() finished +[15:14:54] JOB geometry SUCCESSFUL +[15:14:54] PLAMS environment cleaned up successfully +[15:14:54] PLAMS run finished. Goodbye