Ag1CO_001 Freq UB3LYP LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 2 Number of electrons I 33 Number of alpha electrons I 17 Number of beta electrons I 16 Number of basis functions I 40 Number of independant functions I 40 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 22 22 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 402 200000 0 0 -1 0 0 0 0 800000 0 0 1 0 1 1 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 720000 810000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 18 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 48 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.554319507741703E+00 SCF Energy R -2.590448503056098E+02 Total Energy R -2.590448503056098E+02 S**2 R 7.534938397830988E-01 S**2 after annihilation R 7.500035915628521E-01 RMS Force R 1.743691130176744E-04 RMS Density R 1.132141792742611E-09 Atomic numbers I N= 3 47 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 Atom Types C N= 3 Int Atom Types I N= 3 0 0 0 Force Field I 0 MM charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 3 107 12 16 Real atomic weights R N= 3 1.06905090E+02 1.20000000E+01 1.59949146E+01 Atom residue info I N= 3 0 0 0 Atom fragment info I N= 3 0 0 0 Atom residue num I N= 3 0 0 0 Nuclear spins I N= 3 1 0 0 Nuclear ZEff R N= 3 -2.45340000E+02 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 -1.13570000E-01 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 3 0 0 0 Atom Modifiers I N= 3 0 0 0 Atom Modified Types C N= 3 Int Atom Modified Types I N= 3 0 0 0 Link Atoms I N= 3 0 0 0 Atom Modified MM Charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 2 NBond I N= 3 1 2 1 IBond I N= 6 2 0 1 3 2 0 RBond R N= 6 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 18 0 0 0 1 1 1 -2 -2 0 0 0 1 1 0 0 0 1 1 Number of primitives per shell I N= 18 3 4 1 3 2 1 3 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 18 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 Primitive exponents R N= 48 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 7.81700000E+03 1.17600000E+03 2.73200000E+02 8.11700000E+01 2.71800000E+01 9.53200000E+00 3.41400000E+00 9.53200000E+00 9.39800000E-01 2.84600000E-01 3.51800000E+01 7.90400000E+00 2.30500000E+00 7.17100000E-01 2.13700000E-01 Contraction coefficients R N= 48 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.17600033E-03 8.96800252E-03 4.28680121E-02 1.43930040E-01 3.55630100E-01 4.61248130E-01 1.40206039E-01 -1.54153074E-01 1.05691451E+00 1.00000000E+00 1.95800005E-02 1.24200003E-01 3.94714010E-01 6.27376016E-01 1.00000000E+00 Coordinates of each shell R N= 54 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -4.42438436E+00 2.30185982E+00 2.67567574E-01 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -3.88933178E+00 -1.17619533E+00 2.93863799E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 -2.62175729E+00 -2.99454214E+00 2.73872666E+00 Alpha Orbital Energies R N= 40 -1.92577691E+01 -1.03436954E+01 -3.62205965E+00 -2.26309584E+00 -2.25991976E+00 -2.25907372E+00 -1.17404902E+00 -5.73619981E-01 -4.80522045E-01 -4.69058774E-01 -4.28059093E-01 -3.51743701E-01 -3.51276014E-01 -3.47913494E-01 -3.47891087E-01 -3.30601424E-01 -1.80348772E-01 -7.25610934E-02 -7.20384327E-02 -1.75517646E-02 -5.22873896E-03 2.31444145E-02 8.96357007E-02 9.25827506E-02 1.18739039E-01 1.64991726E-01 2.71814705E-01 3.13182835E-01 4.88086903E-01 5.53532839E-01 5.53667950E-01 5.73327849E-01 5.93057408E-01 6.19503313E-01 6.75584541E-01 7.04187143E-01 7.27526925E-01 7.77001867E-01 1.33997785E+00 1.68735665E+00 Beta Orbital Energies R N= 40 -1.92554129E+01 -1.03408286E+01 -3.62080358E+00 -2.26257625E+00 -2.25903037E+00 -2.25827608E+00 -1.16937138E+00 -5.67757832E-01 -4.68915364E-01 -4.66572129E-01 -4.17193019E-01 -3.47780777E-01 -3.47040678E-01 -3.43990047E-01 -3.43919918E-01 -3.23695012E-01 -1.16614587E-01 -6.67304862E-02 -5.01876123E-02 -6.57593459E-03 3.42603454E-03 2.70467852E-02 9.86790108E-02 1.03328573E-01 1.30416256E-01 1.70844101E-01 2.79094449E-01 3.15100389E-01 4.96435760E-01 5.66827647E-01 5.66949195E-01 5.80627519E-01 6.03935836E-01 6.24543870E-01 6.82613586E-01 7.11327440E-01 7.30512602E-01 7.87280532E-01 1.34574942E+00 1.69022178E+00 Alpha MO coefficients R N= 1600 1.20073999E-04 1.25511121E-04 -8.79031039E-05 -5.17817821E-06 2.55457874E-06 5.77099670E-06 -1.04375390E-04 3.87577282E-05 1.29271701E-04 -6.81257486E-05 1.38510279E-04 -3.07154296E-05 -1.90272457E-05 1.67804967E-05 -7.71081575E-06 -1.55120565E-05 -1.35905900E-05 1.05169914E-04 -8.23377389E-05 6.24494343E-05 1.02666402E-04 9.67640311E-05 8.97088224E-05 -1.06860913E-04 2.40734459E-03 -5.23849694E-05 8.66657403E-05 -3.44780386E-06 8.38281943E-04 -1.17178286E-03 -1.63460264E-04 9.98806521E-01 6.71756093E-03 -4.85277606E-03 -1.02474589E-03 1.46336110E-03 1.68358898E-04 9.47181998E-04 -1.34255630E-03 -1.65825611E-04 6.34472284E-04 1.11783281E-03 7.22469169E-04 1.65190535E-05 -9.24632713E-05 6.73012597E-05 3.23904040E-04 -1.61120683E-03 1.11449079E-03 -1.35169563E-05 1.35098976E-04 -1.15494024E-04 -1.30816977E-05 -1.94214627E-06 5.97237520E-05 3.26359615E-05 5.53902097E-06 3.35171364E-05 9.50178411E-05 -6.41727986E-04 -4.11935343E-04 -1.39302521E-04 9.97707459E-01 1.39368704E-02 -5.07212011E-03 2.20638103E-03 -2.98667917E-03 -5.29300702E-04 -3.58784873E-04 -8.06133923E-04 1.39928311E-03 -2.18840591E-04 3.83722823E-04 -2.29044379E-03 2.32867439E-04 -3.98315314E-04 2.86028766E-05 1.35222314E-03 -1.53914577E-03 -6.20531113E-04 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-6.71145444E-01 8.01181355E-02 1.25701903E-01 -2.57262300E-01 -8.71325199E-02 -7.29987901E-01 8.82911702E-01 -3.52269095E-01 -5.49611823E-01 1.92570281E-01 -3.60123627E-03 2.01208817E-02 -1.46354348E-02 8.17417084E-02 2.35557141E-01 -3.71554252E-01 4.48323841E-02 -1.69585547E-01 9.99468590E-02 5.28597525E-02 -3.04063243E-02 -3.15318094E-02 9.17028953E-03 3.18021504E-02 -1.75913461E-01 8.91080304E-02 1.20389762E-01 -2.25082954E-02 -1.12757295E-01 -2.63159155E-02 -3.39755459E-01 -1.48956376E+00 -2.28160744E-01 3.06313164E-01 5.73167493E-02 -7.35481127E-01 1.33040880E+00 -1.63926560E-01 8.27232138E-02 -2.00894604E+00 3.86397331E+00 -1.54798627E-02 8.23290742E-02 -5.86782474E-02 -5.85715676E-01 6.57869943E-01 2.77741672E-01 Total SCF Density R N= 820 1.98433102E+00 7.25452885E-03 4.16550214E-01 2.28148185E-02 2.20042977E-01 1.25769287E-01 -1.74585584E-04 -5.18356217E-03 -1.97962051E-03 1.99583860E+00 -1.07474813E-03 8.79101315E-03 -7.97684055E-04 -4.76577964E-04 2.00088029E+00 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-4.52522055E-03 -3.77568333E-03 1.09116134E-02 6.96908488E-04 -1.82696236E-03 -3.42085432E-03 7.09013911E-03 6.75265842E-04 -1.54811418E-02 3.99587542E-03 -1.36675349E-03 -1.72627417E-02 -1.00779316E-02 8.85104557E-05 9.69739225E-04 -1.24277712E-03 -1.90623487E-04 -3.43014972E-03 4.52817536E-03 2.37514665E-05 -9.98802429E-04 1.21162308E-03 -7.81963606E-04 4.00545359E-04 2.20772177E-03 9.93767866E-04 -3.07454722E-04 1.41909810E-05 -1.41282196E-04 2.06069456E-04 1.32631373E-04 1.65131039E-04 -2.30494764E-03 5.01589764E-03 1.05737081E-02 -5.29566354E-03 3.11199174E-03 5.62913926E-03 -1.68351223E-03 -1.79252868E-03 4.38040838E-03 1.26868680E-04 -6.42951043E-04 -1.15187606E-03 3.35980546E-03 -2.10017134E-03 -5.33087025E-03 1.60368638E-03 -5.47442301E-04 6.15638177E-03 8.48133954E-02 4.94685198E-02 -8.42231789E-04 -2.74151318E-03 4.59873851E-03 1.56736395E-03 1.37440149E-02 -1.80862774E-02 -3.52400707E-04 4.22006881E-03 -5.53878495E-03 5.26560121E-03 -1.49768195E-03 -8.42074855E-03 -2.58840475E-03 2.03295860E-03 4.35565340E-04 -6.68876701E-06 -1.35020622E-03 -6.62641129E-04 2.47938116E-04 9.68678137E-03 -2.22905603E-02 -4.31288748E-02 2.51620872E-02 -7.41956458E-03 -3.34285984E-02 8.97186607E-03 7.89891418E-03 -2.24075105E-02 -1.27171898E-03 3.65503355E-03 6.77299363E-03 -1.81689266E-02 -8.91932726E-04 2.87774515E-02 -1.03063625E-02 -3.39493886E-03 1.89628619E-02 Cartesian Gradient R N= 9 -5.08495876E-06 -7.11525630E-06 1.55165307E-05 -2.00899565E-04 3.11955081E-04 1.46426531E-06 2.05984524E-04 -3.04839825E-04 -1.69807960E-05 Cartesian Force Constants R N= 45 1.52186820E-03 -3.05594363E-03 1.31311451E-02 6.74248272E-04 -7.89577439E-03 6.91971689E-03 7.95281344E-04 -6.41688007E-03 5.22864221E-03 3.01335231E-01 -3.02679522E-03 3.60142556E-03 7.40994221E-04 -4.26358729E-01 6.19059267E-01 1.78496573E-03 6.21627165E-03 -9.17208342E-03 -5.34406243E-02 6.04606403E-02 2.49731790E-02 -2.31714956E-03 9.47282365E-03 -5.90289047E-03 -3.02130513E-01 4.29385524E-01 5.16556586E-02 3.04447662E-01 6.08273886E-03 -1.67325707E-02 7.15478018E-03 4.32775609E-01 -6.22660693E-01 -6.66769120E-02 -4.38858348E-01 6.39393264E-01 -2.45921402E-03 1.67950275E-03 2.25236652E-03 4.82119820E-02 -6.12016345E-02 -1.58010955E-02 -4.57527681E-02 5.95221318E-02 1.35487290E-02 Dipole Moment R N= 3 -1.66905856E-01 2.28370080E-01 3.75451063E-02 Dipole Derivatives R N= 27 7.04870012E-03 8.81084334E-02 -1.07443853E-01 5.39470811E-02 -2.19219114E-01 1.31553500E-01 -7.27917825E-02 7.64013638E-02 3.58423948E-02 4.50948886E-01 -1.40214076E+00 9.17164528E-01 -5.74336749E-01 2.08547176E+00 -1.05291535E+00 7.58429689E-02 2.84388573E-01 -2.73504615E-01 -4.57997606E-01 1.31403231E+00 -8.09720669E-01 5.20389671E-01 -1.86625265E+00 9.21361848E-01 -3.05119977E-03 -3.60789936E-01 2.37662220E-01 Polarizability R N= 6 5.42499671E+01 -1.11030879E+01 9.44947948E+01 6.51772979E+00 -2.59227443E+01 6.70362574E+01 Polarizability Derivatives R N= 54 -7.45722198E+00 1.08064945E+01 -1.41961588E+00 -6.58177140E+00 -2.02956096E+00 6.73593683E-01 6.50773484E+00 -8.73920988E-01 1.28970930E+01 -1.81451763E+00 5.02463054E+00 -1.93863802E+00 -2.78064566E+00 -2.95163817E+00 9.56604142E+00 9.74033356E-02 2.01373144E+00 -1.12856303E+01 1.74145015E+01 -3.89307432E-01 -1.46662378E+01 1.31755633E+00 2.36720401E+01 -3.85653451E+00 -2.06679874E+01 -1.16301790E+01 2.62016021E+01 7.77146559E+00 -3.77736170E+01 5.46879246E+00 -3.01509070E+00 4.91127460E+00 -1.40545235E+01 -3.09414189E+00 -1.76290578E+00 7.66835121E+00 -9.95727956E+00 -1.04171871E+01 1.60858537E+01 5.26421507E+00 -2.16424792E+01 3.18294083E+00 1.41602525E+01 1.25041000E+01 -3.90986951E+01 -5.95694796E+00 3.27489864E+01 -3.53015444E+00 5.79573636E+00 -1.95963643E+00 4.48848213E+00 2.99673855E+00 -2.50825656E-01 3.61727914E+00 HyperPolarizability R N= 10 -4.27725358E+02 5.50082064E+02 4.05942475E+00 5.77615475E+02 -3.28287007E+02 -1.37923461E+02 5.36636131E+02 -1.43814017E+01 -1.07683797E+02 -5.37881785E+02 Anisotropic Hyperfine tensors R N= 18 1.34021519E-02 -8.59032355E-03 4.61200638E-03 5.32543357E-03 2.06210038E-02 -1.80141583E-02 2.27344774E-02 -2.54117029E-02 -9.67938649E-02 -1.31357057E-01 6.56935016E-02 7.40593874E-02 -5.47900658E-02 1.30121527E-02 -2.10839360E-01 -2.77127914E-01 -2.62480329E-02 2.65629426E-01 Isotropic Hyperfine splittings R N= 3 1.72434298E-04 1.39815192E-01 2.20651246E-02 QEq coupling tensors R N= 18 -2.45975342E-02 -1.72368373E-04 7.78808362E-03 -5.30280265E-03 -3.55098350E-02 1.68094506E-02 -3.52432445E-02 -4.44174894E-01 2.66410255E-01 -1.28668452E-01 4.60875315E-02 -2.31167011E-01 -1.11351296E-01 -1.38024872E-01 2.42229385E-02 -1.64648841E-01 -1.08812788E-01 8.71283579E-02 Mulliken Charges R N= 3 2.54722739E-02 6.18352520E-02 -8.73075258E-02