Ag1CO FOpt 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 1000 0 0 100 2 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 2.554311782484977E+00 SCF Energy R -2.590448499078022E+02 Total Energy R -2.590448499078022E+02 S**2 R 7.534891638850176E-01 S**2 after annihilation R 7.500035850815696E-01 RMS Force R 6.656265491422376E-06 RMS Density R 8.774094832089365E-10 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 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+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 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+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 1 1 1 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 2.00000000E+00 0.00000000E+00 2.00000000E+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 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.86548590E+00 2.95004895E+00 1.50101832E-01 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -4.38383951E+00 -5.36954649E-01 2.82126240E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+00 -3.01438736E+00 -2.28717045E+00 2.70838414E+00 Alpha Orbital Energies R N= 40 -1.92590584E+01 -1.03447118E+01 -3.62353290E+00 -2.26458620E+00 -2.26138670E+00 -2.26055334E+00 -1.17581208E+00 -5.75571288E-01 -4.82638309E-01 -4.71021819E-01 -4.30066478E-01 -3.53213581E-01 -3.52770132E-01 -3.49388285E-01 -3.49366502E-01 -3.32248757E-01 -1.81238306E-01 -7.43314972E-02 -7.43038303E-02 -1.78635680E-02 -5.83070473E-03 2.25939439E-02 8.82747593E-02 9.17172229E-02 1.19797791E-01 1.62443833E-01 2.68651097E-01 3.10155635E-01 4.85284752E-01 5.52229557E-01 5.52296736E-01 5.71169473E-01 5.91528125E-01 6.16559683E-01 6.74115852E-01 7.02416797E-01 7.24789538E-01 7.75332050E-01 1.33663259E+00 1.68425237E+00 Beta Orbital Energies R N= 40 -1.92565545E+01 -1.03417491E+01 -3.62228690E+00 -2.26407643E+00 -2.26051023E+00 -2.25976733E+00 -1.17084418E+00 -5.69393536E-01 -4.70210842E-01 -4.68394011E-01 -4.18955007E-01 -3.49264448E-01 -3.48523064E-01 -3.45468307E-01 -3.45397955E-01 -3.25308638E-01 -1.17426120E-01 -6.85786021E-02 -5.18637089E-02 -6.78200340E-03 2.77807103E-03 2.64210920E-02 9.70968604E-02 1.02348206E-01 1.31208131E-01 1.68413461E-01 2.76283923E-01 3.12121802E-01 4.93878533E-01 5.65478859E-01 5.65549345E-01 5.78455108E-01 6.02361693E-01 6.21765602E-01 6.81240695E-01 7.09593177E-01 7.27833161E-01 7.85801741E-01 1.34236361E+00 1.68728148E+00 Alpha MO coefficients R N= 1600 1.19531120E-04 1.24807249E-04 -8.77935207E-05 -5.77980977E-06 2.28338699E-06 5.29442658E-06 -1.16548407E-04 3.20496515E-05 1.19973459E-04 -7.22080467E-05 1.35333195E-04 -3.46892775E-05 -1.65977951E-05 1.82553745E-05 -7.44623459E-06 -1.56668406E-05 -1.46675924E-05 9.38092772E-05 -9.01218297E-05 6.32005686E-05 1.00855808E-04 1.02459622E-04 8.97489219E-05 -1.07284102E-04 2.40792282E-03 -5.65135793E-05 8.43682940E-05 -6.80443500E-06 9.06577981E-04 -1.12590333E-03 -1.05636254E-04 9.98806404E-01 6.71797575E-03 -4.85257456E-03 -1.10792574E-03 1.40889855E-03 9.79961583E-05 1.02399263E-03 -1.29157720E-03 -1.00569420E-04 6.33139042E-04 1.11598384E-03 7.22018859E-04 1.53533320E-05 -9.22566865E-05 6.73068701E-05 3.09001466E-04 -1.60793229E-03 1.11971021E-03 -1.05383243E-05 1.35759310E-04 -1.14584521E-04 -1.19109556E-05 -2.52533855E-07 5.98904509E-05 3.30133455E-05 3.78050794E-06 3.26367955E-05 8.53792355E-05 -6.43484963E-04 -4.14120164E-04 -1.27027675E-04 9.97707314E-01 1.39381957E-02 -5.06782436E-03 2.39215441E-03 -2.86860897E-03 -3.75299991E-04 -4.35241765E-04 -8.41098709E-04 1.35509314E-03 -2.19290666E-04 3.83621851E-04 -2.29199098E-03 2.49426992E-04 -3.86690026E-04 4.35556483E-05 1.47630865E-03 -1.46314249E-03 -5.21634541E-04 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-6.65216085E-01 9.50460482E-02 1.33449071E-01 -2.48504493E-01 -1.25331708E-01 -7.45183635E-01 8.65076635E-01 -3.48917131E-01 -5.43980370E-01 1.91355195E-01 -3.30415089E-03 1.98693495E-02 -1.44997195E-02 1.01254867E-01 2.40673737E-01 -3.57728697E-01 4.45866604E-02 -1.67434102E-01 1.00598142E-01 4.73297568E-02 -3.50849345E-02 -3.11686408E-02 8.39628765E-03 3.56986927E-02 -1.58984963E-01 1.04798793E-01 1.17275201E-01 -1.84613908E-02 -1.26162368E-01 -2.63506672E-02 -3.37746224E-01 -1.49656774E+00 -2.47594231E-01 2.94389047E-01 4.12219134E-02 -7.84571824E-01 1.29036898E+00 -2.06900168E-01 8.27710547E-02 -2.00958814E+00 3.86515623E+00 -1.48682544E-02 8.22259008E-02 -5.84624204E-02 -6.39043193E-01 6.25418653E-01 2.33280325E-01 Cartesian Gradient R N= 9 3.48631375E-06 -2.76715023E-06 2.27262866E-08 -5.83295402E-06 -1.08584020E-05 4.22242441E-06 2.34664025E-06 1.36255522E-05 -4.24515070E-06 Cartesian Force Constants R N= 45 2.88684782E-02 -4.64623107E-02 7.74547791E-02 4.34720203E-02 -8.13585580E-02 1.13963002E-01 -3.19228340E-02 4.93878303E-02 -3.95984348E-02 4.51959981E-01 4.65882266E-02 -7.75753838E-02 8.11988693E-02 -5.90814175E-01 7.83239085E-01 -2.76801059E-02 6.62327645E-02 -1.33990574E-01 9.90987358E-02 -1.75994237E-01 2.19472182E-01 3.05435582E-03 -2.92551964E-03 -3.87358552E-03 -4.20037147E-01 5.44225949E-01 -7.14186299E-02 4.16982791E-01 -1.25915977E-04 1.20604699E-04 1.59688764E-04 5.41426345E-01 -7.05663701E-01 1.09761472E-01 -5.41300429E-01 7.05543096E-01 -1.57919144E-02 1.51257936E-02 2.00275719E-02 -5.95003010E-02 9.47953677E-02 -8.54816083E-02 7.52922154E-02 -1.09921161E-01 6.54540364E-02 Dipole Moment R N= 3 -1.80201026E-01 2.18645704E-01 2.58544353E-02