Ag1CONBOm2 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I -2 Multiplicity I 2 Number of electrons I 35 Number of alpha electrons I 18 Number of beta electrons I 17 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 25 25 0 0 0 110 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 2.554269417291815E+00 SCF Energy R -2.589308295242390E+02 Total Energy R -2.589308295242390E+02 S**2 R 7.507876784740191E-01 S**2 after annihilation R 7.500003386702048E-01 RMS Force R 4.925592171396161E-05 RMS Density R 2.819949143188091E-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 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+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 -2 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 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 Alpha Orbital Energies R N= 40 -1.86677569E+01 -9.89004598E+00 -3.22732612E+00 -1.87668723E+00 -1.87614801E+00 -1.87598259E+00 -7.86457118E-01 -4.37076207E-01 -1.41554809E-01 -2.78159125E-02 -2.05173079E-02 3.58059699E-02 3.71174546E-02 3.71200866E-02 4.11321716E-02 4.97549967E-02 1.47063338E-01 1.71294599E-01 1.75066496E-01 2.09364873E-01 2.78636837E-01 3.25672309E-01 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Beta Orbital Energies R N= 40 -1.86654417E+01 -9.88855937E+00 -3.22684403E+00 -1.87684799E+00 -1.87623785E+00 -1.87618406E+00 -4.60969326E-01 -4.28979587E-01 -3.51581865E-01 -1.33768738E-01 -1.04495628E-01 3.58016020E-02 3.64682161E-02 3.71635450E-02 3.72289238E-02 4.90940515E-02 1.45878307E-01 2.82071209E-01 3.00282599E-01 3.27438362E-01 3.56988657E-01 6.42143741E-01 6.57004834E-01 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 1600 -5.94050308E-04 -2.46904115E-04 -2.56278466E-04 -7.02955091E-05 1.65330143E-04 -3.28049679E-04 3.54082095E-04 -3.29105313E-04 -4.91799704E-04 8.00088194E-04 -8.91771432E-04 -4.80703241E-04 -7.43803040E-04 1.93110874E-04 -4.35900143E-05 -1.24920215E-04 -4.42951482E-04 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2.69008748E-03 3.23143717E-03 -1.50001726E-03 -5.59098651E-05 2.29619551E-04 2.76547273E-04 3.47501053E-04 -8.41607645E-05 -2.08848737E-04 2.12949280E-04 8.27303148E-04 -3.68716388E-02 -2.84988149E-02 -6.76027956E-03 -2.27520343E-02 -1.69428806E-02 -4.61181153E-03 -2.67368958E-05 5.96641542E-05 4.67792579E-04 4.19411559E-02 2.71805846E-04 1.31721165E-03 6.07651981E-04 5.65420749E-03 4.41881763E-03 1.14580559E-03 8.89038386E-03 7.09492751E-03 1.89092942E-03 -1.04691478E-01 -8.29424168E-02 -2.03037588E-02 9.77124310E-04 3.20547038E-03 2.12259585E-03 2.64051627E-03 -8.71890566E-04 2.19396346E-04 1.61644547E-04 1.17921152E-04 2.49144498E-04 -1.44454283E-04 2.45045058E-04 -3.26024816E-04 -4.93143930E-04 -2.84567517E-02 -2.36866064E-02 -6.03251293E-03 -1.71583622E-02 -1.47826326E-02 -3.33313597E-03 8.59339679E-06 -1.68122102E-05 -4.54578286E-04 3.25403826E-02 2.68872457E-02 -8.84360678E-04 -3.13214227E-03 2.76290823E-03 1.35024182E-03 1.01712924E-03 2.49883780E-04 2.43059022E-03 1.07838454E-03 1.13803473E-03 -2.35075809E-02 -2.16747376E-02 -1.41866587E-03 7.73941584E-04 1.18060160E-03 -5.58674209E-04 1.89548715E-04 -1.37060576E-03 8.35495672E-05 5.31428419E-04 -6.06693949E-04 -5.80432114E-05 -1.64215959E-05 8.28367063E-05 2.41127274E-04 -2.44869439E-03 -6.94151049E-03 -5.80840687E-03 9.27129331E-04 -3.70743991E-03 -4.47133554E-03 1.68946685E-03 1.14585949E-04 -2.68304674E-04 -5.95749833E-04 7.49513285E-03 6.44376817E-03 1.83717451E-03 3.96611178E-06 -7.09845489E-04 -1.18889940E-03 5.34104384E-03 4.31352508E-03 9.36878692E-04 8.24978005E-03 6.73822987E-03 1.32017509E-03 -9.87588245E-02 -7.88975314E-02 -1.82006071E-02 9.52316985E-04 3.11575505E-03 1.93434153E-03 2.57140434E-03 -1.29672412E-03 2.05520306E-06 1.71397431E-04 1.58281947E-04 2.99637665E-04 -1.20606609E-04 -4.07107313E-04 8.72897425E-04 1.11567862E-03 -3.08384224E-02 -2.42952212E-02 -5.43897586E-03 -1.74170914E-02 -1.31044729E-02 -3.31620768E-03 2.67608341E-04 -4.98657768E-04 -7.37074290E-04 2.40477623E-02 1.98988265E-02 4.41914630E-03 1.64280280E-02 1.16470162E-04 1.62852723E-03 1.46224481E-03 4.30065739E-03 3.33955064E-03 9.08112527E-04 6.63610162E-03 5.19195432E-03 1.44871585E-03 -7.90183648E-02 -6.21005234E-02 -1.57606578E-02 7.02407665E-04 2.43777285E-03 1.72973099E-03 2.17562220E-03 -5.95542665E-04 1.20455935E-04 1.33840653E-04 8.81819611E-05 2.42193296E-04 -6.36042590E-05 5.72200404E-04 -1.27026339E-03 -1.34900543E-03 -2.41023266E-02 -1.97188554E-02 -5.23906812E-03 -1.31456410E-02 -1.13203937E-02 -2.77673718E-03 -3.46238523E-04 6.59937442E-04 9.88012330E-04 1.98086758E-02 1.48499962E-02 4.28245584E-03 1.36475937E-02 1.00699356E-02 -5.27065773E-04 -3.11037144E-03 1.92443129E-04 9.89267850E-04 8.44137213E-04 8.04823279E-05 1.72835553E-03 9.37730182E-04 6.49956943E-04 -1.75580197E-02 -1.65977532E-02 -6.75205435E-04 3.93328806E-04 8.27899143E-04 -1.98274053E-04 2.43838273E-04 -8.93914630E-04 -1.26550199E-05 3.13200232E-04 -3.13201454E-04 -3.14787777E-06 9.04915065E-06 -2.51857181E-04 7.33994820E-04 -3.20154493E-04 -6.27841248E-03 -4.18955667E-03 1.19881652E-04 -3.16003475E-03 -2.97590969E-03 1.04005238E-03 4.80752130E-05 -1.56143336E-04 -2.82111517E-04 4.81615635E-03 3.78572413E-03 -1.07922993E-03 3.16525782E-03 2.92791016E-03 -1.45103171E-03 Cartesian Gradient R N= 9 -7.22553183E-05 1.04963578E-05 3.45987743E-05 1.62941659E-05 5.72865882E-05 2.41449353E-05 5.59611524E-05 -6.77829460E-05 -5.87437096E-05 Dipole Moment R N= 3 8.16804454E+00 -4.33090730E+00 4.07113887E+00 Anisotropic Hyperfine tensors R N= 18 2.38788976E-03 4.37221936E-03 2.27339795E-04 6.58014355E-04 1.19473646E-03 -2.61522956E-03 6.21684887E-02 1.04159218E-01 1.41506073E-02 2.54936121E-02 2.11793614E-02 -7.63190960E-02 1.67015194E-01 2.89856928E-01 3.29064091E-02 6.78648297E-02 5.83489894E-02 -1.99921603E-01 Isotropic Hyperfine splittings R N= 3 -2.88544758E-06 1.08917167E-02 2.46846682E-02 QEq coupling tensors R N= 18 -3.66172304E-03 3.29636351E-03 -2.05843842E-03 5.81308811E-03 -8.64043764E-03 5.72016146E-03 3.67172595E-02 -3.88236309E-01 1.66764422E-01 -1.10454881E-01 1.17687397E-01 -2.03481681E-01 -8.26669209E-02 1.46517332E-01 -1.68881059E-01 -6.54957945E-02 2.84117211E-02 2.51547980E-01 Mulliken Charges R N= 3 -1.71183521E+00 -6.64900888E-03 -2.81515778E-01 NPA Charges R N= 3 -1.54939141E+00 1.70646576E-01 -6.21255168E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 9 Opt point 1 Results for each geome R N= 22 6.01347002-154 6.01347002-154 -2.58923118E+02 0.00000000E+00 -2.58927615E+02 0.00000000E+00 -2.58929011E+02 0.00000000E+00 -2.58930387E+02 0.00000000E+00 -2.58930728E+02 0.00000000E+00 -2.58930812E+02 0.00000000E+00 -2.58930820E+02 0.00000000E+00 -2.58930827E+02 0.00000000E+00 -2.58930829E+02 0.00000000E+00 -2.58930830E+02 0.00000000E+00 Opt point 1 Geometries R N= 99 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 -4.21855010E+00 2.29174664E+00 -1.85392954E+00 -2.88085024E+00 -6.45937987E-02 1.02629388E+00 -1.48299310E+00 -1.87024027E+00 1.24054271E+00 -4.31684285E+00 2.45899148E+00 -2.04046284E+00 -2.86951099E+00 -1.13385146E-01 1.17338859E+00 -1.39603960E+00 -1.98869376E+00 1.27998131E+00 -4.29716992E+00 2.43140864E+00 -2.02820605E+00 -2.87102790E+00 -1.16159336E-01 1.19330780E+00 -1.41419562E+00 -1.95833673E+00 1.24780530E+00 -4.28813532E+00 2.42878502E+00 -2.06533403E+00 -2.87007338E+00 -1.39365043E-01 1.28699525E+00 -1.42418474E+00 -1.93250740E+00 1.19124582E+00 -4.29387906E+00 2.44546026E+00 -2.10561816E+00 -2.86928583E+00 -1.56040067E-01 1.35377328E+00 -1.41922855E+00 -1.93250762E+00 1.16475193E+00 -4.30288042E+00 2.46402022E+00 -2.13651123E+00 -2.86719331E+00 -1.68220196E-01 1.39443970E+00 -1.41231971E+00 -1.93888745E+00 1.15497858E+00 -4.30740241E+00 2.47146061E+00 -2.14401243E+00 -2.86527906E+00 -1.71647628E-01 1.39879760E+00 -1.40971197E+00 -1.94290040E+00 1.15812188E+00 -4.31474258E+00 2.48301854E+00 -2.15397723E+00 -2.86151664E+00 -1.76974311E-01 1.40136093E+00 -1.40613422E+00 -1.94913166E+00 1.16552335E+00 -4.31806016E+00 2.48783810E+00 -2.15675974E+00 -2.85943530E+00 -1.79037467E-01 1.39901771E+00 -1.40489798E+00 -1.95188806E+00 1.17064908E+00 -4.31842045E+00 2.48820262E+00 -2.15638549E+00 -2.85905219E+00 -1.79134748E-01 1.39738381E+00 -1.40492080E+00 -1.95215529E+00 1.17190873E+00 Opt point 1 Gradient at each geome R N= 99 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 7.11498587E-03 -1.37299667E-02 2.02765114E-02 4.28368779E-03 1.14812379E-04 -2.32651893E-02 -1.13986737E-02 1.36151543E-02 2.98867797E-03 2.66414207E-04 -1.36315090E-03 4.36144495E-03 -2.53890871E-02 3.41855125E-02 -9.86337370E-03 2.51226729E-02 -3.28223616E-02 5.50192876E-03 6.27489710E-04 -1.93980006E-03 4.82636128E-03 -1.41934246E-02 1.98418853E-02 -8.62506828E-03 1.35659349E-02 -1.79020853E-02 3.79870700E-03 6.09864393E-04 -1.47661212E-03 2.99517111E-03 8.42310376E-04 6.06153781E-06 -4.57400602E-03 -1.45217477E-03 1.47055058E-03 1.57883491E-03 4.25547132E-04 -8.91061632E-04 1.35909697E-03 1.82450620E-03 -1.81514108E-03 -1.85441514E-03 -2.25005333E-03 2.70620272E-03 4.95318171E-04 2.38661020E-04 -4.53586623E-04 3.65805907E-04 -1.03938579E-04 1.96522133E-04 6.49061644E-05 -1.34722441E-04 2.57064489E-04 -4.30712072E-04 1.47979612E-04 -3.03689301E-04 1.96903929E-04 -5.58958990E-04 7.19334560E-04 2.88710411E-04 4.10979378E-04 -4.15645259E-04 -4.85614340E-04 6.56965042E-06 -8.83619150E-05 2.72608139E-05 -5.71339136E-04 7.29351402E-04 3.18690238E-04 5.64769486E-04 -6.40989487E-04 -3.45951052E-04 -6.13706067E-05 1.01045828E-06 1.39174466E-05 -1.87868386E-04 2.91198835E-04 1.24856913E-04 2.49238993E-04 -2.92209293E-04 -1.38774359E-04 -7.22553183E-05 1.04963578E-05 3.45987743E-05 1.62941659E-05 5.72865882E-05 2.41449353E-05 5.59611524E-05 -6.77829460E-05 -5.87437096E-05 Optimization Number of geometries I N= 1 11