Ag1CO_001TD SP UTD-B3LYP-FC 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 0 0 0 110 1 218 -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 0 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 2.554319497341101E+00 SCF Energy R -2.590448503058358E+02 Total Energy R -2.590448503058358E+02 S**2 R 7.534938343465747E-01 S**2 after annihilation R 7.500035915536678E-01 RMS Density R 2.014544851048797E-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 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+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 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+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 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 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -4.42438367E+00 2.30186029E+00 2.67568213E-01 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -3.88933228E+00 -1.17619578E+00 2.93863752E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+00 -2.62175691E+00 -2.99454129E+00 2.73872717E+00 Alpha Orbital Energies R N= 40 -1.92590328E+01 -1.03447238E+01 -3.62356604E+00 -2.26462182E+00 -2.26141845E+00 -2.26058297E+00 -1.17565941E+00 -5.75573232E-01 -4.82559692E-01 -4.70934830E-01 -4.30126132E-01 -3.53243469E-01 -3.52799271E-01 -3.49413112E-01 -3.49393132E-01 -3.32248581E-01 -1.81229802E-01 -7.43889476E-02 -7.43654724E-02 -1.78523330E-02 -5.83086412E-03 2.25976874E-02 8.82679795E-02 9.17205764E-02 1.19760525E-01 1.62365996E-01 2.68737993E-01 3.10179835E-01 4.85167710E-01 5.52215451E-01 5.52286381E-01 5.71216203E-01 5.91516240E-01 6.16666766E-01 6.74032942E-01 7.02362227E-01 7.24895698E-01 7.75267787E-01 1.33779897E+00 1.68468217E+00 Beta Orbital Energies R N= 40 -1.92565278E+01 -1.03417567E+01 -3.62232009E+00 -2.26411209E+00 -2.26054189E+00 -2.25979633E+00 -1.17068713E+00 -5.69387470E-01 -4.70130451E-01 -4.68305412E-01 -4.19003168E-01 -3.49295843E-01 -3.48552483E-01 -3.45494700E-01 -3.45426351E-01 -3.25305680E-01 -1.17410883E-01 -6.86333720E-02 -5.19157257E-02 -6.76706581E-03 2.77558798E-03 2.64268456E-02 9.70847611E-02 1.02346806E-01 1.31166838E-01 1.68344277E-01 2.76378340E-01 3.12149153E-01 4.93769943E-01 5.65458889E-01 5.65536192E-01 5.78504345E-01 6.02342079E-01 6.21857739E-01 6.81166640E-01 7.09538826E-01 7.27941392E-01 7.85746124E-01 1.34353147E+00 1.68771500E+00 Alpha MO coefficients R N= 1600 1.20073979E-04 1.25511055E-04 -8.79032651E-05 -5.17819296E-06 2.55458341E-06 5.77099048E-06 -1.04375551E-04 3.87577504E-05 1.29271402E-04 -6.81258265E-05 1.38510313E-04 -3.07154576E-05 -1.90271900E-05 1.67805049E-05 -7.71082860E-06 -1.55120693E-05 -1.35905944E-05 1.05169704E-04 -8.23378043E-05 6.24495280E-05 1.02666475E-04 9.67640890E-05 8.97088902E-05 -1.06861363E-04 2.40734544E-03 -5.23855390E-05 8.66664777E-05 -3.44776379E-06 8.38282807E-04 -1.17178223E-03 -1.63459751E-04 9.98806521E-01 6.71756175E-03 -4.85277647E-03 -1.02474754E-03 1.46336136E-03 1.68358241E-04 9.47182889E-04 -1.34255565E-03 -1.65824862E-04 6.34472195E-04 1.11783272E-03 7.22468822E-04 1.65190219E-05 -9.24632641E-05 6.73012111E-05 3.23903642E-04 -1.61120702E-03 1.11449025E-03 -1.35169350E-05 1.35099206E-04 -1.15494094E-04 -1.30816729E-05 -1.94209943E-06 5.97237704E-05 3.26359855E-05 5.53897794E-06 3.35168530E-05 9.50175464E-05 -6.41727959E-04 -4.11935594E-04 -1.39302247E-04 9.97707459E-01 1.39368740E-02 -5.07211703E-03 2.20638576E-03 -2.98668140E-03 -5.29299157E-04 -3.58786273E-04 -8.06134340E-04 1.39928200E-03 -2.18841333E-04 3.83723269E-04 -2.29044869E-03 2.32867676E-04 -3.98315278E-04 2.86030108E-05 1.35222655E-03 -1.53914727E-03 -6.20530260E-04 9.95486571E-01 -8.82983597E-03 3.67073000E-03 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2.34162258E-03 -4.93919760E-04 4.55735362E-04 3.34899006E-04 3.93235424E-06 -5.18750313E-04 1.28851932E-03 6.87158979E-05 1.47575139E-05 -1.26044461E-04 4.20147743E-05 5.26051464E-04 -6.02625596E-04 -9.41059020E-07 -4.65955561E-07 4.26442779E-08 7.48464581E-01 4.71335942E-01 4.63935705E-01 5.12402777E-03 3.22710106E-03 3.17584240E-03 -1.11827843E-03 -7.04341744E-04 -6.93193754E-04 9.94090609E-06 -1.28364599E-04 2.13300150E-04 -4.30325650E-04 1.98992625E-04 7.73518807E-05 9.81020507E-05 -3.78124252E-05 1.26625991E-04 -1.10127894E-04 -6.75018231E-08 3.41837645E-08 2.36408652E-07 3.23110967E-04 2.03878315E-04 2.00042509E-04 1.37604028E-05 9.13503781E-06 8.48450281E-06 1.99591935E-10 -8.62586556E-08 4.70771742E-07 -1.84365551E-05 -1.15033918E-05 -1.13935211E-05 -1.38181016E-04 -8.68674651E-05 -8.54612965E-05 -2.72372045E-04 1.10321902E-04 -1.00797406E-04 -5.94894418E-01 1.73686790E-01 7.83282215E-01 -4.05702789E-03 1.20330154E-03 5.32259098E-03 8.92452003E-04 -2.81160893E-04 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9.59708414E-02 -5.04208447E-02 1.37212055E-04 4.92751065E-02 -3.82580111E-01 -2.62278195E-01 -1.22534480E-01 -9.68633829E-03 -1.06694174E-01 8.13925040E-01 5.50498904E-01 2.43879881E-01 1.57896106E-02 -6.93333844E-01 1.38970093E+00 -1.77803196E-01 4.80815624E-01 -2.01436645E-01 5.51962210E-03 -1.98529797E-01 1.92641946E-01 -9.41379474E-03 1.87963136E-02 -9.41639029E-02 -3.32397979E-01 9.17562614E-02 4.43726640E-01 2.64386534E-01 2.00944737E-01 -6.31226123E-01 -1.25463576E+00 -2.20911246E+00 4.74582613E-01 -1.90943665E-02 8.33395491E-02 -5.38664245E-02 -2.63630736E-01 1.64012022E+00 -1.24126775E+00 6.57724164E-02 -4.56304820E-01 3.57578770E-01 1.71746631E-02 3.95312825E-02 -1.78591697E-01 -1.05395480E-01 -1.10838501E-02 -3.91889460E-02 -1.56818458E-01 7.82069881E-01 4.92738229E-01 1.24003286E-01 2.58103920E-03 -1.05667925E+00 3.06932639E+00 1.39500765E-01 -2.68935646E-01 4.79694031E-02 -2.85762200E-02 1.74207902E+00 -1.72480540E+00 -2.24194679E-02 3.61514044E-01 -6.71146602E-01 8.01183426E-02 1.25702108E-01 -2.57262114E-01 -8.71330291E-02 -7.29988792E-01 8.82911421E-01 -3.52269500E-01 -5.49612489E-01 1.92570518E-01 -3.60123479E-03 2.01209150E-02 -1.46354511E-02 8.17419587E-02 2.35557782E-01 -3.71554343E-01 4.48323976E-02 -1.69585754E-01 9.99469644E-02 5.28596544E-02 -3.04063792E-02 -3.15318566E-02 9.17025830E-03 3.18022121E-02 -1.75913157E-01 8.91082104E-02 1.20389963E-01 -2.25081221E-02 -1.12757489E-01 -2.63159838E-02 -3.39756029E-01 -1.48956362E+00 -2.28160938E-01 3.06312935E-01 5.73165765E-02 -7.35481795E-01 1.33040910E+00 -1.63927400E-01 8.27231869E-02 -2.00894601E+00 3.86397409E+00 -1.54799860E-02 8.23293665E-02 -5.86782685E-02 -5.85716297E-01 6.57869129E-01 2.77741393E-01 Total SCF Density R N= 820 1.98439962E+00 7.66897309E-03 4.17281176E-01 2.26892588E-02 2.15764627E-01 1.20610354E-01 -2.07721240E-04 -5.42517280E-03 -2.03273788E-03 1.99584429E+00 -1.04241971E-03 9.11327343E-03 -4.79879277E-04 -4.71753006E-04 2.00082769E+00 1.39433908E-03 -4.98775406E-04 3.77390674E-03 2.85461000E-04 -4.42571503E-03 1.99976192E+00 -1.26296867E-03 7.77067085E-03 3.02263160E-03 1.19847901E-02 6.90422898E-04 -2.69567433E-04 5.51960174E-04 1.26557117E-02 2.46538846E-02 1.97017583E-02 6.33863747E-05 4.14746037E-03 8.13849447E-03 5.03072327E-04 1.73414258E-02 -1.08256247E-02 -3.76255375E-02 -2.49158168E-02 3.68168570E-04 7.12372624E-03 4.41457289E-03 -1.12088076E-03 -1.82654178E-02 2.05559845E-02 2.93611053E-04 -1.20115822E-03 -1.87126120E-04 -2.58932219E-03 6.04370757E-05 -1.28289781E-04 -1.02518023E-04 -4.24190471E-04 6.07098532E-04 2.46570506E-04 -1.66941482E-03 1.40904979E-02 6.50247934E-03 -2.36616507E-04 -3.07248148E-03 8.31000999E-04 5.56518845E-04 3.79557127E-03 -4.75194220E-03 -3.45814439E-04 1.94081144E-03 1.22315368E-03 -1.23790928E-02 -6.30591872E-03 1.73597816E-04 3.51317262E-04 -3.26861687E-03 -3.89867732E-04 -3.16627270E-03 3.85547723E-03 2.39597915E-04 -1.23374821E-03 1.04419230E-03 -2.19835287E-03 -6.73949642E-03 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-5.26413570E-03 9.05352169E-03 -3.62846928E-03 1.92074461E-03 4.84584752E-04 1.03108726E-02 -8.69113547E-03 -2.36780504E-03 1.50509339E+00 -7.21616081E-04 -4.48436612E-03 -1.23457042E-03 -5.18132700E-05 -8.68607335E-04 5.26528568E-04 2.86943724E-04 3.46420544E-03 -2.49631723E-03 1.32556854E-04 -1.44880974E-03 -2.06976651E-03 4.22325497E-01 6.96235489E-04 1.13747629E-04 -1.65263255E-03 -3.57820421E-05 1.18326250E-01 -6.53985345E-04 -4.80013751E-04 -2.19644958E-03 -2.70781505E-04 1.47096340E-04 -3.97830475E-05 4.99965650E-04 5.08948185E-04 4.85677549E-04 -1.99422555E-03 4.21705645E-04 -6.87484357E-04 -6.30128303E-05 4.23694103E-01 8.55186572E-04 1.07008468E-03 2.20327699E-03 3.80302764E-04 1.18931305E-01 4.79160439E-03 1.97701691E-02 1.64500621E-02 -4.19039878E-05 1.80869654E-03 -1.90041291E-03 3.63278606E-04 -8.51316409E-03 7.43545711E-03 6.71134137E-04 -4.63024045E-03 4.15604700E-03 1.59254849E-03 7.53663229E-04 4.19121835E-01 -4.04096524E-03 2.10584785E-05 5.13447145E-04 -1.30856931E-04 1.17652876E-01 2.73498838E-03 1.07317480E-02 1.03418245E-02 3.86429963E-05 7.97240179E-04 -8.71607958E-04 9.81053070E-04 -3.15475116E-03 3.83044234E-03 2.57491190E-05 -4.33708109E-03 1.23230476E-03 -1.33802373E-03 9.93467804E-04 -5.04555112E-03 4.23140876E-01 -1.11798590E-04 -6.52909654E-05 5.51938312E-04 -1.26583332E-03 1.19494424E-01 3.68910609E-04 1.78948880E-03 3.26688677E-03 7.24838156E-05 -1.79288961E-05 1.83599766E-04 -9.38795850E-04 6.34898840E-04 -1.14025692E-03 2.58760659E-03 -1.18050549E-03 6.55117757E-04 3.55374320E-05 3.10677647E-03 -1.40085111E-03 -1.44509935E-03 4.24429254E-01 1.47963321E-05 6.58098101E-04 2.31896161E-04 -2.62022422E-04 1.19769628E-01 6.97125309E-03 -1.95635101E-02 1.51310725E-02 1.44475470E-03 -1.67507892E-02 1.46938236E-02 -2.03628822E-03 1.98128851E-02 -1.68514380E-02 8.91792463E-04 -9.40675567E-04 -4.84920546E-04 3.20274788E-03 4.79700332E-04 -1.11791154E-02 -5.51376898E-03 2.77197106E-04 1.32090392E-03 -7.24645313E-04 -8.65997137E-04 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