Ag1CONBOm1 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I -1 Multiplicity I 1 Number of electrons I 34 Number of alpha electrons I 17 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 0 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 2.555381635815728E+00 SCF Energy R -2.590902896099147E+02 Total Energy R -2.590902896099147E+02 RMS Force R 2.687103523998463E-05 RMS Density R 8.023876180477776E-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 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+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 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 1 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 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+00 Alpha Orbital Energies R N= 40 -1.88204987E+01 -1.00361369E+01 -3.36497852E+00 -2.01203643E+00 -2.01167434E+00 -2.01156647E+00 -9.39665785E-01 -5.83729360E-01 -2.91368398E-01 -2.89872076E-01 -2.68960447E-01 -1.00547535E-01 -1.00202235E-01 -9.92321871E-02 -9.90912712E-02 -8.97814814E-02 1.29153487E-02 1.51700194E-01 1.57423096E-01 1.96199155E-01 2.99522925E-01 5.18577373E-01 7.03801344E-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 -3.03894328E-04 6.20625506E-05 4.57943472E-05 -1.82557464E-05 6.58184736E-05 -1.82607561E-04 3.67837797E-04 -3.85133749E-04 -3.26813529E-04 4.24840783E-04 -4.45230868E-04 -3.75697386E-04 -5.95020368E-04 2.44599896E-04 -1.67096777E-04 -1.40469429E-04 -4.26526974E-04 -1.81669548E-04 7.46803891E-05 -5.10174065E-05 -4.28876372E-05 -1.30225732E-04 2.83675861E-03 -2.41240645E-03 -8.57684241E-03 -6.60463880E-03 7.80204355E-03 2.09258036E-03 -5.97273791E-03 7.02366014E-03 2.02826217E-03 1.01976524E+00 -5.37476955E-02 -4.97704058E-02 -1.43150932E-03 1.68744880E-03 4.68834077E-04 -2.99835762E-03 3.52913448E-03 1.00455281E-03 2.75410151E-04 -1.35907673E-03 -1.06276189E-03 3.19913656E-04 -6.10193315E-04 8.87491101E-04 -1.03550097E-03 1.71634368E-03 -1.77115529E-03 -1.19834941E-03 1.98697337E-03 -2.05271188E-03 2.61038633E-04 -7.12598327E-05 7.40657495E-06 3.18271607E-05 1.05763922E-04 7.96994070E-05 -2.17568042E-05 2.26134969E-06 9.71735796E-06 3.22914728E-05 1.01583363E+00 -3.50250238E-02 -3.46791025E-02 5.57080209E-03 -6.57659718E-03 -1.78281199E-03 3.82578561E-03 -4.08571949E-03 -3.05834663E-03 4.78164624E-03 -8.15040052E-03 -1.40151235E-02 1.70021973E-02 -2.00691946E-02 -5.45270237E-03 1.28065985E-02 -1.51916830E-02 -3.78818706E-03 9.97121140E-01 -3.05725764E-02 -1.70484791E-02 2.84422100E-04 -5.29503066E-04 7.33709512E-04 1.66144281E-04 -3.41998607E-04 5.67776294E-04 1.37535928E-04 -2.95902561E-04 5.24459071E-04 7.59661492E-04 5.98828263E-04 -1.17053008E-03 -2.79617574E-04 -3.74993645E-04 2.29904953E-04 1.81244281E-04 -3.53410843E-04 -8.37326397E-05 -1.10032256E-04 1.20702843E-03 -1.26782544E-03 -1.19118022E-03 4.85722721E-03 -8.83643015E-03 1.16522578E-02 3.22890477E-03 -5.90842542E-03 7.89198216E-03 1.39544869E-04 -1.44000376E-03 -1.76526578E-03 1.25149639E-04 8.14946786E-04 -4.13837381E-03 1.71415295E-04 5.21158721E-04 -3.13499961E-03 -8.64948643E-04 -2.28374176E-03 -1.83315416E-03 -1.78122800E-04 9.99324209E-01 -4.52776412E-04 -1.37140476E-04 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-1.05243858E-01 -1.43897319E-03 2.55047939E-02 2.79260192E-03 6.68633745E-01 2.02524862E-01 7.88557365E-02 -1.47317738E-01 -2.87427338E-02 -1.10595678E+00 1.10149462E-02 2.58049073E-01 -8.55149887E-01 -1.79007093E-02 4.55683783E-02 3.79744975E-04 -1.19226659E-01 -1.41186024E-01 4.51822320E-01 -2.46564664E-03 -9.18927334E-02 3.80800452E-01 -1.37208440E-02 3.86392347E-03 -1.41234354E-02 -2.93281211E-02 1.30411453E-01 -3.56817737E-02 -7.05887872E-02 -1.61596873E-01 2.75111866E-02 9.01220257E-03 4.83665874E-03 -1.77395731E-02 -1.10926897E-01 2.65490901E-02 1.75816166E-02 -9.92839107E-02 6.86201016E-02 -4.28111015E-02 -8.11829684E-02 6.72485035E-01 6.02046977E-02 -4.52229483E-03 -2.42585947E-02 1.23525381E-01 -1.11357065E+00 -5.86640049E-02 3.96644832E-03 8.05709278E-02 -5.90587532E-03 -1.25548754E-01 5.42940873E-01 -7.44253669E-03 -5.85721582E-02 -2.73944738E-02 3.59452404E-01 6.65779646E-02 -2.02027663E-01 2.76004939E-03 1.18927093E-01 -4.28892092E-01 3.05034463E-02 9.62879101E-03 4.71775854E-03 -3.97751710E-02 -1.78109406E-01 -2.69088860E-03 3.27502573E-05 2.06671681E-05 1.65082107E-05 4.67648393E-03 3.72903440E-03 8.79686169E-04 2.22128310E-02 1.78014141E-02 4.23787474E-03 2.56038993E-02 2.05191899E-02 4.88495058E-03 6.31269990E-03 2.01375863E-02 1.35103128E-02 1.26554075E-02 -6.57327103E-03 1.92737157E-03 6.14833776E-03 4.12492169E-03 3.86390498E-03 -2.00692824E-03 1.66827144E-06 3.67872021E-04 2.47273647E-03 -1.15810797E-01 -9.32393920E-02 -2.18947087E-02 -4.03276333E-01 -3.23049474E-01 -7.59174991E-02 -1.04414569E-04 2.69255989E-03 -5.20337214E-03 -6.52713342E-01 -5.20162306E-01 -1.22123831E-01 1.08048112E+00 8.58894829E-01 2.01599034E-01 -6.47106264E-02 -4.93632536E-02 -3.93026862E-02 -2.03225765E-02 3.24324401E-02 -2.94289593E-02 1.87693092E-02 -1.91693294E-02 -1.87280351E-02 2.18497591E-02 -2.24188920E-02 -2.13612878E-02 -1.63435681E-02 -1.05819432E-02 1.95147278E-02 2.58708122E-03 -3.02509477E-03 -4.98996135E-03 -3.23084206E-03 5.95816879E-03 7.89878638E-04 -9.23611409E-04 -3.06881781E-03 -7.29369462E-02 1.10653072E-02 -6.03358839E-03 4.00004747E-02 -1.38044633E-01 -2.20622647E-02 1.49422096E-01 -5.18210523E-01 -1.04966660E-02 7.48976440E-02 -3.48816816E-02 4.85027176E-02 1.33612556E-01 -8.28158246E-01 -8.78706285E-02 -2.15655424E-01 1.38791849E+00 2.30947606E-02 1.48562727E-02 1.18624689E-02 -2.20923720E-03 2.07240067E-03 2.92905173E-03 -4.44025287E-02 4.37525398E-02 5.08269561E-02 -5.12443870E-02 5.04951690E-02 5.86551904E-02 3.64171797E-02 -2.30588766E-02 2.08751989E-02 1.09980266E-02 2.79070816E-02 1.11187666E-02 -7.04025598E-03 6.37354309E-03 3.35787923E-03 8.52049304E-03 1.04024556E-03 2.59337294E-01 1.75634040E+00 3.61859297E-01 -4.31216214E-01 -9.72181487E-02 6.84055855E-01 -8.06911824E-01 -2.16619598E-01 -7.48391448E-02 1.91981445E+00 -3.70440122E+00 1.32232914E-01 -1.64063599E-01 -2.76621330E-04 5.60188309E-01 -6.47393520E-01 -2.52112180E-01 Total SCF Density R N= 820 1.98549841E+00 -1.66330783E-02 5.47802399E-01 8.04345917E-03 4.95311774E-01 4.55243573E-01 8.40696645E-05 -1.99815195E-03 -1.21809443E-03 1.99558857E+00 -2.17625464E-04 2.31431118E-03 1.20416962E-03 -4.17056734E-04 1.99619734E+00 4.78024975E-04 8.34265423E-04 1.39464345E-03 6.25421149E-04 -1.28424998E-03 1.99749040E+00 -2.46821499E-03 1.03154366E-02 8.40643063E-03 1.25295539E-02 1.11942292E-03 -1.53391280E-03 9.76965704E-04 4.58375112E-03 -1.85849613E-02 -1.57064573E-02 1.08139276E-03 1.10671940E-02 3.03179417E-03 -1.59694796E-03 3.31019855E-03 -6.32089310E-03 2.39532464E-02 2.19038188E-02 -1.37429427E-03 2.83295827E-03 8.44896614E-03 2.25231698E-03 -5.01118440E-03 9.41637560E-03 4.87946258E-04 -4.94022374E-02 -4.38366530E-02 -2.72989981E-03 2.85660404E-04 -1.02539724E-03 -4.29747331E-04 3.43950367E-04 4.65204862E-04 5.84031848E-03 -9.70975255E-04 9.33208196E-02 8.30891038E-02 7.31123106E-05 -3.24187644E-03 1.93221952E-03 6.44836745E-04 -6.42502852E-04 -1.00877635E-03 -1.02415565E-02 1.97523136E-02 1.52601900E-03 -1.33167449E-01 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2.53048697E-03 -3.13019659E-03 5.13296661E-03 2.07010848E-03 -7.18312871E-03 7.30815544E-03 6.38014311E-03 4.49066515E-03 4.26755249E-01 -3.73706680E-03 -2.04389685E-03 2.17564730E-03 1.83181530E-03 1.23680056E-01 3.32703734E-04 1.14780375E-03 4.18541905E-03 -1.34719565E-04 -3.23313299E-04 5.31306411E-05 1.40310275E-03 2.80145488E-04 1.03733170E-03 -8.40386921E-04 -3.39233982E-03 1.07615102E-03 5.20131680E-04 -2.32868303E-04 -4.74971952E-03 4.37851730E-01 -3.09130535E-04 4.82699911E-05 3.98951078E-05 -1.69815758E-03 1.28527042E-01 1.37987634E-04 2.91286477E-03 7.42331698E-03 2.55581492E-04 -1.33099239E-04 2.08664660E-04 -3.85636416E-04 -4.69498950E-04 1.86180413E-04 3.23315279E-03 -2.57195191E-03 1.32184042E-03 9.88010041E-04 4.62791355E-03 -4.62205442E-03 -8.54453459E-04 4.37399471E-01 -1.37157643E-04 1.58201148E-03 -1.31232528E-03 -2.85883201E-04 1.28198847E-01 2.64850800E-03 7.27088685E-03 2.27529265E-02 3.15352593E-03 -6.49444014E-03 1.07900474E-02 -4.44721626E-03 8.22501118E-03 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2.30924898E-03 -4.69103248E-03 -5.86678877E-03 1.96907400E-03 -9.41251845E-03 1.50893367E-02 -6.86889309E-03 1.96836194E-02 -4.14442411E-02 -7.62572822E-03 2.72301786E-02 -3.29488890E-02 1.66990519E-02 2.78566914E-02 5.20100085E-03 1.45537810E-02 -8.34361591E-03 -3.38278003E-03 5.28218910E-03 8.69804780E-03 6.60474703E-03 -2.16793843E-03 3.51101879E-02 -5.40421286E-02 -2.54107670E-01 4.13316707E-01 -3.47414441E-03 5.94300975E-02 5.04857232E-02 -6.54999774E-03 9.97450116E-03 -1.89594038E-02 1.14841440E-02 -2.51863751E-02 5.03129561E-02 1.34748611E-02 -1.51669746E-02 2.61448512E-02 6.12188067E-03 2.36835287E-02 3.89575117E-03 1.01811892E-02 -1.20509267E-02 1.01027193E-02 1.04504362E-02 -7.06045654E-03 2.37742747E-03 -4.58424776E-03 -3.82434986E-02 5.78308476E-02 2.81417002E-01 -1.59448352E-01 4.63148795E-01 2.44516024E-03 -2.27930486E-01 -1.83569073E-01 2.90298991E-03 -3.65665371E-03 -2.65485449E-03 -6.54276926E-03 6.48652399E-03 8.41791909E-03 2.56093752E-02 -4.73893006E-02 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4.68159149E-03 7.56971127E-03 2.39968898E-03 -2.10583826E-02 4.92598281E-02 2.56481978E-02 4.52668302E-02 1.02613281E-04 -1.39812585E-02 -2.35304712E-03 1.53283858E-02 -8.55073065E-03 -1.06106643E-01 -9.23107103E-02 -8.10184126E-04 2.08827109E-03 -5.08078857E-03 -4.31300884E-04 -6.56005770E-04 5.58475371E-03 1.28306003E-02 -2.42897158E-02 3.57130340E-02 -1.69220896E-02 -3.09239012E-02 6.45670630E-02 2.02464332E-02 1.87821142E-02 -2.70143938E-03 -8.77198776E-03 1.75531189E-02 5.73900124E-03 5.32009928E-03 -2.32047424E-02 5.55693787E-02 1.01678356E-01 -3.68036861E-02 3.21496557E-02 1.13538805E-01 -6.98760411E-03 1.27790933E-03 4.45904359E-02 1.55171808E-03 5.47004322E-03 -2.99395832E-03 -3.61004699E-04 8.26011261E-04 -1.58644708E-03 1.68151826E-03 -2.97922525E-03 3.69279153E-03 -3.07402737E-03 3.99186530E-03 -5.60766215E-04 -6.42424303E-03 5.49288369E-04 1.32427083E-03 -5.13119517E-04 -2.68820967E-03 -1.38678384E-03 2.04442578E-04 2.76187833E-04 -2.76339949E-05 -1.78783845E-04 9.00206555E-03 -4.77709459E-03 2.80452237E-02 -4.58134857E-02 5.37394800E-02 1.61325232E-02 1.04592014E-03 -2.03052762E-03 3.05396687E-03 2.11780873E+00 -2.41687119E-03 -1.21814755E-02 6.57739056E-03 1.49314998E-03 -3.06171781E-03 5.05418089E-03 -4.42167707E-03 7.87996939E-03 -9.90668643E-03 5.81532116E-03 -7.20530284E-03 -4.13418232E-04 1.27711412E-02 1.37469367E-03 -5.63607684E-03 5.53087670E-04 5.84868494E-03 2.68403111E-03 -2.29954141E-04 -6.39721320E-04 1.22978030E-04 7.69027917E-04 -1.49584975E-02 4.39106734E-04 -6.81186262E-02 1.10785965E-01 -1.29770620E-01 -3.97856078E-02 1.77221942E-03 2.88937995E-04 -1.07061664E-02 -2.56945238E-01 5.96199007E-01 -4.73392527E-03 -1.60607909E-02 1.37007327E-02 2.85811981E-04 -1.28937567E-03 3.95257138E-03 -5.32803419E-03 7.52455163E-03 -3.54057052E-03 9.18369088E-03 -1.27288011E-02 5.09204909E-03 5.50292604E-02 -1.48043063E-02 1.03083711E-03 6.38498815E-03 2.12647700E-02 1.76025954E-02 -4.92816285E-03 3.21980120E-04 1.82418093E-03 5.77841928E-03 4.18105158E-02 -1.38709637E-01 -1.24518315E-01 3.34508470E-02 -3.80684384E-02 -1.67606305E-02 1.73243635E-02 -1.94927969E-02 -9.63252065E-03 -2.46354470E-01 5.22341998E-01 5.23959717E-01 -5.78949749E-04 5.81391623E-03 2.78140024E-02 -3.35326607E-03 -9.29370169E-05 -6.99699471E-03 2.88882448E-03 -1.02588869E-02 3.41212142E-02 2.20453462E-02 -1.58263591E-02 2.91217536E-02 -2.23706985E-02 -2.68310398E-02 -2.07260268E-02 -3.20842216E-02 5.75382690E-03 2.78392606E-03 -5.69895587E-03 -1.26418457E-02 -8.43834051E-03 1.39714747E-03 5.93719728E-02 -1.55904651E-01 6.78773945E-02 4.53379262E-02 4.93252521E-01 1.39461057E-01 8.15341589E-02 -3.32571570E-03 3.45242113E-02 -2.00942283E-02 3.26332707E-02 1.58691191E-01 8.18290541E-01 -6.80210989E-04 -4.95893367E-02 -7.84069456E-02 -3.65656934E-03 -1.04071407E-03 3.81474203E-03 1.70569289E-04 1.03472154E-02 -4.02663712E-02 -2.92389157E-03 2.29783320E-02 -1.88056635E-02 3.72172671E-03 -4.10046334E-02 5.34213018E-03 -1.56461028E-02 2.85429069E-02 -1.24278281E-02 -1.50370074E-02 1.09024999E-02 -1.86808104E-03 7.24238940E-03 -7.29108447E-02 1.91141920E-01 -6.69469014E-02 4.91488642E-01 -1.19699043E-01 -1.41521783E-01 -6.07318012E-04 9.29016190E-02 -2.89352738E-02 2.36824566E-02 -3.86872734E-02 -1.85387074E-01 -2.33244166E-02 8.28093701E-01 5.99007201E-03 1.80032180E-01 1.85099652E-01 8.17388797E-03 -1.52354764E-02 1.64279036E-02 -1.02745594E-02 1.54848793E-02 -9.89525747E-03 -2.58071589E-02 5.01712280E-02 -6.07308007E-02 2.00246701E-02 3.92120497E-02 -8.06401993E-02 -2.89002141E-02 -4.13523905E-02 1.35474560E-02 1.45310933E-02 -3.00678504E-02 -8.56219937E-03 -9.65008175E-03 -6.99683572E-03 1.97067620E-02 -7.78426028E-02 1.46976358E-01 -1.50958773E-01 3.21178281E-01 2.29424080E-02 -1.43917004E-02 2.39606604E-02 6.59988442E-03 -9.75252456E-03 -5.91127522E-02 -1.39696282E-02 -7.24180805E-03 9.02602245E-01 -6.59639904E-06 -2.57965833E-03 3.53751659E-03 -1.35758139E-03 -6.85242196E-04 -1.89158044E-03 7.22494290E-04 -2.49145479E-03 8.66614873E-03 8.20748886E-03 -4.10677956E-03 9.24289446E-03 -1.24109235E-02 -2.24064092E-02 -2.25715169E-02 -2.15098595E-02 5.49861091E-03 -1.28500084E-03 -5.93265818E-03 -8.37408634E-03 -5.76400690E-03 1.32011792E-03 8.06051885E-03 -2.13442638E-02 2.98389587E-02 6.74900101E-02 1.55345963E-01 4.48622592E-02 2.76462750E-02 7.42323784E-03 1.18493165E-02 -2.58935074E-02 5.95011637E-02 8.04030517E-02 2.91367897E-01 6.39150944E-02 1.41715620E-02 1.15799892E-01 -1.40249199E-03 -2.68349825E-02 -3.39675201E-02 -2.05671235E-03 3.66572857E-04 -1.70284496E-04 4.87021485E-04 2.12076299E-03 -1.01000034E-02 1.80662272E-03 4.56023138E-03 -6.93964038E-04 -7.69940497E-03 -3.44158854E-02 5.13489859E-03 -1.00986609E-02 1.64420828E-02 -6.00917622E-03 -1.10409548E-02 4.29046138E-03 -1.92082231E-03 4.50449788E-03 -1.17080578E-02 3.06832645E-02 -2.34066981E-02 1.52098645E-01 1.70580714E-02 -3.60151582E-02 6.71798236E-03 2.86974375E-02 -5.78775782E-03 3.10464748E-02 -7.15051352E-02 -9.48662719E-02 6.56122182E-02 2.69754862E-01 -3.07758155E-02 4.06989554E-02 1.02685879E-01 6.00556552E-03 1.28034318E-01 1.25695711E-01 3.94684134E-03 -7.50316103E-03 8.58425822E-03 -4.01094682E-03 5.82101904E-03 -2.98025055E-03 -1.59329382E-02 3.09209437E-02 -3.97908388E-02 2.51299891E-02 2.55539971E-02 -5.75221470E-02 -1.68411149E-02 -1.54106367E-02 1.08325382E-02 9.05912141E-03 -1.99911881E-02 -5.00943076E-03 -3.32359437E-03 6.75565379E-03 -1.65292818E-02 -5.98672976E-02 5.86898826E-02 -5.33781294E-02 1.13088730E-01 1.48481926E-02 -9.55322314E-03 -2.93399960E-03 6.25131263E-03 -1.36712967E-02 -2.59574530E-02 6.94230927E-03 -2.16983043E-02 4.00178933E-01 7.64899846E-03 -1.76744503E-02 1.83997720E-01 Cartesian Gradient R N= 9 3.96819637E-06 -3.40956201E-05 -4.62710460E-05 2.84582991E-06 3.51393591E-05 2.90798334E-06 -6.81402629E-06 -1.04373903E-06 4.33630626E-05 Dipole Moment R N= 3 3.95463695E+00 -1.98214019E+00 1.94678962E+00 QEq coupling tensors R N= 18 -6.00580724E-03 -4.46814612E-03 -1.44429103E-03 3.47968572E-03 -8.27743795E-03 7.45009826E-03 -3.16874888E-02 -4.84523451E-01 1.17094924E-01 -1.95276860E-01 1.58620738E-01 -8.54074356E-02 -2.90649524E-01 -1.61720994E-01 -2.18208796E-01 -1.12527978E-01 -8.17135667E-02 5.08858321E-01 Mulliken Charges R N= 3 -7.99674320E-01 1.08240341E-02 -2.11149714E-01 NPA Charges R N= 3 -7.10399642E-01 2.86172007E-01 -5.75772365E-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 -2.59078634E+02 0.00000000E+00 -2.59086515E+02 0.00000000E+00 -2.59089083E+02 0.00000000E+00 -2.59090107E+02 0.00000000E+00 -2.59090169E+02 0.00000000E+00 -2.59090256E+02 0.00000000E+00 -2.59090278E+02 0.00000000E+00 -2.59090288E+02 0.00000000E+00 -2.59090289E+02 0.00000000E+00 -2.59090290E+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 -4.19800328E+00 2.26684611E+00 -1.85776334E+00 -2.89274447E+00 -6.12093257E-02 1.07546975E+00 -1.49164569E+00 -1.84872420E+00 1.19520063E+00 -4.25228654E+00 2.37594334E+00 -2.03201935E+00 -2.89783840E+00 -1.04836997E-01 1.28843034E+00 -1.43226850E+00 -1.91419377E+00 1.15649606E+00 -4.25550261E+00 2.39740331E+00 -2.10618515E+00 -2.89475677E+00 -1.40458466E-01 1.42360248E+00 -1.43213406E+00 -1.90003227E+00 1.09548972E+00 -4.26338675E+00 2.42484716E+00 -2.18087072E+00 -2.87911590E+00 -1.89018708E-01 1.54671773E+00 -1.43989079E+00 -1.87891588E+00 1.04706004E+00 -4.27158830E+00 2.43740353E+00 -2.19048128E+00 -2.87372113E+00 -1.95461045E-01 1.54530440E+00 -1.43708401E+00 -1.88502991E+00 1.05808393E+00 -4.29598009E+00 2.47487033E+00 -2.21958948E+00 -2.85991857E+00 -2.12228334E-01 1.54289960E+00 -1.42649478E+00 -1.90572942E+00 1.08959693E+00 -4.30908545E+00 2.49577990E+00 -2.23854608E+00 -2.85338500E+00 -2.21754428E-01 1.54852649E+00 -1.41992299E+00 -1.91711290E+00 1.10292665E+00 -4.32044235E+00 2.51469998E+00 -2.25838003E+00 -2.84786718E+00 -2.31451972E-01 1.56031325E+00 -1.41408391E+00 -1.92633543E+00 1.11097383E+00 -4.32188864E+00 2.51754631E+00 -2.26276573E+00 -2.84728791E+00 -2.33426639E-01 1.56562303E+00 -1.41321689E+00 -1.92720710E+00 1.11004975E+00 -4.32142924E+00 2.51700632E+00 -2.26292273E+00 -2.84755763E+00 -2.33436673E-01 1.56710760E+00 -1.41340657E+00 -1.92665707E+00 1.10872218E+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 6.29582456E-03 -1.36358150E-02 2.42892659E-02 2.30854572E-04 7.51471547E-03 -3.31750793E-02 -6.52667913E-03 6.12109955E-03 8.88581338E-03 5.95341932E-04 -2.51478715E-03 7.33752523E-03 -2.41549168E-02 3.28379319E-02 -1.05341879E-02 2.35595748E-02 -3.03231448E-02 3.19666263E-03 5.39903080E-04 -1.49952625E-03 3.22294914E-03 -1.73570875E-02 2.21062261E-02 -9.95148540E-04 1.68171845E-02 -2.06066998E-02 -2.22780060E-03 7.72391705E-04 -1.25452472E-03 7.36489541E-04 -2.85325165E-03 3.31867911E-03 1.57131681E-03 2.08085994E-03 -2.06415439E-03 -2.30780635E-03 6.22195949E-04 -1.04178679E-03 6.75675379E-04 -7.54048417E-04 9.03541350E-04 5.97039893E-04 1.31852468E-04 1.38245440E-04 -1.27271527E-03 2.19274216E-04 -4.56737932E-04 4.68013776E-04 1.79518748E-03 -1.98081742E-03 -8.61771897E-04 -2.01446169E-03 2.43755535E-03 3.93758121E-04 6.33893626E-05 -2.00236593E-04 2.75442651E-04 1.40822301E-03 -1.52028884E-03 -8.15334217E-04 -1.47161237E-03 1.72052543E-03 5.39891566E-04 -1.97516652E-05 -2.99326867E-05 4.66553557E-05 5.77119687E-04 -5.87053831E-04 -3.98119935E-04 -5.57368022E-04 6.16986518E-04 3.51464579E-04 -9.91830756E-06 -2.11504215E-05 -2.99642095E-05 1.23871337E-04 -9.17441161E-05 -9.98167905E-05 -1.13953029E-04 1.12894538E-04 1.29781000E-04 3.96819637E-06 -3.40956201E-05 -4.62710460E-05 2.84582991E-06 3.51393591E-05 2.90798334E-06 -6.81402629E-06 -1.04373903E-06 4.33630626E-05 Optimization Number of geometries I N= 1 11