CuCO1freq 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 Info1-9 I N= 9 25 22 0 0 0 100 6 18 -502 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 2.287938632736367E+00 SCF Energy R -3.094198623079000E+02 Total Energy R -3.094198623079000E+02 S**2 R 7.546188695729583E-01 S**2 after annihilation R 7.500056852966890E-01 RMS Force R 4.023103793812634E-05 RMS Density R 2.589032448224543E-09 Atomic numbers I N= 3 29 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 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 63 12 16 Real atomic weights R N= 3 6.29295992E+01 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 3 0 0 Nuclear ZEff R N= 3 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+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 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 1 1 4 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 8.17600000E+00 2.56800000E+00 9.58700000E-01 8.17600000E+00 2.56800000E+00 9.58700000E-01 1.15300000E-01 3.96000000E-02 2.56300000E+01 3.16600000E+00 1.02300000E+00 8.60000000E-02 2.40000000E-02 4.13400000E+01 1.14200000E+01 3.83900000E+00 1.23000000E+00 3.10200000E-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 -4.21025989E-01 7.38592381E-01 5.52569186E-01 1.78766454E-01 -3.59227208E-01 -4.70482380E-01 1.08074072E+00 1.00000000E+00 -4.89173002E-02 6.27285402E-01 4.71618802E-01 1.00000000E+00 1.00000000E+00 4.65424016E-02 2.22782408E-01 4.53905916E-01 5.31476918E-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 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -2.18692714E+00 8.60637406E+00 -6.35132607E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 -9.19055077E-01 6.38543374E+00 -3.67423610E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 4.31377233E-01 4.62501590E+00 -3.39900882E+00 Alpha Orbital Energies R N= 40 -1.92630315E+01 -1.03465587E+01 -4.33447258E+00 -2.84686798E+00 -2.83976468E+00 -2.83810613E+00 -1.17526455E+00 -5.86375531E-01 -4.90734673E-01 -4.75058945E-01 -4.53296992E-01 -3.18026406E-01 -3.17855359E-01 -3.11665816E-01 -3.11597261E-01 -3.02919440E-01 -1.88082544E-01 -9.09053778E-02 -8.91844070E-02 -2.32811780E-02 -9.29599421E-03 1.38158898E-02 6.89073321E-02 7.75074729E-02 9.18057668E-02 1.70787314E-01 2.85841011E-01 3.08475161E-01 4.72498713E-01 6.14626426E-01 6.42605229E-01 6.75362347E-01 6.99405791E-01 7.67954919E-01 7.69454489E-01 8.63926926E-01 8.75675482E-01 1.01007636E+00 1.63764287E+00 2.52136999E+00 Beta Orbital Energies R N= 40 -1.92600830E+01 -1.03425331E+01 -4.33356178E+00 -2.84713094E+00 -2.83904019E+00 -2.83727152E+00 -1.16912915E+00 -5.78091118E-01 -4.77734444E-01 -4.71798673E-01 -4.36824853E-01 -3.15623582E-01 -3.14682379E-01 -3.09323359E-01 -3.09265157E-01 -2.98381430E-01 -1.15643192E-01 -8.38358442E-02 -6.45233308E-02 -1.12597737E-02 -2.18262450E-03 1.84862748E-02 7.70629406E-02 8.88572063E-02 1.04783130E-01 1.78704242E-01 2.95738535E-01 3.11401034E-01 4.82948938E-01 6.18619750E-01 6.46636327E-01 6.78322532E-01 7.09068552E-01 7.81757057E-01 7.83248284E-01 8.75582586E-01 8.88828477E-01 1.02353729E+00 1.64213645E+00 2.53101773E+00 Alpha MO coefficients R N= 1600 1.91728674E-04 2.56511878E-04 -1.05050579E-04 -8.02412254E-06 1.11525167E-05 -4.58271322E-06 -1.06956853E-04 9.18704061E-05 1.80670024E-04 -8.91042128E-05 1.32548956E-04 -8.79492832E-05 -8.23312996E-06 1.12753892E-05 -1.32873303E-05 -4.86359025E-06 -9.78902030E-06 5.60565086E-05 -8.65410716E-05 1.09378978E-04 4.22855173E-05 9.29298222E-05 8.83751570E-05 -5.90979217E-05 2.35868277E-03 -6.42835952E-05 9.15023569E-05 -4.58904460E-05 9.59672907E-04 -1.25219313E-03 2.00538889E-04 9.98807964E-01 6.74012353E-03 -4.93388557E-03 -1.08239634E-03 1.40938738E-03 -2.13762021E-04 1.00719627E-03 -1.30611411E-03 1.76101303E-04 1.01970659E-03 1.60760163E-03 9.03436029E-04 4.88548130E-05 -8.54768645E-05 1.02719909E-04 7.98244040E-04 -1.35429928E-03 1.49819801E-03 -7.48313627E-05 1.36210176E-04 -1.79839144E-04 -2.14632533E-05 1.34398187E-05 -1.27716509E-05 -7.11248311E-06 -1.89624242E-05 1.80600645E-04 1.09026144E-04 -2.29557681E-04 -5.16769751E-05 -6.32087121E-05 9.97668684E-01 1.41738993E-02 -5.83446989E-03 2.08248121E-03 -2.64756965E-03 1.38536932E-04 2.06724137E-04 -6.21021537E-04 1.53871403E-03 -2.06229547E-04 4.28099321E-04 -2.30167920E-03 2.57385182E-04 -3.53037961E-04 1.27008484E-04 1.21934275E-03 -1.49324117E-03 -1.61404970E-04 1.00181169E+00 8.39903899E-03 -2.74626815E-03 -1.12906016E-03 1.46112862E-03 -1.85700898E-04 -4.72952060E-04 8.70373242E-04 -1.17679634E-03 2.00344541E-04 -3.61166514E-04 4.66475822E-04 -1.82228349E-04 8.88021328E-04 -1.22331331E-03 -3.86896675E-04 -6.96669644E-04 -4.31372008E-05 -4.62194498E-05 7.77729704E-05 1.44526462E-05 4.21152797E-06 -2.90013485E-04 -6.49833283E-04 1.83984166E-03 -1.22733864E-04 2.40110733E-04 -3.66103491E-04 -9.79946170E-04 1.71806042E-03 -2.07555630E-03 -1.16686001E-05 -2.16627650E-04 1.13105228E-03 -7.27879616E-05 1.44492194E-04 -2.26020558E-04 6.62658725E-05 -3.61134896E-04 1.18321212E-03 2.66510860E-03 6.53170858E-03 -1.00877251E-04 -4.37266559E-01 6.85003971E-01 -5.77913512E-01 -5.37894419E-03 8.07356979E-03 -5.60342524E-03 1.94649154E-03 -2.86457903E-03 1.78519190E-03 -6.43324100E-04 1.46706335E-04 -5.15999886E-05 -1.45038976E-04 -5.43815015E-04 6.16800806E-04 6.97056745E-04 -1.26898518E-03 -3.31335006E-04 -5.10442424E-04 1.57757676E-03 -5.33431177E-04 -7.75421232E-03 1.53738664E-03 -3.08660033E-03 4.92206997E-03 1.80610003E-03 -3.77477152E-03 6.41366325E-03 -1.86874853E-05 -8.46430315E-04 6.21644515E-04 3.76917560E-04 -6.13637839E-04 5.97367501E-04 -9.33542053E-04 2.33259293E-03 -4.93960418E-03 -1.06010133E-07 -6.53114423E-07 -3.35467720E-08 7.72337705E-01 6.14933377E-01 1.44509897E-01 1.36767019E-02 1.08899727E-02 2.55854287E-03 -4.72590203E-03 -3.76293856E-03 -8.84076582E-04 -4.64639677E-05 -2.25657313E-04 -6.20847873E-06 -8.96835499E-04 2.33038924E-04 9.48469806E-05 3.11738604E-04 1.97864114E-04 2.50636375E-04 -1.13414949E-04 -1.60821510E-07 3.07148652E-08 9.36788154E-07 4.94390475E-04 3.94111479E-04 9.20016919E-05 -1.15347234E-03 -9.17933648E-04 -2.16450482E-04 2.07675405E-09 8.93708150E-08 -7.63585251E-08 -4.41890697E-05 -3.50964617E-05 -8.32501371E-06 6.88817356E-05 5.44884253E-05 1.34074428E-05 -1.41665373E-03 -7.54020784E-04 1.67727719E-04 -4.55695347E-01 3.84318000E-01 8.00088603E-01 -8.29448369E-03 7.21936411E-03 1.36090077E-02 2.97751355E-03 -2.66302851E-03 -4.58106444E-03 -3.03758454E-04 -3.03075284E-04 3.71468517E-04 -5.84951759E-05 -5.66225796E-04 1.46528492E-04 -2.33518477E-04 2.94688716E-04 1.12231822E-04 2.41785691E-04 -2.88397451E-04 -1.03978487E-04 -6.14799219E-04 -9.69887010E-04 1.36007914E-03 -6.05190366E-04 3.02613031E-04 -1.68714256E-05 -1.54610844E-03 -1.48177637E-05 -3.61619434E-04 1.53059459E-03 -9.98263330E-05 1.36145322E-04 -4.59472449E-05 -5.94076939E-04 7.05032154E-04 1.74406822E-04 -4.83051774E-03 5.07955795E-03 -9.80884501E-03 -1.72687145E-03 2.49724472E-03 -1.39968229E-03 4.91113111E-03 -6.35162829E-03 7.85890919E-04 -1.84371434E-04 1.14571452E-03 -3.89187150E-03 -1.13999008E-03 1.12709864E-03 -1.37562083E-03 -6.58587826E-04 -1.70497564E-03 5.82468825E-03 5.99014805E-03 -1.12251282E-02 -2.97957842E-03 -4.79334596E-03 -1.15739022E-01 2.40697020E-01 7.81381191E-02 1.42894993E-01 -1.86174186E-01 2.86844044E-02 -2.34773206E-02 3.07640746E-02 -5.46195400E-03 -2.11660950E-01 4.69583129E-01 3.06297502E-01 -1.36370440E-01 1.77876114E-01 -2.82355204E-02 1.20334064E-02 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-1.75449729E-01 -4.08208599E-01 -4.66863142E-01 8.59303024E-01 2.33721228E-01 3.87924341E-01 -4.28001663E-02 2.89834494E-01 2.36005814E-01 -2.69048191E-01 4.32399587E-01 -4.02525659E-01 2.34849916E-02 -1.02116577E-01 3.09054946E-01 -1.75545077E-03 -4.04679453E-02 1.58082995E-01 -1.07495321E-01 9.31888348E-02 1.77899049E-01 2.14819029E-02 4.96615020E-02 -3.26160389E-01 3.27892884E-01 6.54142909E-01 -3.73274347E-02 1.03541875E-02 -1.66945297E-02 1.57198710E-02 3.65338617E-01 -5.31396182E-01 3.09206742E-01 -3.02252956E-02 5.82595638E-02 -8.64421687E-02 4.09457847E-02 -4.95671252E-02 5.76109996E-02 2.23884264E-02 4.78277575E-02 -1.21643409E-01 1.89685910E-01 -2.39085002E-01 -9.15234380E-02 -1.98971184E-01 -1.59855940E-02 9.83801642E-02 -2.78621080E+00 -2.69903622E-01 3.45879542E-01 -2.96098040E-02 -5.29896714E-01 5.43536556E-01 5.18804186E-01 8.40614847E-02 -1.94264708E+00 3.68767515E+00 -3.70042415E-02 3.74297981E-02 3.84734074E-02 -5.68033661E-01 7.98428834E-01 -3.62440869E-01 1.72209725E+00 3.03893508E+00 -5.32006274E-01 3.36205698E-02 -5.60520271E-02 5.88934133E-02 7.12586299E-01 -1.29324388E+00 1.69619177E+00 -2.51209273E-01 4.43722832E-01 -5.46080177E-01 -5.06552255E-02 -4.23415473E-02 7.99834634E-02 1.80507316E-02 2.04480297E-02 2.27477261E-01 2.25512645E-01 -4.15857707E-01 -1.01961484E-01 -1.39441197E-01 2.70299184E-02 9.59294750E-01 -2.41987753E+00 -1.03638618E-02 2.32112556E-02 -4.34084202E-02 1.12716972E+00 -1.91706789E+00 2.13562193E+00 -1.21624636E-02 6.55364958E-01 -1.51848511E+00 1.21119983E-02 -6.12096959E-02 1.95830293E-01 1.11958937E-01 5.27232834E-02 -8.22959289E-01 Total SCF Density R N= 820 2.00866108E+00 2.31721196E-02 3.36062405E-01 4.59837144E-03 2.00514660E-01 1.48945602E-01 -2.28900239E-03 -1.37004906E-02 -4.66210589E-04 1.99212897E+00 3.50539978E-03 2.03547339E-02 -1.76220666E-03 -1.39962751E-03 1.99409164E+00 -2.60771175E-03 -1.20045816E-02 1.09361065E-02 1.97899924E-03 -4.03909746E-03 1.99807595E+00 -2.82021396E-03 -5.97693368E-03 -1.04214305E-02 3.16228784E-02 5.37170745E-03 -7.21208901E-03 3.46640075E-03 5.67393175E-03 2.29473389E-02 2.78225247E-02 5.24843128E-03 2.45974512E-02 1.45715841E-02 -5.96563187E-03 1.50068040E-02 -9.44297656E-03 -7.37335618E-02 -6.84785598E-02 -6.57856929E-03 1.37691228E-02 1.06006215E-02 1.16961091E-02 -2.97779028E-02 6.82648743E-02 4.34707304E-04 -3.29882875E-03 -1.13004668E-03 -1.15357910E-02 -8.45868868E-04 6.89977573E-04 1.75959653E-04 -1.15693918E-03 3.21159300E-03 7.67110543E-04 -7.50242694E-04 6.41805728E-03 2.66327798E-03 -1.01433315E-03 -1.04974041E-02 -1.26485897E-03 -6.27786368E-04 1.91759874E-03 -5.74006006E-03 -6.37406460E-04 1.43499201E-03 6.28781763E-04 -1.46920379E-02 -8.96501468E-03 1.43356338E-03 -2.14122209E-03 -1.07032740E-02 1.14988733E-03 -3.51163548E-03 9.11449445E-03 7.21507760E-04 -1.20254986E-03 1.93464529E-03 -2.96730686E-03 -4.11608955E-02 -2.48291567E-02 2.67908325E-03 -7.12426640E-03 7.37589854E-03 -5.38881528E-03 2.01561193E-02 -5.14295840E-02 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-2.00989372E-03 1.50556661E+00 -1.42846751E-03 -1.74040956E-02 -1.08986329E-02 2.27485363E-04 -9.88314786E-04 1.99038594E-03 -1.46826428E-03 5.69971613E-03 -1.45322009E-02 1.41592492E-04 -6.11843744E-04 -5.75030195E-03 4.94053410E-01 -1.16650057E-03 1.26440683E-03 -1.18779715E-03 -4.13724307E-04 1.61770978E-01 -1.38840012E-03 -1.64222970E-02 -2.01197700E-02 -1.08196943E-03 6.55723249E-04 -1.74524676E-04 -1.96456217E-03 5.79688765E-03 -8.32858493E-03 -5.15348893E-03 1.19723361E-03 -2.89858214E-03 -4.83051855E-04 4.91132129E-01 4.47971154E-03 -1.31323045E-03 7.16334535E-03 -9.26722295E-06 1.61844404E-01 2.47131962E-03 3.11297190E-02 3.42925830E-02 6.92603473E-04 -1.22648683E-03 -5.42970248E-04 4.79192119E-03 -9.55765630E-03 1.76510141E-02 1.45577924E-03 -6.70790996E-03 5.15598896E-03 -5.84691215E-05 4.96473597E-03 4.87066668E-01 -6.45271154E-03 -6.60669590E-03 3.26990218E-04 1.08102915E-03 1.60695740E-01 5.22958749E-04 7.96470587E-03 9.79413639E-03 1.23603252E-04 -5.74843544E-04 9.94007876E-05 2.02480911E-03 -1.62779100E-03 3.85156805E-03 -1.68069171E-03 -4.10806709E-03 4.51715246E-04 -2.04401466E-03 -1.81189855E-03 -6.79835727E-03 4.96824053E-01 -1.05220134E-03 -8.68223663E-06 3.98544459E-04 -9.67782240E-04 1.63852682E-01 4.39816689E-04 1.19859323E-02 1.69012777E-02 6.99980303E-04 -8.23076582E-04 8.24730223E-04 1.47871786E-03 -3.51848466E-03 3.52718855E-03 3.94283668E-03 -2.72858748E-03 8.14303327E-04 -2.24327610E-03 7.57167007E-03 -6.05074421E-03 -1.14406549E-03 4.95373681E-01 8.74317311E-05 1.18779549E-03 -1.30373775E-03 -4.43713404E-04 1.63128377E-01 1.02066233E-02 -3.57219711E-02 2.26429269E-02 6.53984778E-03 -1.23809409E-02 1.78006764E-02 -9.61492763E-03 1.84583140E-02 -2.76839660E-02 1.84057416E-03 -2.74632389E-03 1.43983636E-03 1.59480733E-03 -2.67050758E-03 3.59989250E-03 1.50622905E-03 3.67027457E-03 -1.15425397E-03 -3.71545529E-03 5.99658982E-03 1.79569178E-03 3.27376013E-03 2.09298653E+00 -2.11272274E-02 7.08490987E-02 -5.61931965E-02 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-2.60524188E-03 -1.48535865E-03 1.89946207E-03 -1.66658733E-04 3.18741398E-04 -5.81066408E-03 1.39239979E-02 2.42978492E-02 -1.31946836E-02 1.44019847E-02 2.75024506E-02 -3.07228453E-03 -7.27401639E-04 1.94533182E-02 9.75182491E-04 -2.71941140E-03 -4.56994861E-03 9.27204353E-03 1.25874309E-03 2.74417752E-02 2.08840835E-02 -2.09877519E-04 -4.27852393E-04 2.16383643E-03 -1.00959646E-03 4.84462400E-03 -1.09519102E-02 -7.64737775E-04 1.03726757E-03 -2.20104270E-03 6.70496209E-03 1.53863650E-04 -2.87232448E-03 -4.37847167E-04 2.02605573E-03 1.92399234E-03 -5.30247568E-05 -1.52817232E-03 -5.37715047E-04 5.05262648E-04 3.52159207E-03 -8.78833009E-03 -1.45581508E-02 1.21071465E-02 -7.11400377E-03 -2.07055104E-02 2.34414395E-03 1.37424460E-04 -1.30679040E-02 -5.01056651E-04 1.35408627E-03 2.07454808E-03 -8.33315194E-03 3.06702796E-03 5.76623644E-03 1.07980195E-01 8.44126062E-02 8.96155429E-04 -3.85741404E-03 1.20241864E-02 -1.03009843E-02 2.66287878E-02 -6.07245815E-02 -2.53754904E-03 4.89129813E-03 -9.91985497E-03 2.23083444E-02 8.07442734E-03 -2.00791503E-02 -3.61643642E-03 -1.57915249E-03 4.33617584E-03 3.28741438E-03 -6.67146235E-03 -1.64421744E-03 -1.86798474E-03 1.63609264E-02 -3.76987837E-02 -6.91483329E-02 3.74106553E-02 -3.31697618E-02 -5.66799804E-02 6.60985372E-03 3.39135789E-03 -4.92888944E-02 -3.13113043E-03 8.91994396E-03 1.58661961E-02 -2.92456481E-02 2.02096956E-02 6.88837114E-02 -1.27978974E-03 -2.45511838E-02 -1.87415985E-02 -1.15819922E-04 5.59042178E-04 -2.35058241E-03 2.43973739E-03 -4.87508594E-03 1.24211794E-02 4.13861822E-04 -1.07158603E-03 1.96562364E-03 -5.58623753E-03 -1.43241495E-03 3.47250071E-03 -5.48652862E-06 -5.33106988E-04 -1.43739422E-03 -9.00994080E-04 9.71243363E-04 -1.30179049E-04 1.69661723E-04 -3.63328624E-03 8.84900975E-03 1.42842076E-02 -8.21857463E-03 6.91970770E-03 1.55171890E-02 -1.72159863E-03 -7.85610639E-04 1.09353812E-02 7.18418559E-04 -1.71773655E-03 -3.81542426E-03 3.14167225E-03 -4.26488385E-03 -1.36119270E-02 1.56306184E-03 6.14718562E-04 1.22743496E-02 9.26451546E-03 -8.96195746E-05 -1.73041591E-04 9.07569758E-04 -4.73772700E-04 2.50198059E-03 -5.31488768E-03 -3.04911287E-04 3.71314235E-04 -9.15408016E-04 2.92665396E-03 2.91871782E-06 -1.41180103E-03 -2.65516799E-04 9.99853037E-04 7.69806510E-04 -1.62816090E-04 -6.87544737E-04 -2.87742589E-04 3.04917050E-04 1.68712255E-03 -4.28115073E-03 -6.33573804E-03 3.88117301E-03 -2.79602007E-03 -8.41976974E-03 7.35452615E-04 7.58793233E-05 -5.44698723E-03 -4.65317117E-04 9.66896191E-04 2.15921486E-03 -3.16718582E-03 -4.37541739E-04 7.19452314E-03 -1.92515838E-03 -4.67457345E-04 4.27328783E-03 7.98997868E-02 6.14769812E-02 5.45058400E-04 -2.64935456E-03 8.72450932E-03 -7.14839977E-03 1.87602131E-02 -4.35578096E-02 -1.83285954E-03 3.47642939E-03 -6.86271556E-03 1.68828562E-02 5.32065840E-03 -1.39903397E-02 -2.27488930E-03 -2.15101498E-04 3.39593181E-03 2.09311519E-03 -4.46575203E-03 -1.01071134E-03 -9.24782820E-04 1.24151984E-02 -2.94852645E-02 -5.00572861E-02 2.85215880E-02 -2.48406142E-02 -4.75513811E-02 4.61587870E-03 2.67293683E-03 -3.60050511E-02 -1.88611443E-03 5.14143258E-03 1.13414509E-02 -1.82672970E-02 1.31126902E-02 3.98675487E-02 -9.41632248E-03 5.05885954E-03 2.74152257E-02 Cartesian Gradient R N= 9 1.18395446E-06 -2.39316725E-05 -4.94570162E-05 5.28006340E-05 -3.33820807E-05 3.52697128E-05 -5.39845885E-05 5.73137532E-05 1.41873033E-05 Cartesian Force Constants R N= 45 1.16060216E-02 -1.85855714E-02 3.11197391E-02 1.81287826E-02 -3.17678047E-02 3.76434546E-02 -5.27838718E-03 9.32595313E-03 -1.24991127E-02 3.31373727E-01 8.85736671E-03 -1.71833330E-02 2.44505035E-02 -4.34753844E-01 5.73436009E-01 -1.04915995E-02 2.19291598E-02 -3.65746519E-02 7.99022555E-02 -1.15739659E-01 6.48332581E-02 -6.32763445E-03 9.25961826E-03 -5.62966993E-03 -3.26095340E-01 4.25896477E-01 -6.94106560E-02 3.32422974E-01 9.72820467E-03 -1.39364061E-02 7.31730124E-03 4.25427890E-01 -5.56252676E-01 9.38104994E-02 -4.35156095E-01 5.70189082E-01 -7.63718313E-03 9.83864495E-03 -1.06880274E-03 -6.74031428E-02 9.12891557E-02 -2.82586063E-02 7.50403260E-02 -1.01127801E-01 2.93274090E-02 Dipole Moment R N= 3 -2.75862870E-01 3.48018400E-01 -6.74609180E-03 Dipole Derivatives R N= 27 -7.50980643E-02 1.09835490E-01 -1.74090636E-01 9.20129692E-02 -1.79935127E-01 1.88029048E-01 -9.76091910E-02 9.18665520E-02 1.12811034E-01 9.77482866E-01 -1.23722396E+00 1.34338863E+00 -9.73576096E-01 1.84204673E+00 -1.60232485E+00 2.19146369E-01 -1.89731898E-01 -1.21989333E-01 -9.02384799E-01 1.12738847E+00 -1.16929800E+00 8.81563122E-01 -1.66211161E+00 1.41429582E+00 -1.21537179E-01 9.78653454E-02 9.17829923E-03 Polarizability R N= 6 5.54107354E+01 -1.74477036E+01 7.30639497E+01 1.71243219E+01 -2.71856364E+01 6.86791840E+01 Polarizability Derivatives R N= 54 -1.63884673E+01 9.37322259E+00 -2.85695306E+00 -7.30744595E+00 -3.13835203E+00 2.84103470E+00 4.81989385E+00 -4.55172529E+00 2.15857454E+01 -3.05380582E+00 -2.37437816E+00 -4.22302165E+00 9.23107573E-01 -4.81574784E+00 6.54139701E+00 3.79280409E-01 4.76566787E-01 -1.42384721E+01 2.40346601E+01 2.45173233E+00 5.71340925E+00 -5.59338970E+00 1.91929326E+01 -1.07368855E+01 -1.82242617E+01 -8.94726921E+00 -1.50068767E+01 1.46020815E+01 -2.38711386E+01 1.38098326E+01 -7.31928479E+00 1.01835649E+01 -1.77709626E+01 -7.94119359E+00 9.05568377E+00 6.21653133E+00 -7.64619286E+00 -1.18249549E+01 -2.85645619E+00 1.29008357E+01 -1.60545806E+01 7.89585083E+00 1.34043678E+01 1.34989945E+01 -6.57886872E+00 -1.15482756E+01 2.62455168E+01 -9.58681092E+00 6.39617721E+00 -5.36781706E+00 1.12295656E+01 7.56191318E+00 -9.53225056E+00 8.02194082E+00 HyperPolarizability R N= 10 -8.50888276E+02 3.95795062E+02 -1.44126092E+02 1.09833612E+03 -2.88835820E+02 -2.54671003E+02 7.63189549E+01 1.14217867E+02 -2.61409240E+02 -3.28063420E+02 Anisotropic Hyperfine tensors R N= 18 7.70158352E-02 -2.22603438E-02 5.81890996E-02 -3.90414491E-02 9.29171020E-02 -1.35204935E-01 -2.81320571E-02 -6.42939132E-02 -5.81769889E-02 -1.47511971E-01 1.40900755E-01 8.63090459E-02 -1.61408643E-01 -8.56325302E-02 -2.10850576E-01 -2.60581285E-01 1.77379691E-01 3.72259219E-01 Isotropic Hyperfine splittings R N= 3 5.89167578E-05 1.75307783E-01 3.24654738E-02 QEq coupling tensors R N= 18 -3.48009734E-03 7.15071931E-02 -9.85209730E-02 -1.40135772E-01 1.58146306E-01 1.02001070E-01 -4.96327874E-02 -4.48401533E-01 1.71711384E-01 -1.49016205E-03 -6.41311981E-02 -1.22078597E-01 -1.78309376E-01 -1.56018802E-01 -1.14681261E-01 -8.69758220E-02 -3.08599411E-02 2.92990637E-01 Mulliken Charges R N= 3 8.49429698E-02 8.69131838E-03 -9.36342881E-02