Cu1CORam 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 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 19 16 1002 0 0 100 6 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 2.287938408718967E+00 SCF Energy R -3.094198629072664E+02 Total Energy R -3.094198629072664E+02 S**2 R 7.546188520365771E-01 S**2 after annihilation R 7.500056855769368E-01 RMS Force R 5.060573805457492E-05 RMS Density R 6.164084365359145E-10 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+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 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+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 0 0 0 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 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 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 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 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 Alpha Orbital Energies R N= 40 -1.92506630E+01 -1.03338992E+01 -4.32174259E+00 -2.83413325E+00 -2.82700624E+00 -2.82538958E+00 -1.16245041E+00 -5.73055738E-01 -4.77499294E-01 -4.61962518E-01 -4.40558596E-01 -3.05273238E-01 -3.05092639E-01 -2.98923522E-01 -2.98855896E-01 -2.90205964E-01 -1.75397808E-01 -7.81996100E-02 -7.71296833E-02 -1.04372683E-02 2.84317204E-03 2.56116911E-02 7.98400693E-02 8.97729435E-02 1.04428446E-01 1.83587457E-01 2.98643767E-01 3.21269543E-01 4.85450157E-01 6.29426809E-01 6.55904257E-01 6.89199185E-01 7.12673189E-01 7.80608216E-01 7.82132256E-01 8.76785679E-01 8.88382938E-01 1.02274555E+00 1.65113326E+00 2.53359808E+00 Beta Orbital Energies R N= 40 -1.92477967E+01 -1.03299585E+01 -4.32079026E+00 -2.83434829E+00 -2.82624395E+00 -2.82451781E+00 -1.15647414E+00 -5.64954002E-01 -4.64850107E-01 -4.58784162E-01 -4.24409665E-01 -3.02818039E-01 -3.01900365E-01 -2.96551760E-01 -2.96493027E-01 -2.85640841E-01 -1.03140428E-01 -7.12094168E-02 -5.29538894E-02 1.89358249E-03 9.97360427E-03 3.03217049E-02 8.79421032E-02 1.01226235E-01 1.17593686E-01 1.91561619E-01 3.08322820E-01 3.24168740E-01 4.95806346E-01 6.33341849E-01 6.59752110E-01 6.92169471E-01 7.22147741E-01 7.94462086E-01 7.95978360E-01 8.88515497E-01 9.01586735E-01 1.03632680E+00 1.65557606E+00 2.54337216E+00 Alpha MO coefficients R N= 1600 1.91726830E-04 2.56508301E-04 -1.05043695E-04 -6.86592744E-06 4.60287850E-19 -1.27482772E-05 -2.25844587E-04 -2.31034475E-18 3.89132975E-05 -5.56647614E-05 -8.91917218E-19 -1.73622372E-04 1.69842925E-05 1.36561684E-05 9.70188998E-18 -4.00855053E-06 -8.68914270E-19 -1.45306087E-04 -1.07910546E-04 -1.76246859E-17 1.61555192E-05 1.40321064E-18 8.83745615E-05 -5.90967836E-05 2.35866826E-03 -4.99113396E-05 3.51556073E-18 -1.10078752E-04 1.01438006E-03 -2.33182289E-18 1.22481598E-03 9.98807964E-01 6.74012144E-03 -4.93387655E-03 -1.15097991E-03 -8.71974175E-17 -1.37071455E-03 1.08369426E-03 3.14573398E-17 1.25578259E-03 1.01963042E-03 1.60751649E-03 9.03437788E-04 2.42977131E-07 -8.53079049E-19 1.42272301E-04 1.04049603E-04 3.69852926E-17 2.16909742E-03 1.21328955E-05 2.33349723E-18 -2.37366141E-04 1.74920572E-05 3.00057407E-05 -6.31079805E-17 -2.79566995E-06 -3.02015357E-18 3.03972669E-04 -1.06699020E-04 1.22509669E-16 1.04182026E-05 3.79539617E-18 9.97668697E-01 1.41737946E-02 -5.83435097E-03 2.36598945E-03 5.57014455E-18 2.40160058E-03 -6.12381300E-04 -1.00596881E-16 1.55593867E-03 -2.06224242E-04 4.28098634E-04 -2.30166632E-03 2.31376247E-04 -3.52283937E-17 3.91763087E-04 1.52009572E-03 8.76775516E-17 1.19662633E-03 1.00181196E+00 8.39956013E-03 -2.74636638E-03 -1.22139943E-03 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1.44450097E-03 -1.09949409E-15 -7.52089971E-03 1.86830353E-05 8.46302155E-04 -6.21306896E-04 -1.10252445E-04 2.99786799E-17 -9.29198173E-04 -1.64927526E-03 -4.77718434E-17 5.29080606E-03 -3.59255049E-16 2.69348006E-15 8.24359620E-17 -2.61565802E-12 9.97763313E-01 -2.07178985E-13 -4.59409553E-14 1.76691555E-02 -1.35494355E-15 1.62317452E-14 -6.10549483E-03 9.99065726E-16 6.02309488E-16 1.68797853E-15 -7.76775568E-04 2.14231981E-15 -5.55804864E-04 -4.63920396E-16 -8.19287911E-16 4.65811302E-04 2.28007117E-16 -6.22314417E-05 4.85693553E-16 -7.97317074E-16 -5.92775488E-15 -2.31447522E-15 6.38779542E-04 1.28757601E-16 1.94474065E-15 -1.48997010E-03 2.89064141E-15 -4.78319964E-17 -1.20993738E-15 3.49311193E-15 -3.17729183E-16 -5.70489526E-05 1.08365259E-16 -6.89112939E-16 8.89309122E-05 -4.97346206E-15 1.41652887E-03 7.53513663E-04 -1.67807269E-04 9.79126049E-01 2.52695448E-12 -1.91865919E-01 1.72918927E-02 4.48611452E-14 -2.66870061E-03 -6.03833370E-03 -1.55373453E-14 6.95169973E-04 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9.11208403E-02 -1.41042036E+00 1.76177357E+00 -2.14696839E-01 -4.87882302E-13 -2.97149801E-01 -9.50124214E-02 1.63402540E-12 2.79328044E-01 -2.03654215E-02 6.16986374E-02 -1.45473592E-01 -6.62991079E-01 1.35951957E-12 -1.72256995E-02 6.23952863E-01 -2.21905289E-12 -4.81972934E-01 9.63990434E-14 4.22483363E-13 -1.26467783E-12 -9.60879939E-15 -1.33941862E-03 3.95984500E-14 1.10057574E-13 5.34130265E-03 -1.41829099E-12 -2.21866644E-13 1.03073296E-02 1.89496307E-12 -8.29948719E-14 -2.52234063E-13 -9.83902738E-02 -2.12119399E-14 -5.59941945E-01 1.00555552E-13 4.48121840E-13 1.74259805E-01 3.72352870E-14 9.90116860E-01 -7.74338907E-15 -2.43773731E-13 1.34439814E-13 -2.05486538E-13 -1.42616806E-02 1.42845187E-13 3.04549738E-14 8.52377739E-03 -1.13916752E-12 -3.74917167E-14 1.45606125E-13 3.40407003E-13 2.36599906E-13 8.52861175E-02 1.09585845E-13 -5.82695674E-13 -1.17665777E-01 -3.30397028E-13 2.36074031E-02 5.07167124E-02 3.46972587E-02 -1.82459905E-03 2.23542948E-14 1.36209735E-05 6.95233517E-04 -2.14574393E-13 8.69421320E-02 2.17120313E-03 2.14992491E-13 -3.78437622E-03 2.04838160E-02 -2.98103804E-02 -9.16540663E-14 -5.61136431E-01 5.13659035E-14 -2.35727663E-02 5.06168538E-02 1.58299459E-13 9.93345187E-01 -9.03725484E-14 -8.09555817E-03 1.69654152E-01 -2.46335895E-01 -1.25911049E-03 -6.51179839E-15 -1.50741490E-02 4.62007059E-02 3.21404545E-14 2.12008526E-03 4.47122798E-03 -3.58748098E-02 5.86102693E-02 1.00328883E-01 5.84087676E-14 -8.00706214E-02 -1.43735029E-01 -9.35402959E-14 1.44002620E-01 1.29335279E-12 3.86930000E-12 -5.54971372E-12 -2.97978648E-13 -8.70240817E-03 2.91329285E-13 4.97510702E-12 2.96561257E-01 -5.49958072E-12 -2.19662839E-12 1.41673038E-02 1.11073823E-11 -2.18132032E-12 -8.02361980E-12 -5.22157470E-01 4.13218632E-13 7.13921124E-02 4.29544938E-12 1.57028241E-11 1.04051643E+00 -7.68645640E-13 -1.33708023E-01 3.63319501E-13 2.24369429E-12 -5.65010923E-12 -2.94419214E-12 -3.85075628E-02 6.54571562E-13 -6.90850766E-12 -7.55584756E-01 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9.87276480E-13 -1.33543410E-02 -6.45056372E-14 1.14900734E+00 -8.41570234E-02 -2.25756594E-12 2.75795145E-02 1.31491489E-13 4.27979215E-02 -2.89767358E-01 -2.36027923E-01 9.19887441E-02 -7.71559154E-13 6.42575497E-01 1.44151953E-01 3.52407020E-12 -2.92779862E-01 1.75477927E-03 4.04833171E-02 -1.58102682E-01 2.24944910E-01 5.53349547E-13 -3.59070020E-02 -2.06404585E-01 -1.66449686E-12 2.58268099E-01 3.27941138E-01 6.54237032E-01 -3.73412620E-02 3.41165997E-03 1.83536045E-13 2.49263936E-02 2.56778458E-01 -1.90251995E-12 6.67555346E-01 1.25683623E-02 2.78942899E-12 -1.07832838E-01 -7.46368387E-02 -6.65689955E-02 -6.05640952E-15 1.55199366E-02 -2.83462146E-15 3.16467945E-01 2.33020877E-01 1.53428473E-14 -3.84281073E-02 6.79924231E-15 -1.59840752E-02 9.84265094E-02 -2.78627504E+00 -3.00170209E-01 2.50908877E-13 -3.21328014E-01 -9.09847710E-01 -1.25399587E-13 -1.32255721E-01 8.40612176E-02 -1.94261540E+00 3.68758873E+00 -6.47872511E-02 1.34991829E-13 -7.29178271E-03 -4.64969757E-01 -3.39890946E-13 -9.35597633E-01 1.72199703E+00 3.03879041E+00 -5.31994943E-01 6.72005562E-03 3.11691643E-13 8.77140594E-02 -1.06441794E-01 -3.09760466E-12 2.24625510E+00 8.69549511E-03 7.93194678E-14 -7.47054625E-01 -1.03728094E-01 2.69094812E-02 2.28480628E-13 4.22382031E-03 -1.02188338E-14 5.44877747E-01 -9.13404406E-02 -8.25446237E-13 -1.24255597E-02 2.80071678E-14 2.70290263E-02 9.59284154E-01 -2.41962757E+00 1.19733717E-02 -4.09264611E-13 -4.88532113E-02 1.35805165E-01 2.81917786E-12 3.08023998E+00 -1.21660744E-02 6.55448971E-01 -1.51864912E+00 -9.45941667E-02 3.92393936E-13 1.82475682E-01 5.88598774E-01 -1.46257787E-12 -5.88321344E-01 Total SCF Density R N= 820 2.00865085E+00 2.31767904E-02 3.37127319E-01 4.70411334E-03 2.02623371E-01 1.51459580E-01 -1.19550160E-03 -8.67141559E-03 -6.17266927E-03 1.99184051E+00 1.89963298E-14 4.04241676E-14 -5.81058823E-14 2.42365230E-15 1.99138867E+00 -4.70615320E-03 -2.48700950E-02 9.35240373E-03 -1.43895742E-03 3.94045853E-15 2.00108593E+00 1.73871267E-03 2.97557014E-02 2.29772335E-02 3.23797094E-02 -1.03892858E-14 4.27412003E-03 8.76367016E-03 -2.06087387E-15 9.05545835E-15 -6.70582403E-14 -9.39737832E-15 3.45639656E-02 -3.67612369E-14 -8.74884345E-15 8.19647978E-04 -1.13490544E-02 -7.21207916E-02 -7.24781321E-02 5.22797775E-03 -3.28364222E-14 -2.04190050E-04 -2.27582187E-02 2.32136207E-14 7.82063495E-02 3.61442460E-05 1.66146079E-03 1.74196950E-03 -1.21847900E-02 3.10971087E-15 -2.74073319E-04 -1.01274999E-04 2.58645625E-15 -3.79412764E-04 3.90974332E-04 -8.06185603E-15 -2.28667886E-14 1.24109402E-13 -1.32627321E-15 -1.20719407E-02 8.37187222E-14 1.86533718E-14 -1.68655312E-04 -5.01279757E-15 -1.57176733E-15 3.82128733E-04 9.74918524E-04 -1.73038844E-02 -9.79776616E-03 1.05674241E-03 6.42380540E-14 -8.49506977E-03 -4.66169250E-03 -1.01570953E-15 1.19297653E-02 2.07965423E-04 -2.46577573E-14 3.53540681E-03 -4.43842926E-03 -1.28350473E-01 -1.36006764E-01 -5.66074034E-03 -5.31272202E-14 8.22162723E-03 2.00320128E-02 6.91543808E-13 -8.34376912E-02 -1.96590235E-03 -1.63595571E-12 -3.23069240E-02 1.45290021E+00 2.32120132E-03 6.37407954E-03 -1.47361518E-02 -1.88656495E-03 1.79011244E-14 -9.32926578E-03 -1.80861823E-02 -1.95329498E-13 3.20277262E-02 -1.61315732E-02 3.02173856E-13 4.23671312E-03 -2.52233416E-02 1.49715243E+00 4.63500308E-14 7.26543844E-14 -1.53442559E-12 5.48426130E-15 -6.58066298E-03 -9.89369881E-15 2.05250666E-14 4.76755076E-03 -1.32932784E-12 -2.94518357E-13 -1.81183248E-02 2.26910571E-12 -7.39868037E-14 2.56924417E-14 1.47349220E+00 6.24029839E-04 9.97506202E-04 3.20568798E-03 4.31800718E-04 -1.32846548E-15 6.97518672E-04 -6.78036649E-05 8.31463622E-15 8.16312516E-05 5.53835112E-04 1.75503257E-14 -2.61413760E-04 1.40606599E-03 1.08929068E-03 -2.66314225E-15 1.53744348E+00 -5.05103661E-15 -3.46906857E-15 1.78147009E-14 -1.79268662E-15 4.18413794E-04 2.41903432E-15 1.56820169E-14 -5.08800589E-04 -1.77816925E-14 -1.62775863E-14 3.33142371E-04 1.11357787E-14 3.40700865E-15 -3.80664298E-16 1.06335218E-03 -4.37252972E-17 1.53750289E+00 -3.11987174E-03 -4.11477777E-02 -4.55136945E-02 -1.78826359E-03 -1.85932126E-14 -7.91698647E-04 6.39212583E-03 2.28067175E-13 -2.65751563E-02 -8.05777931E-04 -5.35594612E-13 -1.09574641E-02 4.79122430E-01 -5.94869026E-03 -1.38046266E-13 7.41243102E-04 -6.10381536E-16 1.59047255E-01 8.14667811E-04 6.57201663E-03 -2.12566718E-03 3.38020969E-04 5.28231395E-15 -2.60420974E-03 -4.98060073E-03 -6.38071390E-14 8.02680020E-03 -5.33809674E-03 9.98138692E-14 7.23762170E-04 -3.64036502E-03 4.92207976E-01 2.39536567E-15 2.01914889E-03 -1.40855680E-16 -5.12552807E-04 1.62007321E-01 1.23832174E-14 2.56209816E-14 -5.03923951E-13 3.12378868E-16 -6.33255268E-04 4.83549683E-16 7.82262890E-15 1.54774007E-03 -4.39353402E-13 -9.71892884E-14 -6.04917100E-03 7.46554791E-13 -3.51574550E-14 7.07010855E-15 4.89981535E-01 1.07006071E-15 1.79112280E-03 -4.89627908E-14 4.84614089E-16 1.62967816E-01 3.67890187E-04 -6.11669448E-04 5.15274600E-04 2.71310950E-04 -5.75551130E-16 3.22320605E-04 -4.02525871E-05 1.89961493E-15 1.97587505E-04 1.79186778E-04 7.40316533E-15 -2.89781971E-05 1.95606403E-04 9.25724592E-04 -7.95488906E-17 5.01530807E-01 -1.35457851E-17 1.12187376E-04 8.31741149E-04 6.11059592E-16 1.63633394E-01 -2.41921859E-15 -1.61068351E-15 5.51256057E-15 -1.49931125E-16 2.13846982E-04 -9.04303835E-17 4.86637975E-15 -1.17134114E-04 -5.07920019E-15 -5.11793379E-15 1.17924285E-04 3.35801128E-15 2.38400219E-16 -1.70944904E-16 9.57658722E-04 -2.10891958E-16 5.01552481E-01 -4.44482072E-16 -7.83583946E-17 7.76960575E-04 -6.60689255E-17 1.63638017E-01 1.02225242E-02 -3.55566375E-02 2.27979971E-02 -2.18442265E-03 6.81958093E-15 2.25872810E-02 3.85169178E-03 -7.20582471E-14 -3.46373688E-02 1.13652620E-03 9.09791459E-14 3.16160570E-03 -5.03080867E-03 -3.66224835E-03 -2.36139618E-14 -8.94206783E-05 4.55289359E-16 -7.98121977E-03 -1.23591106E-03 -9.92551492E-15 2.15896389E-04 6.31986774E-16 2.09298779E+00 -2.11708920E-02 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-3.99177633E-14 -1.01258268E-03 4.60387687E-16 -8.19803808E-03 3.50793143E-03 -9.31581556E-15 3.12138845E-05 -2.67624731E-16 -1.57549303E-02 3.69632502E-02 6.55556248E-02 -7.86512706E-02 1.35672037E-14 1.15069818E-02 -3.61967782E-02 -3.84186210E-14 3.46364192E-02 2.87294764E-03 -8.19089828E-03 -1.37816278E-02 7.28540961E-02 5.21758999E-15 6.02941877E-14 -7.48094414E-13 -2.72783022E-15 -2.17470920E-04 7.51908915E-15 5.34326099E-14 1.20177988E-03 -8.18365633E-13 -1.99846927E-13 -3.04391951E-04 1.23773383E-12 -2.02266176E-14 4.81808748E-16 -7.59763224E-04 6.16079597E-16 -3.54323055E-04 -7.58264575E-14 -2.75653326E-15 -1.11864795E-03 2.95879850E-16 4.64471775E-05 -9.85346180E-15 -5.20312681E-14 2.60522394E-13 -2.16613360E-14 3.28633184E-03 7.75028232E-15 3.12648447E-14 8.82979791E-06 -6.31224663E-13 2.94037688E-15 -4.29297321E-14 1.57495353E-13 1.46986805E-14 -2.79843685E-03 2.64889550E-03 4.61672011E-02 3.68315547E-02 -2.30145483E-03 1.29228807E-14 5.95357405E-03 9.22127049E-03 -2.26777751E-13 -3.20764836E-02 7.08942648E-04 7.54393741E-13 -5.31486836E-03 1.40669895E-02 -5.36365352E-03 1.81012222E-14 4.21757715E-04 2.04956241E-16 4.25986844E-03 1.25493229E-04 2.38436356E-14 -8.29199390E-05 3.58171541E-16 7.55067727E-03 -1.68035164E-02 -3.17504652E-02 2.73195878E-02 2.52196676E-14 8.04943975E-04 1.41541560E-02 -1.54907047E-13 -1.50670512E-02 -1.59817854E-03 4.66382102E-03 8.27313992E-03 -2.94810742E-02 -1.70001670E-14 8.84640674E-03 -3.82002016E-03 -7.22802749E-02 -5.58032849E-02 3.49342119E-03 6.95499441E-15 -7.00432779E-03 -1.25531010E-02 1.51811986E-14 4.03426836E-02 -6.98064040E-04 -3.44097413E-14 7.28302484E-03 -1.54411063E-02 1.31048548E-02 2.03580962E-13 -5.37381018E-04 5.73436409E-16 -5.00868738E-03 2.39238896E-03 6.65262129E-14 6.22067898E-05 3.76539387E-17 -1.09781226E-02 2.63398587E-02 4.33599878E-02 -5.33059550E-02 -4.47643562E-14 9.60447937E-03 -2.31306961E-02 3.80237534E-15 2.29086859E-02 1.86170952E-03 -4.85347000E-03 -1.04005448E-02 3.84170269E-02 -1.21847369E-13 -1.47348080E-02 2.33523762E-02 4.84374770E-15 2.29533953E-14 -3.42192799E-13 2.08390153E-15 -8.94156540E-05 1.65160898E-15 2.08470434E-14 7.56595718E-04 -3.65440658E-13 -8.78782545E-14 -1.66769940E-04 5.60852701E-13 -1.42472533E-14 1.10551684E-14 -6.04493566E-04 -2.41312960E-15 -9.31369288E-05 -3.56787443E-14 2.04335592E-15 -7.45814100E-04 -7.09198528E-16 8.17381437E-05 2.13519520E-15 -3.99741109E-14 1.06946199E-13 -1.74031241E-14 1.52564684E-04 5.87148922E-15 1.55208378E-14 -2.79143158E-04 -2.80721078E-13 -3.68047426E-15 -8.69161265E-15 8.53477906E-14 1.20201185E-14 -2.72627619E-03 1.42635628E-14 -5.42718856E-14 -1.67377070E-03 2.25638441E-03 4.15333313E-02 3.23227620E-02 -2.10899600E-03 1.17689546E-14 4.75026373E-03 7.70362686E-03 -7.25472746E-14 -2.52178398E-02 4.25182425E-04 2.30652601E-13 -4.44820415E-03 1.04988499E-02 -6.34141379E-03 8.91270648E-15 4.19365771E-04 1.17518164E-15 3.23744615E-03 -7.16840105E-04 8.39646337E-15 -3.74318283E-05 4.44276799E-16 6.62392720E-03 -1.55032571E-02 -2.67758057E-02 3.06599189E-02 3.39169237E-15 -3.27470274E-03 1.31316978E-02 -4.62703399E-14 -1.35150959E-02 -8.34483547E-04 2.55974606E-03 5.40153468E-03 -2.25338505E-02 -1.21740698E-14 5.54290498E-03 -1.31487211E-02 9.76858040E-16 5.92834703E-03 Cartesian Gradient R N= 9 -1.38716866E-05 4.68450856E-13 -4.33559784E-05 6.81872612E-05 -5.67832281E-13 1.00534654E-04 -5.43155746E-05 7.40201031E-14 -5.71786761E-05 Cartesian Force Constants R N= 45 4.15615828E-03 -1.00650753E-07 -2.52978301E-04 4.06497097E-03 -2.32498461E-07 7.61962586E-02 -3.81383647E-03 -6.88575243E-07 4.59061433E-03 3.72463085E-01 -1.11746496E-07 2.59775204E-04 -2.64638230E-07 3.16250867E-07 -3.29654321E-04 7.85212570E-03 1.84194507E-07 -5.52481814E-02 4.27176068E-01 1.42112660E-06 5.97366972E-01 -3.42321832E-04 7.89214416E-07 -8.65558531E-03 -3.68649249E-01 -2.04487913E-07 -4.35028194E-01 3.68991571E-01 2.12392813E-07 -6.79690627E-06 4.97133605E-07 3.72345731E-07 6.98791139E-05 -1.60530684E-06 -5.84743422E-07 -6.30822053E-05 -1.19170967E-02 4.83040883E-08 -2.09480772E-02 -4.31766683E-01 -1.15648788E-06 -5.42118791E-01 4.43683779E-01 1.10817260E-06 5.63066868E-01 Dipole Moment R N= 3 -3.19881970E-01 -4.32870637E-13 -3.08108250E-01 Dipole Derivatives R N= 27 1.22339813E-01 -2.60251382E-05 -2.51817671E-01 -8.57531599E-05 -2.02444051E-02 -5.75698925E-05 -1.28283395E-01 -6.05120773E-05 -2.45141860E-01 1.20393097E-01 -1.16257478E-04 2.34780114E+00 -4.79815043E-05 2.43529354E-01 2.34108141E-06 5.24594706E-01 1.17273891E-04 2.33400612E+00 -2.42732921E-01 1.42281190E-04 -2.09598348E+00 1.33735052E-04 -2.23284948E-01 5.52276193E-05 -3.96311310E-01 -5.67621599E-05 -2.08886426E+00 Polarizability R N= 6 4.47251640E+01 1.94773041E-02 4.47271461E+01 9.26801890E+00 1.10992608E-02 1.08149162E+02 Polarizability Derivatives R N= 54 -6.13094912E+00 5.98779895E-09 -3.87820313E+00 -1.94794877E+01 1.78863846E-09 -5.48854619E+00 -4.06447331E-09 -2.54123235E+00 -2.46164552E-08 7.17773509E-09 -1.41361607E+01 7.69575404E-09 -8.31356636E+00 5.49283286E-10 -5.95938728E+00 -2.18743793E+00 1.99318504E-08 -9.60954051E+00 2.12998426E+01 -4.56791520E-08 2.53070165E+01 2.04782332E+01 -1.83093229E-08 -1.36912084E+01 8.89899781E-09 2.69340794E+00 3.96833471E-08 -1.02976837E-08 7.74374333E+00 -1.54950150E-08 2.34309589E+01 -2.26488934E-08 2.16261254E+01 -2.62120490E+00 -8.99404607E-08 -4.03457223E+01 -1.51688935E+01 3.96608486E-08 -2.14288134E+01 -9.98745483E-01 1.65056463E-08 1.91797546E+01 -4.80426392E-09 -1.52175594E-01 -1.50530634E-08 3.17536664E-09 6.39241737E+00 7.81995839E-09 -1.51173926E+01 2.21362460E-08 -1.56667381E+01 4.80864284E+00 6.99658348E-08 4.99552628E+01 HyperPolarizability R N= 10 -2.95092789E+02 -1.43209053E-06 -1.15568420E+02 -3.04702858E-06 -7.39799068E+02 2.94770954E-06 -6.82374804E+02 -3.23821291E+02 2.12208105E-06 -1.31630026E+01 Anisotropic Hyperfine tensors R N= 18 7.98951579E-02 -2.21579155E-13 5.22809335E-02 1.05946702E-01 4.57346556E-13 -1.32176091E-01 2.48239042E-01 -4.70387156E-14 -1.02811532E-01 -4.64113730E-02 2.50458887E-15 -1.45427510E-01 4.18844696E-01 9.86474343E-14 -2.70866993E-01 -2.56759892E-01 -1.61242332E-13 -1.47977702E-01 Isotropic Hyperfine splittings R N= 3 5.89746334E-05 1.74427192E-01 3.17768718E-02 QEq coupling tensors R N= 18 1.90606999E-01 1.94154851E-13 3.06774414E-02 -1.33725553E-01 -4.05845613E-13 -2.21284440E-01 1.71113783E-01 3.97724252E-14 -4.02567374E-01 3.25272080E-01 2.21833255E-14 2.31453591E-01 1.73175190E-01 -1.05404877E-13 -3.12182636E-01 -1.33407253E-01 1.45200779E-13 1.39007446E-01 Mulliken Charges R N= 3 7.76395176E-02 8.75281213E-03 -8.63923297E-02 Optimization MaxStp I 2 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= 2 -3.09419863E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 Opt point 1 Gradient at each geome R N= 9 -1.38716866E-05 4.68450856E-13 -4.33559784E-05 6.81872612E-05 -5.67832281E-13 1.00534654E-04 -5.43155746E-05 7.40201031E-14 -5.71786761E-05 Optimization Number of geometries I N= 1 1