Cu1CONBOm6 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I -6 Multiplicity I 2 Number of electrons I 39 Number of alpha electrons I 20 Number of beta electrons I 19 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 19 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 2.277899548394363E+00 SCF Energy R -3.075609002414627E+02 Total Energy R -3.075609002414627E+02 S**2 R 7.589953177008368E-01 S**2 after annihilation R 7.500368769496105E-01 RMS Force R 2.498715029545603E-05 RMS Density R 2.642258683715828E-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 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.70291877E+00 1.52393591E-33 5.52944370E+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 3.87223782E+00 1.78278980E+00 0.00000000E+00 5.34918219E+00 ONIOM Charges I N= 16 -6 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 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 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 Alpha Orbital Energies R N= 40 -1.82010956E+01 -9.43160564E+00 -3.49662904E+00 -2.01483406E+00 -2.01254157E+00 -2.01098443E+00 -2.91070722E-01 4.61081674E-02 3.50223187E-01 3.60286279E-01 4.05266154E-01 4.78836281E-01 5.09716198E-01 5.09774201E-01 5.14207577E-01 5.43800144E-01 5.59064445E-01 5.71436924E-01 5.85912670E-01 6.16834128E-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 1.00000000E+03 1.00000000E+03 Beta Orbital Energies R N= 40 -1.81965245E+01 -9.42404801E+00 -3.49653140E+00 -2.01544752E+00 -2.01290008E+00 -2.01038283E+00 -1.95549430E-01 3.86883573E-02 2.75938298E-01 3.09087334E-01 3.65980870E-01 5.08116871E-01 5.10696776E-01 5.10751583E-01 5.53694937E-01 5.74629433E-01 5.77212828E-01 5.80808797E-01 5.97553306E-01 7.54821256E-01 7.78361369E-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 1.00000000E+03 Alpha MO coefficients R N= 1600 -1.81102022E-03 -1.84312901E-03 -3.00053558E-04 2.15822370E-04 -8.40940588E-17 -5.87185704E-04 -4.02222532E-04 3.20001896E-16 -5.48307037E-04 1.67516266E-03 -6.09595177E-17 2.22686124E-03 -2.87408445E-04 6.32804909E-04 -1.20295838E-16 5.76760241E-05 -1.13406323E-17 -1.01484514E-04 2.23444717E-04 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2.38640860E-03 6.53821674E-02 -1.75430884E-16 -2.57581983E-01 -2.68772364E-02 -2.41662209E-17 7.81196954E-02 1.71451740E-02 1.36247586E-02 6.51860162E-17 5.67082360E-01 3.43448270E-16 -7.31460006E-02 -2.64534675E-02 -1.47073517E-16 -1.00181750E+00 -6.12983062E-16 -3.77938274E-03 -7.42467028E-02 2.57370108E-01 9.71106421E-03 -1.94515454E-16 -1.28466642E-02 -3.60080901E-02 2.61380141E-16 -2.16650839E-01 -3.62003687E-04 -2.32654880E-02 6.70624164E-02 -4.26115123E-03 -2.91321874E-16 -2.08439711E-04 -1.02085503E-02 3.28710909E-16 2.54945753E-02 3.01721097E-16 7.61684936E-16 -7.78062245E-16 -2.09873785E-17 4.50132233E-03 2.70737386E-17 2.76715985E-16 9.35962922E-02 -2.91498524E-16 -1.29349181E-17 6.17613519E-02 6.15733570E-17 -5.55094766E-17 -1.92144102E-18 -5.71209679E-01 8.11090282E-18 -7.38435975E-04 1.20737537E-16 6.90058148E-17 1.07723973E+00 -3.82709357E-18 4.13993723E-03 -9.56417830E-18 2.11919845E-16 1.38885140E-16 1.41426214E-16 -1.52060574E-02 3.65644491E-16 -5.21397683E-16 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-2.02001663E-02 -4.42461212E-17 1.69808168E-02 2.98632421E-16 1.23149202E+00 5.89987059E-02 1.04028643E-16 -3.03375775E-02 -5.24164539E-16 3.11761346E-02 9.23658571E-02 -1.12916949E+00 -5.80706019E-03 -2.95716603E-17 3.10629116E-01 5.52307973E-02 -1.26585157E-16 3.01206030E-01 1.26236296E-03 -5.78903961E-02 1.22462219E-01 3.40302458E-02 -3.43389064E-17 3.03831169E-02 -7.17018790E-02 1.13803807E-16 -1.50029056E-01 -1.15991002E+00 -2.08687312E+00 4.29868429E-01 -9.03677990E-02 1.97930616E-17 1.64846880E-02 6.39126880E-01 -3.74334710E-16 -2.13737129E+00 -1.85203235E-01 -8.45429988E-18 7.13864117E-01 8.05752311E-03 1.16486589E-01 -1.00651440E-16 -6.12342822E-02 2.25733420E-16 -3.23878964E-01 -1.79868488E-01 9.72425077E-17 1.16165047E-01 -4.15088142E-16 -1.93858715E-02 -6.07371852E-01 1.87520357E+00 7.64215147E-02 -3.13798888E-16 -1.06889786E-02 -5.93791302E-01 6.69355743E-16 -2.00651510E+00 -5.18600239E-03 -2.61992464E-01 8.50781985E-01 -1.76603308E-02 -2.68067953E-17 -5.99770034E-02 -1.22845016E-01 -1.49901304E-16 2.89952003E-01 9.16223314E-02 1.21846236E-01 -6.91055560E-02 -2.93306435E-02 2.42059575E-18 -5.00607025E-03 2.35994644E-02 -4.06851572E-17 3.32496072E-02 -9.93586532E-02 -4.94067166E-17 -1.37651031E-01 -1.65376322E-02 -4.53904355E-02 5.40016150E-17 1.35932610E-04 3.36627943E-17 -5.83947200E-03 -1.60274563E-02 -1.00997312E-16 4.79980846E-05 -6.25286253E-17 5.74776459E-03 3.24846515E-01 1.88298554E+00 4.29622534E-01 -2.90507527E-16 4.37776721E-01 7.40325327E-01 2.84409867E-16 6.68516335E-01 -4.16828358E-02 1.61848640E+00 -3.38805093E+00 9.47099604E-02 -6.57189374E-17 -3.34092571E-01 6.55238645E-01 8.69984521E-17 1.46036417E+00 Total SCF Density R N= 820 2.01143266E+00 2.27265272E-02 2.63940161E-01 1.57444559E-02 2.40497343E-01 3.38616673E-01 -9.86921595E-04 -1.26637548E-02 -6.56218221E-03 1.99222247E+00 -3.59899297E-16 -7.07942099E-16 9.60091463E-16 2.26649719E-16 1.99126808E+00 -5.88830622E-03 -3.83385733E-02 -9.95942320E-03 -1.28926253E-04 1.50845762E-17 1.99831654E+00 7.64373411E-04 4.53028460E-02 6.84739709E-02 2.68781628E-02 -1.86322743E-15 2.68841406E-03 2.11259994E-01 2.33726649E-16 1.81820472E-15 9.41915215E-16 -3.22235225E-17 3.25287434E-02 2.86876175E-17 -9.71919432E-16 1.80467797E-01 2.80866677E-02 1.41990908E-01 3.16320495E-01 4.21345213E-03 3.58838117E-16 3.99548921E-03 -1.02511455E-02 -5.79973088E-16 5.60541729E-01 -3.77023157E-03 -5.44500197E-02 -1.79897195E-01 5.78268953E-03 5.01741697E-16 -1.28282722E-02 -7.48654749E-01 2.60588227E-15 -1.39015764E-02 2.78121734E+00 -2.81093225E-18 -1.88485967E-15 8.01742008E-16 -3.21055894E-16 -3.02365912E-03 1.63005789E-16 3.06410273E-15 -6.96495227E-01 1.77493881E-15 -4.15465216E-15 2.69656898E+00 -7.80148171E-02 -2.53496787E-01 -7.05623209E-01 -1.12029902E-02 -3.05204636E-16 3.84690583E-03 2.26284341E-02 1.51788510E-15 -1.27344822E+00 -6.41735271E-03 -4.45624201E-15 3.06531839E+00 1.11470995E-03 -1.30066378E-01 -2.11513920E-01 -3.73390553E-03 2.76361816E-16 3.65913332E-03 1.85207000E-02 -1.48804304E-15 -7.89407268E-02 -4.24731338E-02 -1.88807122E-16 -5.76673864E-02 1.45436239E+00 1.64313956E-03 -3.78586980E-02 -5.38206521E-02 -1.15734779E-03 -9.12198854E-17 -5.69572039E-03 -2.07115062E-02 -6.60077396E-16 1.60585248E-02 -1.77280584E-02 -1.71586642E-16 -1.73394178E-02 -3.14159416E-02 1.50383901E+00 -8.07426026E-17 2.58509085E-18 5.74517930E-16 7.03102495E-17 -6.92880383E-03 -3.31922069E-16 -5.17437217E-16 1.44568166E-02 1.71870616E-15 -1.18652978E-15 -5.76145726E-02 -1.54428757E-15 3.59647395E-16 2.23010068E-16 1.48026764E+00 2.48038953E-04 -1.60971799E-03 1.04602858E-03 1.72654852E-04 2.37724120E-17 -9.06206629E-05 -2.74982881E-03 3.36596010E-15 2.87188989E-03 1.13322731E-03 -2.41203240E-15 -1.28102727E-03 -1.19478005E-03 -1.98613325E-03 -3.73583638E-16 1.54012721E+00 -1.41599153E-16 1.11727852E-16 3.81260642E-17 1.59753976E-16 -2.84850653E-04 -1.38548974E-16 -8.79833759E-16 -6.19104999E-04 1.94430170E-16 1.84182157E-17 -2.13638561E-03 -1.51469628E-16 4.59615924E-16 -5.13343774E-16 -4.02587157E-03 8.06984632E-17 1.53999133E+00 9.57876532E-04 -3.03872130E-02 -4.73670564E-02 -1.77309501E-03 1.31762831E-16 -1.52669938E-03 8.54110718E-03 -5.45027505E-16 8.07670770E-03 -2.25574382E-02 2.17068196E-16 -9.66648683E-02 4.73163491E-01 -8.52821051E-03 2.00066798E-16 -2.35121482E-04 1.55516770E-16 1.56870628E-01 4.54239104E-04 -7.21437383E-03 -1.34621492E-02 1.13222612E-03 2.51875815E-16 -2.01046483E-03 -7.26408194E-03 -1.85793469E-16 7.59845903E-03 8.71662304E-04 -3.85671466E-18 -1.30030208E-02 -7.01523680E-03 4.88968197E-01 4.53924235E-17 4.56622216E-04 -1.52653482E-16 -1.37798921E-03 1.59260119E-01 2.72467760E-16 -3.14625776E-16 2.79723811E-16 1.10767712E-16 -2.39173366E-05 3.88473584E-16 -4.00296089E-16 2.36722131E-03 1.34953765E-15 1.12809131E-16 -9.60332175E-03 -2.29614230E-15 -6.42157336E-16 -1.38648124E-17 4.86849217E-01 -3.61869797E-16 1.49275148E-05 -1.56573220E-16 -2.30730421E-17 1.60179576E-01 3.21411956E-04 -1.18980172E-03 -1.86518676E-04 5.46833669E-04 -9.26185499E-16 4.06985457E-05 -9.56992996E-04 1.04560427E-15 6.86222198E-04 5.92310429E-04 -6.81350698E-16 -3.80805734E-04 -1.83231602E-04 -2.49180917E-04 -1.75790395E-16 4.99710715E-01 3.57259302E-17 -4.90224628E-05 2.69384796E-04 -1.33638526E-16 1.62149732E-01 2.55541566E-16 -7.51569119E-18 -5.26607124E-17 -2.72526319E-17 3.89607957E-04 2.07929426E-16 -4.05940867E-16 -2.45180843E-04 1.32255890E-16 4.14981112E-16 -4.37074058E-04 -2.11942606E-16 3.04197638E-16 -4.42775093E-16 -5.56675702E-04 -1.95911593E-16 4.99682754E-01 1.06325136E-16 -1.39821599E-16 2.45147997E-04 -6.18488101E-17 1.62142616E-01 8.49832817E-03 -3.87719716E-02 1.07330711E-02 -6.75728320E-04 -2.54586251E-16 1.92731840E-02 5.42574568E-03 3.71735089E-16 -2.57292498E-02 -1.85124078E-02 -1.79287643E-16 -2.54217255E-04 -7.23177908E-03 -7.74241795E-03 -2.00611529E-16 -6.18581766E-04 1.39542786E-16 -8.20648680E-03 -3.84339413E-03 5.22350666E-16 6.18371700E-06 -9.91577422E-17 2.09082591E+00 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1.57671955E-03 -6.33679632E-16 -4.69864806E-03 8.08137158E-03 1.15976658E-15 6.99439747E-04 -1.40917747E-16 -1.47517788E-02 3.13649215E-02 9.02945125E-02 -1.27237042E-01 -1.44465278E-15 6.10116015E-02 -6.67948431E-02 -1.18709382E-15 7.52511299E-02 -7.85031250E-05 -2.90889837E-04 2.71078120E-04 -5.92925018E-05 8.23971515E-17 1.07545459E-04 3.13277232E-04 3.48894600E-16 -6.76426507E-04 -1.91131707E-04 5.01517663E-18 3.06345286E-04 1.40821022E-04 2.40610564E-04 -7.18176780E-16 2.28969504E-05 -1.40023781E-17 -1.37097076E-04 1.32871753E-04 1.36421488E-15 4.62949412E-05 -3.27328450E-17 -2.18030953E-04 7.71054268E-04 1.32049590E-03 -1.01301393E-03 -7.40656127E-18 1.29972273E-03 7.12542253E-04 -8.66931169E-16 4.29312512E-04 3.41018631E-04 2.36222009E-04 -3.11095605E-04 -1.64944131E-03 2.81520922E-04 -6.29042114E-16 -4.39352055E-04 -1.31527190E-03 -4.27682381E-18 2.76918841E-03 8.75624419E-04 1.28791244E-16 -2.07758649E-03 -6.51264839E-04 3.70501727E-04 1.38357217E-16 4.95523545E-05 1.60091089E-17 3.11162803E-04 -8.37512105E-05 -2.58594719E-17 -8.59331685E-05 5.07183757E-17 -2.11214205E-04 -3.11834880E-04 -5.52211976E-04 7.37703709E-04 -1.40583342E-16 -2.30434075E-03 -2.55965565E-03 -5.20152954E-17 1.15228829E-04 -1.29153014E-03 4.72722435E-03 2.19356384E-04 1.27537665E-02 8.30346108E-03 -8.93610650E-04 4.50395256E-16 4.15096974E-04 3.40060132E-03 9.34831991E-17 -6.80340033E-03 -4.67374245E-03 -4.97772359E-16 1.45696975E-02 1.49906613E-03 -8.13656837E-03 -6.95969826E-17 -6.52477384E-04 2.69236083E-16 8.40078383E-04 -2.67879748E-03 -2.31399778E-16 -3.62489617E-04 1.69612041E-16 4.33810225E-03 -1.12264344E-02 -1.79585968E-02 1.90913885E-02 -3.82369021E-17 -1.27189231E-02 6.86366458E-03 9.36031830E-17 -1.00192424E-02 -9.44181677E-04 2.52152412E-03 5.17227716E-03 1.41090635E-03 -9.34301666E-02 -5.55134594E-02 9.59841744E-03 -1.14762714E-16 -3.21370972E-03 -3.56345612E-02 -1.00243247E-15 7.59242415E-02 3.33665765E-02 8.65601243E-16 -1.44959268E-01 -2.02904540E-02 3.10643996E-02 5.25012506E-16 1.31785806E-03 1.16560096E-16 -4.84816163E-03 7.22467476E-03 2.05907069E-16 6.68940949E-04 2.08295720E-16 -1.79795031E-02 3.57997927E-02 1.02799625E-01 -1.45689961E-01 -8.13608461E-16 6.67915652E-02 -8.42147399E-02 -1.02298222E-15 9.03861772E-02 3.89819706E-04 -7.85339146E-04 -1.03531461E-02 1.17112813E-01 5.88732020E-16 -2.09340857E-16 -1.01793833E-16 2.55707556E-17 1.27459063E-05 8.06144475E-16 1.10324608E-15 2.02063097E-03 9.37974410E-16 -2.12235171E-15 -9.37540401E-03 -2.63443891E-15 -7.20447041E-16 4.19181748E-16 -3.56753673E-03 8.64699735E-16 -7.27657161E-04 -2.37765785E-16 1.67824507E-16 -1.56289021E-03 3.13622181E-16 -9.64887755E-05 3.70837778E-16 -2.11782093E-16 3.21127216E-16 -2.70024816E-16 4.21708690E-03 9.18584569E-17 5.59628991E-17 -8.40370757E-04 6.59432374E-16 -5.50178915E-16 3.10911124E-16 2.64794632E-16 4.34233375E-17 -1.02889239E-03 -7.16201137E-04 4.65585079E-02 2.67460802E-02 -4.99202707E-03 -7.92891626E-16 1.94942966E-03 1.89540377E-02 5.98384352E-16 -3.84175703E-02 -1.13130651E-02 -1.56319256E-15 6.53969588E-02 1.33702129E-02 -9.77056483E-03 -6.52205956E-16 -2.10923483E-04 -1.39112863E-16 3.07890038E-03 -1.26634696E-03 -1.45591530E-16 -1.82624353E-04 1.48252969E-16 8.55598192E-03 -1.74366088E-02 -5.26793685E-02 6.20197928E-02 7.97883843E-16 -2.97655170E-02 4.02475784E-02 9.03390260E-16 -4.64852464E-02 -7.88384304E-04 1.85708760E-03 9.49783780E-03 -5.67952586E-02 2.45485542E-16 2.39388811E-02 1.46989503E-03 -7.88163791E-02 -4.78146563E-02 8.10579068E-03 -9.48984103E-16 -2.54318801E-03 -3.10361218E-02 -9.50820268E-16 6.53233172E-02 3.06228547E-02 1.56199660E-15 -1.26128181E-01 -1.54374775E-02 2.91955792E-02 6.01703984E-16 1.49492851E-03 1.91165695E-17 -3.14462041E-03 7.00516003E-03 4.17096965E-16 6.50112746E-04 7.13591679E-17 -1.58462015E-02 3.32390920E-02 8.62214897E-02 -1.25303793E-01 -1.10924936E-15 6.17503235E-02 -6.81040044E-02 -9.52638529E-16 7.54796192E-02 1.00788060E-03 -1.64340628E-03 -1.21305441E-02 7.80924527E-02 5.67597496E-17 -3.80162115E-02 6.11227262E-02 3.58713390E-17 -2.86469188E-16 -2.74061595E-16 -3.24844531E-16 9.28629333E-05 -7.51597425E-16 6.58642568E-16 1.52556951E-03 9.00640884E-16 -1.28255917E-15 -7.40417814E-03 -2.22659500E-15 -5.08994103E-16 -3.72508131E-17 -2.43341847E-03 5.99783116E-16 -4.11574766E-04 -1.55512391E-16 -2.64236779E-18 -1.08803907E-03 2.09533685E-16 -6.55565731E-05 -3.47552363E-16 2.52168695E-16 8.02197837E-16 -6.51461433E-16 -5.83512971E-04 1.01771347E-16 -2.71886668E-16 -1.19964818E-03 6.39666355E-16 1.01470674E-15 -1.50856093E-16 -2.16242793E-16 4.20678078E-16 -3.17745465E-03 -2.30909115E-16 3.32971557E-16 -2.53467403E-03 -6.50473269E-04 4.05691850E-02 2.29775077E-02 -4.35408837E-03 6.76587140E-17 1.36261295E-03 1.55121279E-02 5.21339578E-16 -3.24899070E-02 -9.22625342E-03 -6.13803306E-16 5.88406908E-02 1.06481813E-02 -1.00565260E-02 -6.07800817E-16 -2.89903078E-04 -5.37299095E-17 2.41895498E-03 -1.64133401E-03 -2.19816224E-16 -1.73162696E-04 4.23872554E-17 7.41590124E-03 -1.53062135E-02 -4.47826787E-02 6.34315385E-02 3.83795385E-16 -3.03810560E-02 3.46537474E-02 5.16682243E-16 -4.00569939E-02 5.67420333E-05 5.25236534E-05 5.16254866E-03 -4.23575185E-02 -1.49542472E-16 1.52287876E-02 -3.19719024E-02 -3.10932808E-16 1.31788119E-02 Cartesian Gradient R N= 9 3.79916638E-06 -1.27652745E-16 -3.77235131E-05 -3.11373859E-06 1.91698828E-16 -2.27316631E-05 -6.85427803E-07 -6.40460835E-17 6.04551762E-05 Dipole Moment R N= 3 7.25670918E-01 -1.28309486E-14 1.67081819E+00 Anisotropic Hyperfine tensors R N= 18 8.76608174E-02 8.64538865E-15 -2.40813129E-02 1.05189302E-01 3.35822851E-15 -6.35795045E-02 4.62707066E-01 3.74039301E-15 -2.87751726E-01 -3.39634105E-01 -3.54498949E-15 -1.74955340E-01 6.43460109E-01 -2.71223399E-16 -4.50847917E-01 -4.94235904E-01 -1.52601812E-16 -1.92612191E-01 Isotropic Hyperfine splittings R N= 3 1.93649898E-05 1.75966690E-01 4.37683183E-02 QEq coupling tensors R N= 18 2.08670490E-01 -3.15521588E-16 -1.55961998E-02 -7.17941926E-02 -4.11443561E-15 -1.93074291E-01 3.67947613E-01 1.78595171E-16 -5.98538207E-01 7.80807255E-02 -5.75811976E-16 2.30590594E-01 4.10209127E-01 -2.93411494E-16 -3.51774754E-01 -6.60362850E-01 -1.70084656E-17 -5.84343730E-02 Mulliken Charges R N= 3 -5.70147476E+00 6.28509204E-02 -3.61376164E-01 NPA Charges R N= 3 -5.38639172E+00 6.47622853E-02 -6.78370562E-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= 12 6.01347002-154 6.01347002-154 -3.07559694E+02 0.00000000E+00 -3.07560825E+02 0.00000000E+00 -3.07560890E+02 0.00000000E+00 -3.07560899E+02 0.00000000E+00 -3.07560900E+02 0.00000000E+00 Opt point 1 Geometries 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 -3.04070443E-02 0.00000000E+00 -2.12443825E-02 4.38772263E-02 0.00000000E+00 3.83864439E+00 1.76931962E+00 0.00000000E+00 5.40402001E+00 -9.91427149E-02 0.00000000E+00 -5.23227996E-02 1.60034499E-01 0.00000000E+00 3.76091901E+00 1.72189802E+00 0.00000000E+00 5.51282380E+00 -1.13388386E-01 -1.81801304E-33 -5.34209330E-02 1.89193352E-01 2.92694856E-34 3.74415391E+00 1.70698484E+00 1.52531818E-33 5.53068704E+00 -1.15394614E-01 -1.81733961E-33 -5.15332043E-02 1.95083916E-01 2.92251781E-34 3.74144233E+00 1.70310050E+00 1.52508783E-33 5.53151089E+00 -1.14539668E-01 -1.81640388E-33 -5.00814024E-02 1.94410706E-01 2.92467971E-34 3.74205772E+00 1.70291877E+00 1.52393591E-33 5.52944370E+00 Opt point 1 Gradient at each geome 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 2.98593453E-03 -1.18850695E-16 -1.59277881E-03 -3.20574626E-03 9.24561026E-17 8.36864908E-03 2.19811726E-04 2.63945927E-17 -6.77587026E-03 5.66593122E-04 -9.63870972E-16 -7.69890175E-04 -4.72398425E-03 6.27957384E-16 -2.36493830E-03 4.15739113E-03 3.35913588E-16 3.13482847E-03 6.45516602E-05 5.11161546E-17 -2.87506371E-04 -2.20592842E-03 -1.91194539E-16 -2.07898975E-03 2.14137676E-03 1.40078384E-16 2.36649612E-03 -1.92474042E-05 6.04844084E-18 -1.01916449E-04 -5.99860953E-04 -1.03634614E-16 -7.41471223E-04 6.19108357E-04 9.75861731E-17 8.43387672E-04 3.79916638E-06 -1.27652745E-16 -3.77235131E-05 -3.11373859E-06 1.91698828E-16 -2.27316631E-05 -6.85427803E-07 -6.40460835E-17 6.04551762E-05 Optimization Number of geometries I N= 1 6