Cu3CO04 FOpt UB3LYP LANL2DZ Number of atoms I 5 Charge I 0 Multiplicity I 2 Number of electrons I 71 Number of alpha electrons I 36 Number of beta electrons I 35 Number of basis functions I 84 Number of independant functions I 84 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 16 14 0 0 0 100 2 18 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 0 0 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 34 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 84 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.416750040813936E+00 SCF Energy R -7.017795002237019E+02 Total Energy R -7.017795002237019E+02 S**2 R 7.552673758898365E-01 S**2 after annihilation R 7.500190125948931E-01 RMS Force R 1.451397602816414E-03 RMS Density R 5.200038559798323E-09 Atomic numbers I N= 5 29 29 29 6 8 Nuclear charges R N= 5 1.90000000E+01 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 15 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 2.00430557E-01 3.84310037E+00 3.20771057E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 Atom Types C N= 5 Int Atom Types I N= 5 0 0 0 0 0 Force Field I 0 MM charges R N= 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 5 63 63 63 12 16 Real atomic weights R N= 5 6.29295992E+01 6.29295992E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 5 0 0 0 0 0 Atom fragment info I N= 5 0 0 0 0 0 Atom residue num I N= 5 0 0 0 0 0 Nuclear spins I N= 5 3 3 3 0 0 Nuclear ZEff R N= 5 -1.76900000E+01 -1.76900000E+01 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 5 -2.20000000E+01 -2.20000000E+01 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 5 2.22330000E+00 2.22330000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 5 -1 -1 -1 -1 -1 Constraint Structure R N= 15 -3.88984204E+00 6.04033808E+00 2.09742593E-02 -4.44595839E+00 1.17794210E+00 1.44060205E+00 -1.61080728E-01 2.85015094E+00 -2.99233730E-01 -2.66819944E+00 2.83797790E+00 -1.32305135E+00 -1.65330495E+00 2.05769556E+00 -3.59804359E+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= 5 1 1 1 1 1 Atom Modifiers I N= 5 0 0 0 0 0 Atom Modified Types C N= 5 Int Atom Modified Types I N= 5 0 0 0 0 0 Link Atoms I N= 5 0 0 0 0 0 Atom Modified MM Charges R N= 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 20 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 MxBond I 4 NBond I N= 5 2 2 4 4 2 IBond I N= 20 3 4 0 0 3 4 0 0 1 2 4 5 1 2 3 5 3 4 0 0 RBond R N= 20 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 34 0 0 0 1 1 1 -2 -2 0 0 0 1 1 1 -2 -2 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= 34 3 4 1 3 1 1 4 1 3 4 1 3 1 1 4 1 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 Primitive exponents R N= 84 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 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 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= 84 -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 -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 -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= 102 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.03926966E+00 5.39625169E+00 -4.75559008E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 -2.41646554E+00 1.02701964E+00 7.10896802E-01 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 2.00430557E-01 3.84310037E+00 3.20771057E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -3.89385685E+00 2.54142273E+00 -2.55730400E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 -4.66922407E+00 2.15631016E+00 -4.64449657E+00 Alpha Orbital Energies R N= 84 -1.92306387E+01 -1.03148662E+01 -4.31999964E+00 -4.31646188E+00 -4.28077134E+00 -2.83046683E+00 -2.82722247E+00 -2.82635429E+00 -2.82461200E+00 -2.82316885E+00 -2.82115132E+00 -2.79136139E+00 -2.78783325E+00 -2.78530201E+00 -1.13759416E+00 -5.71084083E-01 -4.63167420E-01 -4.59732172E-01 -4.43887929E-01 -3.33558921E-01 -3.17939405E-01 -3.12997791E-01 -3.06464996E-01 -3.04331191E-01 -2.96272696E-01 -2.94570446E-01 -2.93427779E-01 -2.86139679E-01 -2.85574411E-01 -2.60600511E-01 -2.59318807E-01 -2.58907496E-01 -2.57318075E-01 -2.56888016E-01 -2.20179176E-01 -1.77875180E-01 -8.50159988E-02 -7.04255117E-02 -6.49515227E-02 -3.02712267E-02 -1.70160536E-02 1.52233314E-02 1.98902261E-02 2.82120695E-02 3.30488798E-02 3.32784906E-02 4.61846554E-02 6.32401183E-02 6.38020280E-02 7.05877869E-02 1.03354511E-01 1.14824608E-01 1.27841421E-01 1.42230819E-01 1.91601501E-01 2.05930052E-01 2.18462754E-01 2.21407675E-01 3.53268613E-01 3.92377390E-01 4.84209019E-01 6.05519815E-01 6.58965114E-01 6.59649967E-01 6.80838150E-01 6.93633433E-01 7.28469034E-01 7.30056660E-01 8.10640788E-01 8.42020851E-01 8.61562827E-01 8.73773748E-01 9.25744736E-01 9.54557390E-01 9.55318161E-01 1.03199999E+00 1.04283529E+00 1.04953354E+00 1.15101556E+00 1.28135022E+00 1.49571852E+00 1.69998273E+00 2.30122525E+00 3.05418043E+00 Beta Orbital Energies R N= 84 -1.92247237E+01 -1.03122440E+01 -4.31838778E+00 -4.31500755E+00 -4.28037097E+00 -2.82832055E+00 -2.82509596E+00 -2.82451224E+00 -2.82415239E+00 -2.82154649E+00 -2.82115445E+00 -2.79079713E+00 -2.78711138E+00 -2.78523812E+00 -1.12650460E+00 -5.58209180E-01 -4.52842050E-01 -4.38132468E-01 -4.33055346E-01 -3.29031568E-01 -3.14181433E-01 -3.11945843E-01 -3.02557874E-01 -3.02065303E-01 -2.94430756E-01 -2.92304990E-01 -2.90047642E-01 -2.84462558E-01 -2.81980931E-01 -2.59826955E-01 -2.59102100E-01 -2.58667343E-01 -2.56530692E-01 -2.53513406E-01 -2.17827604E-01 -1.15970878E-01 -7.99431547E-02 -5.86963683E-02 -4.84913198E-02 -2.34232696E-02 -1.43532227E-02 2.02054465E-02 2.37072214E-02 2.83473736E-02 3.39548567E-02 3.72655645E-02 4.73880108E-02 6.39361945E-02 6.59704752E-02 7.15646009E-02 1.09145540E-01 1.21433063E-01 1.30337622E-01 1.46719744E-01 1.93587728E-01 2.11096049E-01 2.23742594E-01 2.28640145E-01 3.54658661E-01 4.02681555E-01 4.89603914E-01 6.08685002E-01 6.64353668E-01 6.71537534E-01 6.84651056E-01 6.99528315E-01 7.32915316E-01 7.34988817E-01 8.14677837E-01 8.46323030E-01 8.63465101E-01 8.75755051E-01 9.30992534E-01 9.57231072E-01 9.63072466E-01 1.03852463E+00 1.04790699E+00 1.05359272E+00 1.15904358E+00 1.28747799E+00 1.49897279E+00 1.70601685E+00 2.30739787E+00 3.05686338E+00 Alpha MO coefficients R N= 7056 2.25276018E-04 2.86024793E-04 1.53575102E-04 -7.11952644E-06 -1.12749334E-05 -5.30428507E-06 4.85106019E-05 -1.21504930E-04 2.33028554E-04 1.43657415E-04 1.28653412E-04 2.49851716E-04 8.14851684E-06 1.34085828E-05 1.66944719E-05 -3.62638322E-06 8.52574564E-06 -6.06463032E-05 -8.67111481E-05 -1.03900274E-04 1.48346223E-05 -4.81076359E-05 3.03710187E-04 3.97629662E-04 2.47698798E-04 -7.30941663E-06 8.49397627E-06 -1.43048830E-05 2.12185695E-05 2.32386898E-04 6.20199741E-05 1.35655942E-04 1.32081124E-05 2.81167403E-04 2.07569902E-05 1.40404320E-05 -7.42464552E-06 1.76199164E-07 -1.06702541E-06 -1.30082687E-04 -8.63569533E-05 3.42173522E-05 -6.60054799E-06 2.38982135E-06 -2.88711897E-05 -4.25303414E-05 -7.95613575E-04 2.74667421E-07 6.44682499E-07 1.77928682E-06 1.73730523E-04 2.61790019E-05 1.86229890E-04 3.23551733E-05 -2.60051256E-05 -7.79100682E-05 1.60706369E-07 3.64436095E-06 8.01544668E-07 3.19472775E-06 4.96309186E-07 -2.99993111E-06 -2.54486025E-05 -4.54863696E-06 -1.58029557E-05 -4.66772116E-06 8.28318728E-05 -2.55692512E-05 2.57653980E-03 5.09872259E-05 9.78747549E-06 1.01705824E-04 -7.24798325E-04 -2.73037272E-04 -1.89328896E-03 9.98800277E-01 6.91780771E-03 -5.38401247E-03 6.23181125E-04 2.81400596E-04 1.60576764E-03 -6.27715521E-04 -2.96088965E-04 -1.62954863E-03 6.84748694E-04 1.18186615E-03 8.31553128E-04 -5.64450852E-05 -7.31245954E-05 -6.62948286E-05 -8.43497849E-04 -1.35267230E-03 -1.07643685E-03 2.52814096E-04 1.87288208E-04 3.40575746E-04 1.30254927E-05 -2.87778839E-06 -3.27044434E-06 1.18674010E-05 -1.07813413E-05 -7.70283998E-05 2.01516334E-04 3.02950490E-04 -1.44594250E-04 2.82959445E-04 8.40988762E-04 1.39535233E-03 1.02289479E-03 -5.80658763E-05 4.31128597E-05 -1.18877086E-04 -7.44203299E-04 8.23022444E-04 -1.82623541E-03 2.56147722E-04 7.83528919E-06 4.08655728E-04 4.56281064E-06 -3.83428773E-06 1.84196301E-05 7.99746459E-06 5.86513681E-06 2.46059925E-04 2.66752844E-04 -3.21516716E-04 -2.17327147E-05 -1.33930088E-04 2.00498002E-04 2.99415113E-04 -9.67919257E-04 -3.72763556E-06 -2.55464276E-06 -1.09206907E-05 7.80971989E-05 5.65646119E-05 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-1.61840547E-04 6.34342659E-02 -1.55639949E+00 8.25419086E-03 -2.83596329E+00 -1.20006560E-02 9.09828075E-01 -2.34746048E+00 -9.00102917E-02 3.37294850E-02 -7.74152961E-02 2.21237746E-01 -2.24398738E-01 -5.58456611E-02 Cartesian Gradient R N= 15 3.54827055E-04 1.74942864E-04 3.34403412E-04 -1.37368831E-04 -1.07839283E-05 -1.31009565E-04 6.49892020E-04 5.45299344E-04 4.07312397E-04 -8.02758081E-05 -8.39841692E-04 3.49421806E-03 -7.87074436E-04 1.30383412E-04 -4.10492431E-03 Cartesian Force Constants R N= 120 1.24669882E-01 -5.54580842E-02 2.55413960E-01 -2.78950404E-02 2.03542269E-02 1.07949845E-01 2.42185068E-03 1.56904002E-02 -4.46743943E-03 1.49001662E-01 -3.57034892E-02 -7.60022353E-02 5.36760485E-02 4.64590873E-02 1.77507741E-01 4.04129987E-03 -3.12381645E-03 1.96394924E-03 -6.94450162E-02 -6.00224704E-02 1.61524301E-01 -5.89048260E-02 1.08562508E-02 -1.61548456E-02 -7.79581613E-02 -7.94323719E-03 -1.31815404E-02 1.02576255E+00 8.79186966E-02 -2.63970649E-02 2.21588762E-02 -5.78333817E-02 -8.55167805E-03 -5.04467659E-03 -1.92840657E-03 1.66985038E-01 9.27002836E-03 -5.69307910E-03 4.70682787E-03 5.44619860E-02 1.21629663E-02 5.91477288E-03 3.33083905E-01 2.78938484E-02 3.84640631E-01 -8.95799917E-02 2.13522999E-02 3.23312650E-02 -9.26970950E-02 -1.07843315E-02 5.31235299E-02 -8.44070023E-01 2.60109244E-03 -2.75445857E-01 1.23992755E+00 -7.91488068E-03 -1.72074563E-01 -4.71133549E-02 1.02812879E-03 -1.36569921E-01 4.22806664E-02 -5.41453637E-04 -1.21066812E-01 -1.00924001E-02 -4.23666994E-02 6.72877611E-01 1.29090244E-02 -4.58317811E-03 -1.29355313E-01 1.27612529E-02 6.58809644E-03 -1.61742867E-01 -2.86209452E-01 -8.86135807E-03 -2.60651323E-01 8.85569854E-02 8.42624726E-02 9.66730660E-01 2.13930850E-02 7.55913321E-03 1.61860604E-02 1.92317433E-02 7.97197050E-03 2.54617268E-02 -4.48295414E-02 -3.07580008E-02 -1.21370063E-01 -2.13580440E-01 4.97949049E-02 1.71982190E-01 2.17785153E-01 1.11577574E-02 1.90599031E-02 -4.90757966E-02 -5.34423462E-03 4.36160932E-02 2.59102971E-02 -4.43153446E-04 -1.09694830E-02 -2.42713355E-02 2.91976385E-02 -2.43166315E-01 -7.74060328E-02 -3.45680078E-02 1.91459802E-01 1.67468783E-03 -6.95415319E-03 1.47346907E-02 6.68921674E-03 -1.24046408E-02 -7.66015653E-03 -1.75380668E-02 -3.61466900E-02 -1.34610909E-01 1.01434076E-01 -6.93373840E-02 -4.14981158E-01 -9.22599140E-02 1.24842868E-01 5.42517533E-01 Dipole Moment R N= 3 3.43246867E-01 1.85943247E-01 6.68192152E-01