Cu2CO01TD SP RTD-B3LYP-FC LANL2DZ Number of atoms I 4 Charge I 0 Multiplicity I 1 Number of electrons I 52 Number of alpha electrons I 26 Number of beta electrons I 26 Number of basis functions I 62 Number of independant functions I 62 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 26 26 0 0 0 110 1 218 -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 0 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 26 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 66 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.376120265234734E+00 SCF Energy R -5.056189612010736E+02 Total Energy R -5.056189612010736E+02 RMS Density R 9.199555401339217E-10 Atomic numbers I N= 4 29 29 6 8 Nuclear charges R N= 4 1.90000000E+01 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 12 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 8.14160159E-01 -1.86861033E+00 1.01424436E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 Atom Types C N= 4 Int Atom Types I N= 4 0 0 0 0 Force Field I 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 63 63 12 16 Real atomic weights R N= 4 6.29295992E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 4 0 0 0 0 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 3 3 0 0 Nuclear ZEff R N= 4 -1.76900000E+01 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 4 -2.20000000E+01 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.22330000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 4 -1 -1 -1 -1 Constraint Structure R N= 12 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 8.14160159E-01 -1.86861033E+00 1.01424436E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 4 1 1 1 1 Atom Modifiers I N= 4 0 0 0 0 Atom Modified Types C N= 4 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 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 2 NBond I N= 4 1 2 2 1 IBond I N= 8 2 0 1 3 2 4 3 0 RBond R N= 8 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 26 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= 26 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= 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 Primitive exponents R N= 66 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= 66 -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= 78 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 -1.72668245E+00 1.21491627E+00 -5.73435506E-01 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 8.14160159E-01 -1.86861033E+00 1.01424436E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 3.46693314E+00 -4.11192312E+00 2.01978087E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 5.38029597E+00 -5.15114211E+00 2.35809854E+00 Alpha Orbital Energies R N= 62 -1.92961635E+01 -1.03743999E+01 -4.33543543E+00 -4.24911518E+00 -2.84919945E+00 -2.83817076E+00 -2.83806128E+00 -2.76121203E+00 -2.75412543E+00 -2.75411507E+00 -1.21321095E+00 -6.07435640E-01 -5.08320807E-01 -5.06159226E-01 -4.88996507E-01 -3.16617415E-01 -3.16090765E-01 -3.07104874E-01 -3.07091082E-01 -3.04301242E-01 -2.38976358E-01 -2.31611436E-01 -2.31569479E-01 -2.28269886E-01 -2.28266452E-01 -1.94609702E-01 -1.00935304E-01 -1.00734095E-01 -4.34947889E-02 -1.02992004E-02 -1.01927931E-02 1.81770298E-02 3.53886070E-02 3.74245800E-02 5.19581654E-02 8.42453521E-02 8.50592945E-02 8.97461393E-02 1.36515560E-01 1.45635935E-01 1.65328256E-01 2.41412077E-01 3.21494453E-01 3.31171509E-01 4.69968823E-01 6.08554927E-01 6.60222075E-01 6.64248575E-01 6.86660128E-01 7.61984746E-01 7.62327593E-01 8.05345216E-01 8.12518453E-01 8.59501313E-01 8.72717686E-01 8.72854224E-01 9.93247458E-01 1.08571680E+00 1.10514448E+00 1.63881731E+00 2.39796892E+00 4.81990776E+00 Alpha MO coefficients R N= 3844 4.56681746E-05 8.20829815E-05 -1.05002306E-03 4.90935966E-06 -7.95900859E-06 4.40524043E-06 -1.17324452E-04 1.63370630E-04 -8.73479519E-05 7.72616670E-05 8.70148395E-05 -7.25186813E-05 4.08756120E-07 -5.52973651E-07 1.32028899E-06 7.75859924E-07 1.02635588E-06 -5.08045285E-06 7.30821661E-06 -1.27468498E-05 -6.87688506E-06 -1.34691198E-05 3.09270380E-04 3.74921257E-04 6.52914586E-04 7.28112156E-06 -1.09474969E-05 5.96091952E-06 -1.75915521E-04 8.69682556E-05 -2.53362116E-05 -5.57367219E-04 4.16029961E-04 -1.74290385E-04 -1.48437223E-05 1.05256875E-05 -5.72850097E-06 1.15833696E-05 -2.66566905E-05 9.94301391E-05 -6.94189942E-05 3.85981553E-05 -7.79973739E-05 1.77145957E-04 9.01608327E-05 -4.84952228E-05 2.62558529E-03 -1.74299651E-04 1.24678785E-04 -5.08784347E-05 1.57689461E-03 -8.92207019E-04 3.02694598E-04 9.98823815E-01 6.74800936E-03 -5.15990096E-03 -1.63990375E-03 8.88780961E-04 -2.88689024E-04 1.53624052E-03 -8.18768006E-04 2.61200867E-04 1.06744157E-03 1.70504401E-03 1.42838061E-03 1.32892638E-05 -2.54870246E-06 -7.68694766E-07 8.20041618E-04 -1.31394384E-03 7.25384828E-04 8.23008279E-05 -5.27937082E-05 1.99719200E-05 -4.42401656E-06 8.07577253E-07 7.09328836E-06 1.19128840E-05 -5.29761107E-06 2.49598195E-05 -7.39244571E-06 -3.13971275E-05 -5.86206585E-05 3.31980438E-05 1.54764102E-03 2.42433096E-03 -7.72110347E-04 1.07255461E-04 -8.05972834E-05 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4.70903480E-02 3.57853855E-01 2.47146537E+00 4.24365697E+00 -1.74143564E+00 4.53269480E-02 -2.41877747E-02 7.73146211E-03 2.67887275E+00 -2.39283434E+00 1.10059613E+00 -7.77177672E-01 5.16052111E-01 -2.00280788E-01 3.89266773E-02 -3.89474516E-02 3.52089507E-02 -7.70618627E-03 8.37309236E-02 -2.70930625E-01 2.69919149E-01 -2.48501038E-01 5.14365965E-02 -5.81141131E-01 4.02441354E-02 1.06995961E+00 -3.52264079E+00 5.95201200E-02 -6.20112159E-02 3.03630881E-02 3.05810647E+00 -2.44117815E+00 1.06234811E+00 4.30826261E-03 6.88566085E-01 -2.08793994E+00 1.31512553E-01 -1.38595395E-01 6.81592152E-02 -1.49182345E-01 4.28448517E-01 -2.58652402E-01 Total SCF Density R N= 1953 2.00951019E+00 1.71622301E-02 4.14750816E-01 -9.45365396E-03 1.65273536E-01 2.00783671E-01 -3.74795028E-03 -2.85288610E-02 6.70284759E-03 1.99130822E+00 3.69697230E-03 3.36133084E-02 -9.21788175E-03 -4.50252462E-04 1.99148280E+00 -1.77294867E-03 -1.71521527E-02 4.91266619E-03 2.33288051E-04 -2.75494452E-04 1.99108576E+00 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