Cu1CONBOm3 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I -3 Multiplicity I 1 Number of electrons I 36 Number of alpha electrons I 18 Number of beta electrons I 18 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 0 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 2.286598357536965E+00 SCF Energy R -3.090224086540038E+02 Total Energy R -3.090224086540038E+02 RMS Force R 1.150375105283730E-04 RMS Density R 4.940819332869767E-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 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 6.29187489E-02 -1.27485225E-34 3.82841817E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+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 -3 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= 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 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 6.29187489E-02 -1.27485225E-34 3.82841817E+00 6.29187489E-02 -1.27485225E-34 3.82841817E+00 6.29187489E-02 -1.27485225E-34 3.82841817E+00 6.29187489E-02 -1.27485225E-34 3.82841817E+00 6.29187489E-02 -1.27485225E-34 3.82841817E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 Alpha Orbital Energies R N= 40 -1.85410694E+01 -9.77066591E+00 -3.81787409E+00 -2.34889918E+00 -2.34338457E+00 -2.34287866E+00 -6.63165235E-01 -3.06144306E-01 -2.18832196E-02 1.33416631E-02 1.06008565E-01 1.85116084E-01 1.85224809E-01 1.87181538E-01 1.89325538E-01 2.08215989E-01 2.16671076E-01 3.01155735E-01 3.36196940E-01 3.67459807E-01 3.99024663E-01 4.30468771E-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 Alpha MO coefficients R N= 1600 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-6.08065855E-16 1.20329571E-16 1.47960841E-16 3.84950501E-16 1.34934148E-16 4.10415287E-01 -1.29994147E-16 -5.44724908E-17 2.02977026E-01 9.00882153E-03 7.70492945E-02 1.15296197E-01 5.15998707E-03 -3.65836420E-16 1.50319449E-02 -1.00015573E-02 3.08510197E-17 3.35671422E-02 7.84891866E-03 8.66621590E-16 -9.84012477E-02 6.96145802E-02 5.96584981E-02 -1.18195519E-16 -8.81203990E-03 -1.79752192E-16 3.10875824E-02 1.81479972E-02 -5.23208265E-18 -2.90048497E-03 -2.11425551E-16 1.56772809E-02 -3.85412753E-02 -1.16153076E-02 -1.27655753E-01 3.13683582E-16 -1.47969779E-03 2.18161514E-02 2.95564272E-17 4.98947049E-02 -3.15089288E-02 7.31969643E-02 9.23615472E-02 -9.07859052E-02 -1.88308191E-16 3.32545229E-01 -5.95183693E-02 -2.95467932E-16 1.48155088E-01 Cartesian Gradient R N= 9 -1.86844285E-05 1.15889965E-16 -9.99906074E-05 1.91081435E-04 -8.15642271E-17 1.86968890E-04 -1.72397006E-04 -1.20773756E-12 -8.69782828E-05 Dipole Moment R N= 3 -5.38572343E-01 5.44795486E-16 6.86771703E-02 QEq coupling tensors R N= 18 2.28486133E-01 -4.21503119E-15 2.20260402E-01 -1.35581608E-01 -3.85836977E-15 -4.48746534E-01 2.34067601E-01 6.13491891E-17 -3.41959638E-01 2.81259528E-01 -3.75269879E-17 1.07892037E-01 -3.80839861E-02 -3.08325951E-17 1.16707589E-01 -3.76070717E-01 5.01971661E-17 -7.86236030E-02 Mulliken Charges R N= 3 -2.72020891E+00 2.59284528E-02 -3.05719544E-01 NPA Charges R N= 3 -2.53014129E+00 1.44606827E-01 -6.14465535E-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= 10 6.01347002-154 6.01347002-154 -3.09022283E+02 0.00000000E+00 -3.09022398E+02 0.00000000E+00 -3.09022405E+02 0.00000000E+00 -3.09022409E+02 0.00000000E+00 Opt point 1 Geometries R N= 45 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 -1.14779842E-02 0.00000000E+00 -1.06347933E-02 1.68002095E-02 0.00000000E+00 3.86235362E+00 1.77746758E+00 0.00000000E+00 5.36970119E+00 -3.55035984E-02 5.34151257E-34 -2.54788382E-02 5.60816939E-02 -1.29047233E-34 3.83767116E+00 1.76221171E+00 -4.05104024E-34 5.40922769E+00 -3.72351279E-02 5.33611476E-34 -2.22950982E-02 6.05861489E-02 -1.28254077E-34 3.83295009E+00 1.75943878E+00 -4.05357399E-34 5.41076502E+00 -3.74013135E-02 5.32611576E-34 -1.64639968E-02 6.29187489E-02 -1.27485225E-34 3.82841817E+00 1.75727237E+00 -4.05126351E-34 5.40946584E+00 Opt point 1 Gradient at each geome R N= 45 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 1.04822861E-03 6.20694822E-16 -3.94203438E-04 -1.84567824E-03 3.26831815E-16 1.96887015E-03 7.97449639E-04 -9.47526637E-16 -1.57466672E-03 4.18955501E-05 1.02252072E-12 -8.89853788E-04 -1.05277868E-03 9.69565880E-17 6.05089918E-05 1.01088313E-03 -1.34193293E-12 8.29344796E-04 -2.33501544E-05 4.38605102E-17 -5.88516008E-04 -3.73734777E-04 1.12725543E-12 1.62173796E-04 3.97084932E-04 -1.51886004E-12 4.26342212E-04 -1.86844285E-05 1.15889965E-16 -9.99906074E-05 1.91081435E-04 -8.15642271E-17 1.86968890E-04 -1.72397006E-04 -1.20773756E-12 -8.69782828E-05 Optimization Number of geometries I N= 1 5