Cu1CONBOp2 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I 2 Multiplicity I 2 Number of electrons I 31 Number of alpha electrons I 16 Number of beta electrons I 15 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 25 25 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 2.289150665302861E+00 SCF Energy R -3.084885546109229E+02 Total Energy R -3.084885546109229E+02 S**2 R 7.517692609378521E-01 S**2 after annihilation R 7.500024490742085E-01 RMS Force R 8.317093588901976E-05 RMS Density R 9.751322355739681E-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 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -1.63364177E+00 -1.77454515E+00 1.63849116E+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 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 ONIOM Charges I N= 16 2 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 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 Alpha Orbital Energies R N= 40 -1.95384202E+01 -1.07906518E+01 -5.09404557E+00 -3.61688113E+00 -3.60474496E+00 -3.59795829E+00 -1.73471191E+00 -1.25325543E+00 -1.10580781E+00 -1.06108641E+00 -1.06107574E+00 -1.03386822E+00 -1.03386327E+00 -1.03345286E+00 -9.65158702E-01 -9.65158608E-01 -5.25201805E-01 -5.25201756E-01 -4.40176763E-01 -1.99760078E-02 1.38633052E-01 1.59777005E-01 9.12524996E-01 -1.82211687E-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 Beta Orbital Energies R N= 40 -1.95378046E+01 -1.07870574E+01 -5.04627906E+00 -3.55685442E+00 -3.55600373E+00 -3.55553942E+00 -1.71819580E+00 -1.27845457E+00 -1.04526551E+00 -1.04524668E+00 -1.04091095E+00 -1.00804523E+00 -1.00804110E+00 -9.63809692E-01 -9.63809449E-01 -6.92109774E-01 -5.17805034E-01 -5.17804700E-01 -2.27647277E-01 -1.98379375E-01 -1.92472067E-01 1.11278497E-01 3.32269153E-01 -1.91490987E-01 -1.26340380E-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 Alpha MO coefficients R N= 1600 -2.39465466E-03 -2.87645965E-03 -4.54376385E-04 -3.15408928E-04 4.86672572E-04 -3.85726284E-04 -5.83254222E-04 8.99915590E-04 -7.13117234E-04 7.08525417E-05 -1.09319983E-04 8.66282923E-05 2.60131466E-05 -2.82398239E-04 4.35728777E-04 1.59433310E-04 3.56334077E-04 7.36063162E-06 -7.99068808E-05 1.23293005E-04 4.51129531E-05 1.00827628E-04 3.17924931E-03 -3.53250361E-03 -6.63130110E-03 -6.21794946E-03 9.59446727E-03 -7.60519478E-03 -4.28269719E-03 6.60831167E-03 -5.23814762E-03 1.02073131E+00 -5.97524303E-02 -4.68659014E-02 -1.41313829E-03 2.18051125E-03 -1.72841938E-03 -2.00073710E-03 3.08719792E-03 -2.44713291E-03 -2.14078790E-03 -9.01809878E-03 -1.43838137E-03 8.04955394E-04 -1.24203839E-03 9.84416117E-04 -6.16650742E-03 9.51490265E-03 -7.54147494E-03 7.37468011E-04 -1.13791097E-03 9.01903872E-04 1.07347222E-04 -1.16761978E-03 1.80163508E-03 6.59169481E-04 1.47315397E-03 3.03747704E-05 -3.30387522E-04 5.09787314E-04 1.86517371E-04 4.16840910E-04 1.01269258E+00 -2.42538599E-02 -7.17208100E-03 5.76085638E-03 -8.88920072E-03 7.04630369E-03 5.23237964E-04 -8.07479735E-04 6.40439243E-04 6.59867201E-03 -1.61693780E-02 -1.73508388E-02 1.56819874E-02 -2.41977541E-02 1.91807578E-02 1.10301856E-02 -1.70198550E-02 1.34909508E-02 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1.41631378E+00 1.90123418E-02 8.05714486E-02 -4.69499628E-01 -1.32901631E-02 2.05143892E-02 -1.62620528E-02 -2.41189311E-01 3.71556070E-01 -2.94634721E-01 -2.66527915E-01 -3.51535619E-01 -5.55973039E-02 -1.44754958E-02 2.23346846E-02 -1.77023264E-02 -6.80778411E-02 1.05087893E-01 -8.32726238E-02 8.20721506E-03 -1.26689823E-02 1.00390310E-02 -1.15012463E-04 1.26500340E-03 -1.94695629E-03 -7.08779471E-04 -1.59391872E-03 -3.25437129E-05 3.57943011E-04 -5.50907132E-04 -2.00554922E-04 -4.51012279E-04 -2.83764356E-02 -5.99593253E-01 -1.80542782E+00 -2.90496546E-01 4.48185444E-01 -3.55256339E-01 -6.21061071E-01 9.58172741E-01 -7.59491825E-01 3.86040555E-02 -1.82206230E+00 4.09055026E+00 3.62345295E-03 -5.80412249E-03 4.61909410E-03 -6.54023422E-01 1.00956095E+00 -8.00284391E-01 Total SCF Density R N= 820 2.00172322E+00 8.34479146E-03 9.32826305E-02 -2.16340921E-03 -1.35885049E-02 4.61369384E-03 -2.63812221E-03 -1.63120112E-02 2.22103418E-03 1.99515582E+00 4.07059032E-03 2.51698938E-02 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2.67968233E-03 -6.93536589E-04 1.95109843E-03 -1.54661810E-03 -1.09057726E-04 6.53095819E-04 -5.17635884E-04 -1.88132655E-04 3.11863833E-04 8.01319545E-04 -3.64562157E-03 -3.03296044E-03 2.40382942E-03 -1.45973537E-03 -3.59236513E-04 -2.54185845E-03 2.60672756E-04 3.74313753E-04 -6.29442752E-04 4.57816387E-04 -1.63004956E-04 4.80065052E-04 -1.99189815E-04 -3.63480022E-05 -5.65615141E-05 -4.45189140E-05 -5.25226223E-04 7.34130094E-03 -1.11361415E-02 -3.89551585E-03 -9.10135621E-03 -5.22135434E-05 2.05996808E-03 -2.99421577E-03 -9.28358462E-04 -2.44694223E-03 1.25409524E-03 -2.66347837E-03 -4.14548742E-03 1.95702729E-03 -2.44907765E-03 2.39375227E-03 6.54081646E-04 -6.95468067E-04 8.00094324E-04 2.90767302E-04 -4.81603672E-04 -1.24036754E-03 -3.03596258E-03 -9.22757794E-04 -3.71475769E-03 -9.13252999E-04 -6.41051012E-04 2.84912058E-04 2.01310260E-03 -2.06506408E-04 -2.96354618E-04 4.57390030E-04 -4.14290891E-04 1.29094917E-04 -1.98974901E-04 3.86498248E-04 2.87987719E-05 -4.45143120E-05 -7.74825539E-05 7.74911109E-04 -5.64621259E-03 8.72420909E-03 3.29081679E-03 7.34447805E-03 3.68528770E-04 -1.47743878E-03 2.28317631E-03 9.23317275E-04 2.06101823E-03 -9.93062732E-04 2.10909703E-03 3.28250306E-03 -1.54946948E-03 2.39090036E-03 -1.32424334E-03 -5.18116164E-04 7.99629747E-04 -3.19599615E-04 -2.30344781E-04 3.81642293E-04 9.82025064E-04 2.40526845E-03 -3.71330603E-03 -2.66748318E-03 7.23792315E-04 -1.11748254E-03 -1.16573243E-03 Cartesian Gradient R N= 9 -3.54359683E-05 -1.86070761E-05 -1.69695609E-05 -4.01478858E-05 1.45797863E-04 -7.94455218E-05 7.55838541E-05 -1.27190787E-04 9.64150827E-05 Dipole Moment R N= 3 -7.72482758E+00 3.32901380E+00 -2.17471137E+00 Anisotropic Hyperfine tensors R N= 18 -7.85261439E-01 -1.93110241E+00 9.48325099E-01 1.53134094E+00 -2.36348142E+00 -1.63063660E-01 -2.84131197E-02 -7.00686973E-02 3.43009911E-02 5.55407317E-02 -8.57032578E-02 -5.88787143E-03 -5.84152025E-02 -1.43741315E-01 7.05084405E-02 1.13907785E-01 -1.75915033E-01 -1.20932381E-02 Isotropic Hyperfine splittings R N= 3 -1.51214421E-06 2.25675642E-01 -1.41043677E-02 QEq coupling tensors R N= 18 6.67163444E-01 1.64049312E+00 -8.05697119E-01 -1.30102873E+00 2.00789140E+00 1.38533675E-01 -6.94478694E-02 -1.71280864E-01 8.38499819E-02 1.35763710E-01 -2.09492025E-01 -1.44021126E-02 -4.70434653E-02 -1.16311867E-01 5.68169200E-02 9.22077334E-02 -1.42157521E-01 -9.77345468E-03 Mulliken Charges R N= 3 1.49760871E+00 2.27131049E-01 2.75260236E-01 NPA Charges R N= 3 1.63641117E+00 4.59991394E-01 -9.64025647E-02 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= 16 6.01347002-154 6.01347002-154 -3.08479689E+02 0.00000000E+00 -3.08485494E+02 0.00000000E+00 -3.08487927E+02 0.00000000E+00 -3.08488423E+02 0.00000000E+00 -3.08488519E+02 0.00000000E+00 -3.08488554E+02 0.00000000E+00 -3.08488555E+02 0.00000000E+00 Opt point 1 Geometries R N= 72 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 -4.22444025E+00 2.27755792E+00 -1.76203850E+00 -2.81065719E+00 -1.11375374E-01 8.50212378E-01 -1.54729600E+00 -1.80926997E+00 1.32473318E+00 -4.29898551E+00 2.36809517E+00 -1.74896541E+00 -2.71058467E+00 -1.96686988E-01 6.78429516E-01 -1.57282326E+00 -1.81449560E+00 1.48344294E+00 -4.34477555E+00 2.41735974E+00 -1.71390788E+00 -2.62981153E+00 -2.61506990E-01 5.22581297E-01 -1.60780636E+00 -1.79894018E+00 1.60423363E+00 -4.35224215E+00 2.42057028E+00 -1.68766071E+00 -2.60304438E+00 -2.79585905E-01 4.56454243E-01 -1.62710691E+00 -1.78407180E+00 1.64411352E+00 -4.34761522E+00 2.41230659E+00 -1.67721560E+00 -2.60283357E+00 -2.76770233E-01 4.43340617E-01 -1.63194464E+00 -1.77862378E+00 1.64678204E+00 -4.33849953E+00 2.39892404E+00 -1.66897465E+00 -2.60997822E+00 -2.67638971E-01 4.42661293E-01 -1.63391568E+00 -1.77437249E+00 1.63922041E+00 -4.33841697E+00 2.39893794E+00 -1.66947520E+00 -2.61033470E+00 -2.67480214E-01 4.43891091E-01 -1.63364177E+00 -1.77454515E+00 1.63849116E+00 Opt point 1 Gradient at each geome R N= 72 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 5.84169179E-03 -6.55380683E-03 -3.21374586E-03 -1.49496605E-02 1.51407998E-02 1.53439506E-02 9.10796874E-03 -8.58699301E-03 -1.21302047E-02 6.72154065E-04 6.36134988E-04 -5.92819755E-03 1.25831655E-02 -2.17308662E-02 2.48620558E-02 -1.32553195E-02 2.10947312E-02 -1.89338582E-02 -2.00477359E-03 3.54744843E-03 -4.40961635E-03 1.21325528E-02 -1.94842831E-02 1.81541049E-02 -1.01277792E-02 1.59368346E-02 -1.37444886E-02 -1.90049574E-03 2.89254912E-03 -2.33691203E-03 5.54791216E-03 -8.53162389E-03 6.88500548E-03 -3.64741643E-03 5.63907476E-03 -4.54809345E-03 -1.14569974E-03 1.65992009E-03 -1.17840708E-03 2.10540334E-03 -3.06263230E-03 2.05835503E-03 -9.59703606E-04 1.40271221E-03 -8.79947945E-04 -1.59665688E-05 -5.62226302E-05 3.59476866E-05 -3.67918074E-04 6.71722523E-04 -5.63236909E-04 3.83884643E-04 -6.15499893E-04 5.27289222E-04 -3.54359683E-05 -1.86070761E-05 -1.69695609E-05 -4.01478858E-05 1.45797863E-04 -7.94455218E-05 7.55838541E-05 -1.27190787E-04 9.64150827E-05 Optimization Number of geometries I N= 1 8