CuCO2 FOpt RB3LYP LANL2DZ Number of atoms I 6 Charge I 0 Multiplicity I 1 Number of electrons I 66 Number of alpha electrons I 33 Number of beta electrons I 33 Number of basis functions I 80 Number of independant functions I 80 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 38 38 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 36 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 96 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.290492252272060E+00 SCF Energy R -6.189242274015711E+02 Total Energy R -6.189242274015711E+02 RMS Force R 5.346176544926940E-05 RMS Density R 9.951593367425463E-09 Atomic numbers I N= 6 29 6 8 29 6 8 Nuclear charges R N= 6 1.90000000E+01 6.00000000E+00 8.00000000E+00 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 18 9.75851527E-01 8.62739683E+00 -6.04602499E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 Atom Types C N= 6 Int Atom Types I N= 6 0 0 0 0 0 0 Force Field I 0 MM charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 6 63 12 16 63 12 16 Real atomic weights R N= 6 6.29295992E+01 1.20000000E+01 1.59949146E+01 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 6 0 0 0 0 0 0 Atom fragment info I N= 6 0 0 0 0 0 0 Atom residue num I N= 6 0 0 0 0 0 0 Nuclear spins I N= 6 3 0 0 3 0 0 Nuclear ZEff R N= 6 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 6 -2.20000000E+01 0.00000000E+00 0.00000000E+00 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 6 2.22330000E+00 0.00000000E+00 0.00000000E+00 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 6 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 18 6.52624479E-01 9.15619933E+00 -6.50373437E+00 -9.61672181E-01 6.64152376E+00 -4.29084995E+00 -7.92418860E-01 4.71275588E+00 -3.02220877E+00 4.25481099E+00 1.12190055E+01 -7.75079489E+00 8.21317875E+00 1.08712127E+01 -7.50573709E+00 9.66319773E+00 9.53852494E+00 -6.49343726E+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= 6 1 1 1 1 1 1 Atom Modifiers I N= 6 0 0 0 0 0 0 Atom Modified Types C N= 6 Int Atom Modified Types I N= 6 0 0 0 0 0 0 Link Atoms I N= 6 0 0 0 0 0 0 Atom Modified MM Charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 24 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 2 NBond I N= 6 2 2 1 2 2 1 IBond I N= 12 2 4 1 3 2 0 1 5 4 6 5 0 RBond R N= 12 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+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= 36 0 0 0 1 1 1 -2 -2 0 0 0 1 1 0 0 0 1 1 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= 36 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 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= 36 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 Primitive exponents R N= 96 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 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= 96 -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 -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= 108 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 Alpha Orbital Energies R N= 80 -1.90355827E+01 -1.90353817E+01 -1.02434358E+01 -1.02432308E+01 -4.26976769E+00 -4.26966740E+00 -2.82393842E+00 -2.82120854E+00 -2.82047572E+00 -2.81968247E+00 -2.81900483E+00 -2.81865020E+00 -1.21298512E+00 -1.21198450E+00 -7.89610654E-01 -7.89429407E-01 -5.43345422E-01 -5.43173035E-01 -5.18916730E-01 -5.18178595E-01 -4.89294007E-01 -4.89115435E-01 -2.96698968E-01 -2.96617638E-01 -2.88960598E-01 -2.88885365E-01 -2.88693760E-01 -2.88620567E-01 -2.88357525E-01 -2.88302110E-01 -2.88193472E-01 -2.88131755E-01 -1.94418176E-01 -5.04726643E-02 -5.03344214E-02 -2.66614072E-02 -2.57290000E-02 5.67186977E-02 5.67639391E-02 6.78249394E-02 6.80627496E-02 1.99611235E-01 1.99738619E-01 5.30515420E-01 5.31177143E-01 1.05582043E+00 1.72129100E-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 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= 6400 1.85336078E-04 4.09408185E-04 -1.04598470E-04 3.12274428E-05 -1.82704349E-05 9.77228680E-06 1.54450458E-04 8.66684982E-04 -5.01072252E-04 5.10041834E-06 2.98468878E-05 -1.72509092E-05 -1.65630179E-05 -4.63108121E-05 -3.20109245E-05 -1.63887264E-05 8.52572480E-05 -6.04821320E-06 -1.69110283E-05 -1.16892282E-05 -5.98456826E-06 3.11328536E-05 -7.86601283E-06 -9.21964507E-05 6.66960950E-04 -3.50083614E-06 -5.34369312E-05 4.00321301E-05 1.43003617E-04 -1.53729107E-04 5.88086453E-05 5.25196644E-06 2.38315757E-05 -2.43075257E-04 1.46507304E-06 -1.34990751E-05 9.40998888E-06 -5.37945729E-05 -2.69673731E-05 6.20733445E-05 -2.50977000E-03 -2.86326698E-03 -4.64985698E-04 -6.97836041E-04 -8.61574597E-05 6.46718563E-05 4.15488721E-04 -1.58681728E-03 8.58138162E-04 1.85900037E-05 -5.35708827E-05 2.88561939E-05 1.59198449E-04 3.42852152E-04 1.04311039E-04 -1.77531353E-04 -6.08841708E-04 5.81324385E-05 1.25194886E-04 3.80899129E-05 -6.48268282E-05 -2.22322852E-04 2.94380670E-03 -2.38450509E-03 -8.45725415E-03 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-2.80786452E-01 2.05552006E-01 -7.92287732E-02 1.27631165E-01 -7.37251265E-02 -1.02350235E-02 -7.90074766E-03 -2.88613980E-03 1.53411143E-02 1.24788544E-02 -1.34358328E-01 -1.75048767E-01 -1.15505493E-01 1.29150538E-01 2.75442669E-01 9.77666586E-03 5.62894802E-02 -3.42971422E-01 -5.93991365E-02 -6.80251029E-02 5.95469984E-02 -4.32460913E-01 -3.73925144E-01 2.84061440E-01 2.97070753E-03 6.52363950E-02 -3.02956457E-01 -3.70691108E-02 -2.45530932E-02 1.76884774E-02 1.50859674E-01 1.40987248E-02 9.86592239E-03 -8.48858407E-01 -1.60998705E+00 8.45317220E-01 -7.74470839E-03 -1.13866613E-02 5.17136230E-03 -1.35405191E+00 -9.45522656E-02 9.01564113E-02 -1.62090550E-01 -4.23559314E-01 2.20731218E-01 -2.54982964E-01 -1.57629490E-01 -5.84121566E-02 3.80849093E-01 2.50613994E-01 6.65324785E-01 3.98528292E-01 1.36082502E-01 -1.01554802E+00 -6.27815662E-01 -3.52996218E-02 -2.48874344E-01 2.02791739E+00 -3.76287657E-01 -1.21178124E-01 7.31686429E-02 -9.85932330E-01 -1.81193943E-02 4.38503593E-02 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8.16376309E-03 1.61692132E-02 -1.76997442E-01 -1.19457882E-01 -4.62663950E-02 2.50543701E-01 2.10296934E-01 9.82177776E-03 5.71232175E-02 -3.47616958E-01 1.07814136E-01 1.58285086E-03 -7.58022245E-03 6.24758816E-01 1.09644208E-01 -7.77107895E-02 2.97101872E-03 6.55888404E-02 -3.03755019E-01 4.46847642E-02 1.38208142E-02 -9.33025487E-03 -7.98074056E-02 -1.09672406E-01 6.52514852E-02 -1.19187041E+00 -2.05410468E+00 5.01151725E-01 -1.41048459E-02 1.29694097E-03 -1.74516030E-03 2.96478924E+00 2.17144269E+00 -1.57237026E+00 -1.54312066E+00 -1.23384622E+00 9.16679257E-01 1.44946577E-02 -4.19338091E-03 -2.44796772E-02 -2.30795132E-02 -1.34043633E-03 -2.88391321E-02 1.08834219E-01 1.55307528E-01 9.29757025E-02 -1.07904554E-01 -3.66011047E-02 -5.37678597E-01 2.00095304E+00 7.54883472E-03 4.97267237E-02 -4.20086599E-02 1.86541970E+00 1.78040648E+00 -1.37910250E+00 -1.29334215E-02 -3.16172786E-01 1.27282109E+00 6.02346518E-02 7.93735336E-04 9.92505164E-03 -3.28483640E-01 1.29009384E-01 -1.86612332E-01 -1.01297803E+00 -1.72879407E+00 1.34503501E+00 2.09962352E-03 3.09409034E-03 -2.96185916E-03 1.36662153E+00 5.25080790E-01 -2.66954559E-01 -8.02665532E-02 1.54411537E-01 -1.74063897E-01 5.42705403E-04 2.33980976E-03 1.96746038E-03 4.50091306E-03 -8.04022296E-03 -4.14767621E-03 -1.86061694E-02 -1.27217950E-02 -2.48651789E-03 2.76313406E-02 5.14689253E-03 1.06321607E-01 -6.09868043E-01 -3.20704493E-02 1.06008005E-02 -7.24087386E-03 5.35219911E-02 -1.35592015E-01 6.04308514E-02 -9.68713288E-04 -4.87824599E-03 7.56234930E-02 -1.77549160E-02 -6.93216321E-03 2.08114506E-03 1.91199435E-02 7.09560679E-02 -2.88779394E-02 -1.00920969E+00 -1.72131003E+00 1.33329087E+00 -4.39585891E-03 6.32363561E-04 8.96356683E-05 -1.19262788E+00 -7.67944545E-01 4.56849435E-01 -1.56349046E-01 1.71329666E-01 -8.08423207E-02 4.38035250E-03 -2.84822308E-03 -4.42407325E-03 -6.53789611E-03 -1.94066320E-03 -1.81173699E-02 -6.04924433E-03 5.03351491E-03 3.08398351E-02 1.25568534E-02 5.21216164E-03 1.06390823E-01 -6.09914237E-01 4.57773719E-03 2.55038517E-02 -2.09264902E-02 9.36502496E-02 -7.56320771E-02 1.04787553E-01 -9.23225393E-04 -3.74326689E-03 7.06917428E-02 1.44181616E-02 1.07117078E-02 -5.06952552E-03 -7.23480591E-02 3.17728963E-03 -2.88494003E-02 -1.20216136E+00 -2.07353067E+00 5.11278591E-01 5.19439112E-03 1.06941814E-02 -7.63496950E-03 -3.82480343E+00 -1.00893352E+00 6.62804280E-01 2.10319607E+00 4.56558023E-01 -3.08994998E-01 -1.13687244E-02 1.05919515E-02 2.80509854E-03 2.09959967E-02 -2.60239752E-02 1.06501441E-01 -1.71824002E-02 -2.52967646E-02 -2.13342956E-01 5.96458608E-02 -3.69340506E-02 -5.40310694E-01 2.02071794E+00 -6.40596449E-02 2.10284317E-02 -1.35283780E-02 -2.89790132E+00 -3.78356389E-01 2.82429966E-01 -1.30084103E-02 -3.16516876E-01 1.27660524E+00 -2.69898127E-02 -4.77983511E-02 2.70096561E-02 -1.81104958E-02 3.49676450E-01 -1.88414330E-01 Total SCF Density R N= 3240 2.00176075E+00 9.21918019E-03 3.83250316E-01 -3.11821626E-03 1.14593560E-01 1.44688644E-01 -3.49226566E-03 -2.98807486E-02 -3.98013021E-04 2.00331651E+00 1.90887393E-04 -5.57057216E-03 -7.13037781E-03 7.64537560E-03 1.99710413E+00 -6.01866277E-04 2.08264701E-04 7.94791893E-03 -5.28939667E-03 -3.68485073E-03 1.99444673E+00 5.59911236E-03 7.36865215E-02 7.56848831E-02 9.96613677E-03 -1.82844077E-02 1.54701275E-02 9.24887835E-02 4.74971649E-03 3.32783868E-02 3.84183254E-02 -1.52190067E-02 2.22270215E-02 1.02094992E-02 4.51877195E-02 3.20748346E-02 -3.65712464E-03 -1.84106957E-02 -2.39271536E-02 1.03417525E-02 8.26744830E-03 2.69374466E-02 -2.86515664E-02 -1.52665942E-02 1.80060095E-02 -2.32588095E-03 2.96608038E-03 1.66759327E-02 -8.33539411E-03 1.96628637E-03 -9.19982952E-04 1.19588973E-02 6.74756970E-03 -3.93300086E-03 5.42197599E-03 -2.19545430E-03 2.26523882E-03 1.01633759E-02 2.22189878E-03 -1.25191878E-02 -7.29584916E-04 1.07008617E-02 3.98114229E-03 -3.34741517E-03 2.91669144E-03 3.53267314E-03 1.65865179E-03 -3.49714201E-03 -6.83622705E-03 -1.19593756E-03 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3.04796566E-03 -4.03788017E-03 5.15576224E-03 5.02067524E-03 -6.51309589E-03 4.81211118E-01 -8.01435522E-03 3.01640097E-03 7.79559870E-04 -3.38384133E-04 1.54925883E-01 -7.93846834E-04 -6.78984754E-03 -3.29433988E-02 -9.01107498E-04 -3.90725861E-03 1.45266236E-03 -1.07800640E-02 7.48659616E-03 -1.36097809E-04 -6.21293228E-03 -7.81173508E-03 1.43922218E-03 -1.22238115E-04 1.99989520E-03 -6.03365131E-03 4.78072968E-01 5.00654302E-03 -9.29136019E-04 -1.43438576E-03 -1.21895734E-03 1.55969771E-01 -2.06889212E-03 -1.90098442E-02 -5.70802567E-02 -5.48322061E-03 -9.49283098E-04 2.15669312E-03 1.24054341E-02 1.20805728E-03 -8.99085808E-03 -4.28383013E-03 7.77801037E-05 3.97204961E-04 3.04939650E-03 -4.63137095E-04 5.05931139E-03 7.25807892E-03 4.83725555E-01 -1.52413202E-03 -1.72706693E-03 -2.04676050E-04 2.59765773E-03 1.57795442E-01 8.32927620E-03 -3.23697970E-02 2.90007000E-02 -2.04729983E-02 -1.56350534E-02 1.13610085E-02 3.66975570E-03 4.50221762E-03 -4.09318300E-03 4.82032243E-03 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4.93543778E-02 1.56911371E-01 9.79589904E-03 7.65081914E-03 1.52582361E-02 3.13826610E-03 7.17140301E-03 -1.76305085E-02 -2.05770648E-02 3.72276896E-02 3.25528469E-01 -2.48253184E-03 1.60035641E-02 1.31237687E-01 4.69870111E-05 -2.19893604E-02 -1.32384283E-02 2.95784386E-03 1.47348790E-03 -4.52685621E-03 -1.16694136E-02 -7.10689186E-03 1.27818089E-02 -1.13817897E-03 -7.62440402E-04 -5.40223892E-03 5.34283798E-03 -4.48194717E-03 -3.51572792E-03 -4.95586930E-03 -2.97240623E-03 1.46343718E-03 -1.00632304E-03 -7.46221751E-04 -1.59936809E-03 -8.39448883E-04 -2.01035910E-03 5.28209169E-03 5.79573221E-03 -1.89206472E-03 5.39292317E-03 -3.53849622E-03 -3.85721816E-03 -8.52122488E-04 4.80361576E-04 5.53661434E-04 -1.30562251E-03 -2.41847611E-03 2.61272500E-03 -4.26310998E-03 1.61092574E-03 2.11897731E-03 -1.92758555E-03 8.27818233E-04 -2.91669065E-03 -2.08494446E-02 -4.98076207E-03 -8.63614768E-03 -2.51736875E-03 1.54579221E-04 2.84294066E-03 1.43645829E-03 -4.15785620E-03 2.31084836E-03 6.07672423E-04 8.40214612E-03 3.47965477E-02 -1.10109707E-01 -2.05527942E-02 -2.92842262E-02 -1.42586747E-02 1.34334812E-02 -3.71466987E-02 -7.25940795E-03 -1.22520241E-02 -5.66432757E-03 1.76996414E-03 -4.15483426E-03 1.08527839E-02 -1.98389891E-02 9.79264961E-03 1.72782819E-01 -4.26412981E-03 3.37316123E-03 1.99121349E-02 -2.94293333E-03 7.29820759E-03 8.24599403E-03 -1.58245639E-02 -2.16640747E-03 3.24359555E-01 -6.31026521E-03 -1.85515903E-03 1.29698248E-01 Cartesian Gradient R N= 18 -5.02245716E-06 2.62353046E-07 6.68018255E-05 -6.32926264E-05 -7.08448562E-05 6.61572223E-05 5.64853286E-05 8.20278543E-05 -6.92117238E-05 -1.71326585E-05 -4.52683840E-05 -1.10050144E-04 4.12508701E-05 1.71801840E-05 4.43340512E-05 -1.22884565E-05 1.66428488E-05 1.96876916E-06 Dipole Moment R N= 3 -9.39171659E-02 1.33767574E-01 -1.04624252E-01 QEq coupling tensors R N= 36 -1.36764978E-02 -3.01399629E-01 -5.24031721E-02 2.42800396E-01 2.29468203E-01 6.60796699E-02 -1.92242789E-01 1.95533504E-01 1.43376462E-01 -1.59918151E-01 -4.42968110E-01 4.88663263E-02 4.62157133E-02 3.24441786E-02 -1.67954152E-02 3.22132648E-03 -1.13431142E-01 -2.94202981E-02 -5.12224903E-01 -7.43704707E-02 2.64671141E-01 5.90280792E-02 -1.03741356E-02 2.47553763E-01 5.72517912E-01 -1.85761585E-01 -2.47194583E-01 7.56970673E-02 -5.08807034E-02 -3.25323329E-01 9.82778883E-02 -9.95322446E-03 3.67536726E-04 -1.01554236E-03 -7.51938071E-02 -9.86454250E-02 Mulliken Charges R N= 6 -1.16418389E-02 8.25955921E-02 -7.10391580E-02 -1.18940133E-02 8.29620982E-02 -7.09826800E-02 NPA Charges R N= 6 5.42259385E-03 4.19738825E-01 -4.25483054E-01 5.60634903E-03 4.20119253E-01 -4.25403967E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 18 Opt point 1 Results for each geome R N= 38 6.01347002-154 6.01347002-154 -6.18920062E+02 0.00000000E+00 -6.18921321E+02 0.00000000E+00 -6.18922539E+02 0.00000000E+00 -6.18923124E+02 0.00000000E+00 -6.18923724E+02 0.00000000E+00 -6.18923989E+02 0.00000000E+00 -6.18924110E+02 0.00000000E+00 -6.18924166E+02 0.00000000E+00 -6.18924200E+02 0.00000000E+00 -6.18924218E+02 0.00000000E+00 -6.18924224E+02 0.00000000E+00 -6.18924226E+02 0.00000000E+00 -6.18924226E+02 0.00000000E+00 -6.18924226E+02 0.00000000E+00 -6.18924227E+02 0.00000000E+00 -6.18924227E+02 0.00000000E+00 -6.18924227E+02 0.00000000E+00 -6.18924227E+02 0.00000000E+00 Opt point 1 Geometries R N= 342 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 6.76289536E-01 9.10277108E+00 -6.46734028E+00 -9.76812162E-01 6.61179211E+00 -4.30247103E+00 -8.46085572E-01 4.78314263E+00 -3.04542303E+00 4.29665988E+00 1.11688346E+01 -7.70426178E+00 8.17431456E+00 1.08854217E+01 -7.49215603E+00 9.70535467E+00 9.58725999E+00 -6.55511018E+00 7.14465112E-01 9.06182381E+00 -6.42821834E+00 -1.00921114E+00 6.59194312E+00 -4.31245566E+00 -9.62554508E-01 4.79625914E+00 -3.04033034E+00 4.35555227E+00 1.11171131E+01 -7.66000126E+00 8.15281584E+00 1.08988985E+01 -7.50122636E+00 9.77865334E+00 9.67318441E+00 -6.62453038E+00 7.85900286E-01 8.98035037E+00 -6.36161850E+00 -1.07827754E+00 6.55727781E+00 -4.33553253E+00 -1.19653185E+00 4.81159952E+00 -3.01567943E+00 4.46342108E+00 1.10165741E+01 -7.57600157E+00 8.13200219E+00 1.09323300E+01 -7.49987787E+00 9.92320675E+00 9.84109035E+00 -6.77805244E+00 8.21215819E-01 8.92466260E+00 -6.31365256E+00 -1.13938159E+00 6.53227626E+00 -4.34768815E+00 -1.36982261E+00 4.81188060E+00 -2.99489797E+00 4.51978403E+00 1.09453403E+01 -7.51751561E+00 8.15377959E+00 1.09538498E+01 -7.50436365E+00 1.00441457E+01 9.97121250E+00 -6.88864439E+00 8.72192532E-01 8.82326728E+00 -6.22535083E+00 -1.24977967E+00 6.48807702E+00 -4.36246548E+00 -1.66678962E+00 4.82010318E+00 -2.97000960E+00 4.60163011E+00 1.08125424E+01 -7.41111726E+00 8.22310438E+00 1.09889914E+01 -7.51552878E+00 1.02493632E+01 1.02062408E+01 -7.08229040E+00 9.14812941E-01 8.73681774E+00 -6.14814256E+00 -1.33669321E+00 6.45409977E+00 -4.37194630E+00 -1.89780696E+00 4.83907542E+00 -2.96331233E+00 4.66574641E+00 1.06923105E+01 -7.31693210E+00 8.28991168E+00 1.10168141E+01 -7.52925361E+00 1.03937500E+01 1.04001046E+01 -7.23717543E+00 9.49170966E-01 8.67323246E+00 -6.08940189E+00 -1.39755073E+00 6.43315616E+00 -4.37854644E+00 -2.05429372E+00 4.85992965E+00 -2.96702895E+00 4.71360866E+00 1.05959636E+01 -7.24315574E+00 8.33826463E+00 1.10393827E+01 -7.54491990E+00 1.04805211E+01 1.05375575E+01 -7.34370940E+00 9.70222673E-01 8.63893090E+00 -6.05583154E+00 -1.43158828E+00 6.42511460E+00 -4.38286137E+00 -2.13199352E+00 4.87372157E+00 -2.97300597E+00 4.74176774E+00 1.05367800E+01 -7.19901547E+00 8.36236743E+00 1.10560101E+01 -7.55976560E+00 1.05189449E+01 1.06086649E+01 -7.39628239E+00 9.77706398E-01 8.62901917E+00 -6.04382455E+00 -1.44654542E+00 6.42597015E+00 -4.38501060E+00 -2.15029145E+00 4.87773153E+00 -2.97684697E+00 4.75242790E+00 1.05112481E+01 -7.18103848E+00 8.36934943E+00 1.10680989E+01 -7.57331443E+00 1.05270740E+01 1.06271542E+01 -7.40672730E+00 9.76927032E-01 8.63292321E+00 -6.04437029E+00 -1.45001628E+00 6.43139217E+00 -4.38520386E+00 -2.13711178E+00 4.87498996E+00 -2.97870191E+00 4.75379805E+00 1.05074293E+01 -7.17973845E+00 8.36671473E+00 1.10753101E+01 -7.58446023E+00 1.05194092E+01 1.06171773E+01 -7.39428759E+00 9.74960709E-01 8.63712224E+00 -6.04704899E+00 -1.44947980E+00 6.43544098E+00 -4.38443864E+00 -2.12529618E+00 4.87173163E+00 -2.97927772E+00 4.75417729E+00 1.05102887E+01 -7.18295568E+00 8.36308188E+00 1.10772231E+01 -7.58895039E+00 1.05122770E+01 1.06074155E+01 -7.38409092E+00 9.75822908E-01 8.63532329E+00 -6.04562392E+00 -1.45159906E+00 6.43658170E+00 -4.38402405E+00 -2.12832403E+00 4.87115928E+00 -2.97979622E+00 4.75780929E+00 1.05076609E+01 -7.18155119E+00 8.36309087E+00 1.10780215E+01 -7.59000777E+00 1.05129209E+01 1.06104755E+01 -7.38575918E+00 9.76874874E-01 8.63256216E+00 -6.04373819E+00 -1.45415701E+00 6.43678975E+00 -4.38374047E+00 -2.13368212E+00 4.87144605E+00 -2.98023144E+00 4.76072042E+00 1.05040624E+01 -7.17916595E+00 8.36438298E+00 1.10786135E+01 -7.59003448E+00 1.05155818E+01 1.06157482E+01 -7.38985181E+00 9.77516835E-01 8.63009528E+00 -6.04244685E+00 -1.45667891E+00 6.43732507E+00 -4.38324163E+00 -2.13786071E+00 4.87157732E+00 -2.98072373E+00 4.76302969E+00 1.05007272E+01 -7.17703193E+00 8.36565070E+00 1.10791059E+01 -7.58977057E+00 1.05180633E+01 1.06203914E+01 -7.39354762E+00 9.77770756E-01 8.62736190E+00 -6.04172289E+00 -1.45980687E+00 6.43855132E+00 -4.38226450E+00 -2.14152857E+00 4.87146480E+00 -2.98142266E+00 4.76524065E+00 1.04968701E+01 -7.17467651E+00 8.36713754E+00 1.10795393E+01 -7.58895577E+00 1.05209074E+01 1.06254346E+01 -7.39772001E+00 9.77056555E-01 8.62640568E+00 -6.04279579E+00 -1.46150592E+00 6.44019720E+00 -4.38114402E+00 -2.14103724E+00 4.87092717E+00 -2.98195203E+00 4.76552152E+00 1.04951993E+01 -7.17382115E+00 8.36769552E+00 1.10794929E+01 -7.58776685E+00 1.05219905E+01 1.06269999E+01 -7.39928249E+00 9.76263556E-01 8.62686263E+00 -6.04459518E+00 -1.46150868E+00 6.44139178E+00 -4.38049214E+00 -2.13846624E+00 4.87050112E+00 -2.98214259E+00 4.76463826E+00 1.04953495E+01 -7.17392928E+00 8.36729470E+00 1.10790842E+01 -7.58672267E+00 1.05214993E+01 1.06260329E+01 -7.39888047E+00 9.75851527E-01 8.62739683E+00 -6.04602499E+00 -1.46106737E+00 6.44196828E+00 -4.38030988E+00 -2.13657310E+00 4.87040940E+00 -2.98210695E+00 4.76392637E+00 1.04956904E+01 -7.17385603E+00 8.36675398E+00 1.10787417E+01 -7.58601987E+00 1.05208295E+01 1.06250155E+01 -7.39844462E+00 Opt point 1 Gradient at each geome R N= 342 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 1.96225184E-03 -7.97258220E-04 -3.58118855E-03 -2.52599068E-03 1.00867099E-02 -2.14989986E-03 1.93738695E-03 -9.73560374E-03 4.49333288E-03 -9.81901609E-03 6.77388224E-04 1.59920430E-03 1.20213920E-02 7.51296677E-04 -1.46394898E-03 -3.57602399E-03 -9.82532801E-04 1.10250021E-03 1.12411816E-03 -1.55997957E-03 -2.69651029E-03 -1.24226772E-03 -7.29896688E-03 9.49271607E-03 1.08286050E-03 8.21381044E-03 -7.82864701E-03 -6.54226540E-03 7.26526876E-04 1.55553584E-03 7.87913073E-03 1.54453433E-03 -2.11690650E-03 -2.30157628E-03 -1.62592519E-03 1.59381189E-03 -7.46360461E-05 -2.13213270E-03 -1.37569403E-03 -1.56552945E-03 -1.44811645E-02 1.42289301E-02 2.04033068E-03 1.57569828E-02 -1.34259995E-02 1.42869415E-03 7.92760180E-04 9.78960480E-04 -1.61263686E-03 2.28416052E-03 -2.12084167E-03 -2.16222474E-04 -2.22060637E-03 1.71464457E-03 -5.28470991E-04 -1.94203758E-03 -8.60731131E-04 -9.98019645E-04 -6.62844492E-03 7.75096017E-03 1.58921534E-03 7.62134331E-03 -7.15642890E-03 4.15226145E-03 1.22347386E-03 3.09968790E-04 -5.29149896E-03 1.75892027E-03 -1.47126022E-03 1.07651280E-03 -2.03325494E-03 1.42749129E-03 -9.84835185E-04 -1.42437305E-03 -1.74293750E-04 1.14513934E-03 2.62977892E-03 -8.02493668E-04 -5.57210625E-04 -2.18649384E-03 1.16511751E-03 4.32614833E-03 1.90091792E-03 -7.94374414E-04 -5.78501371E-03 -2.33715161E-05 1.55379006E-04 1.85577185E-03 -8.96458435E-04 4.50665315E-04 -1.02166229E-03 -8.95065597E-04 2.02279290E-04 2.35388890E-03 4.43681643E-03 -3.27535562E-03 -1.84471622E-03 -4.34635570E-03 3.49309500E-03 2.45129304E-03 1.88157136E-03 -1.25177800E-03 -3.00062913E-03 -1.27517350E-03 1.10966077E-03 1.06182571E-03 1.98207009E-04 -2.77901442E-04 -7.01896954E-04 -3.56060374E-04 3.27513246E-04 2.04868903E-03 2.78183443E-03 -2.45153642E-03 -1.66928890E-03 -2.90334936E-03 2.56248066E-03 5.38176172E-04 1.32890412E-03 -1.16991942E-03 -3.19450889E-04 -1.54938987E-03 1.27767946E-03 1.03771534E-04 6.98061052E-04 -5.46217521E-04 -2.80428345E-04 6.02069821E-05 3.09155105E-04 9.77404902E-04 4.58715913E-04 -6.93071866E-04 -7.25891110E-04 -6.68786438E-04 7.13061205E-04 -5.79946530E-04 6.69093131E-04 -8.39162224E-04 9.10549505E-04 -1.22110020E-03 1.01008545E-03 -3.01688422E-04 7.01870610E-04 -5.00067671E-04 7.91165904E-05 3.03757693E-04 2.06160758E-04 -1.75052109E-05 -1.18293291E-03 6.86409598E-04 1.50538697E-04 9.69453872E-04 -7.17801846E-04 -1.04028231E-03 1.16813977E-04 -4.41848117E-04 1.14277362E-03 -6.72298919E-04 5.83883801E-04 -3.14641387E-04 4.65206284E-04 -3.16804194E-04 2.38935610E-04 3.46766999E-04 1.01526955E-04 -4.45528646E-04 -1.58674931E-03 1.08533671E-03 4.95931165E-04 1.42768471E-03 -1.13396156E-03 -8.58094482E-04 -1.84941790E-04 -1.27356985E-04 7.48505985E-04 -1.69218002E-04 1.68070109E-04 -1.79749632E-04 1.66457388E-04 -9.36152369E-05 1.64988270E-04 2.53611885E-04 8.21280946E-05 -2.74444685E-04 -9.54888868E-04 5.87656920E-04 3.03763121E-04 8.48529806E-04 -6.36462618E-04 -3.80671358E-04 -1.87951143E-04 -4.82306180E-05 2.48172915E-04 3.37028729E-05 -1.01078270E-05 -6.18082642E-05 6.99544725E-06 2.50160484E-05 4.62256564E-05 1.71106753E-04 1.14750904E-04 -7.24508582E-07 -2.78037943E-04 9.75419321E-06 3.01967240E-05 1.95538428E-04 -6.28928335E-05 -4.92132419E-05 -1.20500988E-04 -8.11778278E-05 -2.69495251E-05 6.16458321E-05 -2.89931201E-05 4.64895063E-07 -2.97520819E-05 4.85586840E-05 -1.99950179E-05 1.26919434E-04 1.40026133E-04 1.06763944E-04 -1.37036452E-05 -2.14451345E-04 -7.89407187E-05 -5.82343821E-05 1.58464169E-04 5.59062059E-05 -8.31780748E-05 -1.12327328E-04 -8.48361554E-05 5.41883616E-05 -1.38238990E-05 2.11017418E-05 -2.59916934E-05 4.21122703E-05 -6.76614640E-05 8.33732578E-05 1.55012215E-04 1.46671376E-04 1.22765074E-04 -3.10631617E-04 -1.23546800E-04 -1.79786873E-04 2.55434889E-04 1.10930395E-04 -5.47987092E-05 -1.34743004E-04 -9.73498946E-05 4.72148680E-05 1.76009821E-06 3.09563871E-05 -1.87676176E-05 3.31674194E-05 -1.06924143E-04 2.54774332E-05 1.58926790E-04 1.33080976E-04 1.85553586E-04 -3.10927673E-04 -1.19547321E-04 -2.16821348E-04 2.63358030E-04 1.31272781E-04 -2.57009620E-05 -1.53729799E-04 -6.69655154E-05 3.63732218E-05 2.39616518E-05 2.90832228E-05 -4.88193127E-06 1.84110015E-05 -9.96755163E-05 -1.47608313E-05 1.36593987E-04 4.03269312E-05 8.56791075E-05 -1.50990719E-04 -3.76689017E-05 -9.02071700E-05 1.18893068E-04 8.68380493E-05 -1.66374886E-05 -1.49983471E-04 -3.51637928E-06 2.87988533E-05 3.85363126E-05 1.36958168E-05 7.12752917E-06 6.95082295E-06 -5.29968897E-05 -1.67352388E-05 9.99752844E-05 -3.66202719E-05 -2.75836640E-05 6.08909209E-07 3.28155349E-05 3.65782162E-05 -1.65301034E-05 2.54514311E-05 -2.80955177E-05 -1.30568367E-04 3.54453649E-05 2.16920018E-05 4.43678449E-05 -4.09516906E-06 1.41442026E-05 2.14643226E-06 -5.02245716E-06 2.62353046E-07 6.68018255E-05 -6.32926264E-05 -7.08448562E-05 6.61572223E-05 5.64853286E-05 8.20278543E-05 -6.92117238E-05 -1.71326585E-05 -4.52683840E-05 -1.10050144E-04 4.12508701E-05 1.71801840E-05 4.43340512E-05 -1.22884565E-05 1.66428488E-05 1.96876916E-06 Optimization Number of geometries I N= 1 19