Title Card Required Freq RB3LYP LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 1 Number of electrons I 32 Number of alpha electrons I 16 Number of beta electrons I 16 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 16 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 402 200000 4 0 0 0 0 0 0 800000 1 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 2.630049777805398E+00 SCF Energy R -2.385588228267789E+02 Total Energy R -2.385588228267789E+02 RMS Force R 1.420720113759431E-07 RMS Density R 6.268375345429872E-10 Atomic numbers I N= 3 7 47 6 Nuclear charges R N= 3 7.00000000E+00 1.90000000E+01 6.00000000E+00 Current cartesian coordinates R N= 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+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 14 107 12 Real atomic weights R N= 3 1.40030740E+01 1.06905090E+02 1.20000000E+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 2 1 0 Nuclear ZEff R N= 3 -4.55000000E+00 -2.45340000E+02 -3.60000000E+00 Nuclear QMom R N= 3 2.04400000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 4.03761000E-01 -1.13570000E-01 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 3.87787850E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+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= 3 0 0 0 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 2 1 1 IBond I N= 6 2 3 1 0 1 0 RBond R N= 6 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 18 0 0 0 1 1 0 0 0 1 1 1 -2 -2 0 0 0 1 1 Number of primitives per shell I N= 18 7 2 1 4 1 3 4 1 3 2 1 3 1 7 2 1 4 1 Shell to atom map I N= 18 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 Primitive exponents R N= 48 5.90900000E+03 8.87500000E+02 2.04700000E+02 5.98400000E+01 2.00000000E+01 7.19300000E+00 2.68600000E+00 7.19300000E+00 7.00000000E-01 2.13300000E-01 2.67900000E+01 5.95600000E+00 1.70700000E+00 5.31400000E-01 1.65400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-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 Contraction coefficients R N= 48 1.18999955E-03 9.09899654E-03 4.41449832E-02 1.50463943E-01 3.56740864E-01 4.46532830E-01 1.45602945E-01 -1.60405033E-01 1.05821522E+00 1.00000000E+00 1.82539982E-02 1.16460989E-01 3.90177962E-01 6.37101939E-01 1.00000000E+00 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-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 Coordinates of each shell R N= 54 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 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 Alpha Orbital Energies R N= 40 -1.43183556E+01 -1.02021825E+01 -3.66462274E+00 -2.30655600E+00 -2.30265025E+00 -2.30265025E+00 -8.79377716E-01 -4.93011003E-01 -4.00134786E-01 -4.00134786E-01 -3.89069046E-01 -3.89038187E-01 -3.49515393E-01 -3.04203655E-01 -3.04203655E-01 -2.57744273E-01 -1.41582323E-01 -2.65319741E-02 -2.65319741E-02 3.24396876E-02 5.04802972E-02 5.04802972E-02 1.04039169E-01 1.04039169E-01 1.05761203E-01 2.09478650E-01 2.99424708E-01 3.71802345E-01 3.71802345E-01 5.30342564E-01 5.30472235E-01 5.52907832E-01 5.52907832E-01 6.50065526E-01 7.37637354E-01 7.37637354E-01 7.49121767E-01 8.36128531E-01 1.36808729E+00 2.24049179E+00 Alpha MO coefficients R N= 1600 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-1.27070163E-12 -3.55515616E-12 -1.23283004E-12 4.16996841E-03 -3.50535726E-03 -1.56255562E-13 -3.97024004E-01 3.33746167E-01 3.78855066E-12 6.82398155E-02 -5.73637277E-02 5.00096757E-12 5.26390245E-12 -3.05882212E-01 2.57130588E-01 1.87516872E-15 -3.94228086E-15 -1.11354130E-11 7.34875247E-01 -6.17750550E-01 -3.58197775E-15 7.29926122E-15 6.85687828E-13 -1.33578809E-11 1.62909583E-11 -4.58884192E-02 3.85747055E-02 6.25916472E-13 -5.53178967E-01 4.65013093E-01 2.80855859E-12 5.05886303E-02 3.95158788E-02 -7.43143743E-01 -1.21684627E-11 -2.55941231E-12 -1.12380540E-01 2.98903891E-11 6.32870139E-12 -1.10817575E-01 4.31318666E-02 1.90977412E-01 3.72175309E-01 4.94590562E-13 1.18952446E-13 4.10104122E-02 -1.28502023E-11 -2.90247382E-12 -7.54778965E-01 7.47085321E-12 1.91855624E-12 -2.74427224E-02 -5.54163569E-01 -6.39384237E-12 -1.34899029E-12 3.19203696E-15 -2.68667406E-16 1.19224650E+00 1.56475233E-11 3.30273047E-12 2.41075805E-15 6.19438459E-17 -6.26899509E-02 1.03734554E+00 -1.06119869E+00 -1.78214187E-13 1.81370535E-14 2.30402716E-01 -1.41524640E-11 -3.10491126E-12 -3.78446533E-01 3.14205703E-02 1.50697581E-02 -3.92380064E-01 4.70979703E-13 -1.23187125E-13 1.05081905E+00 -1.35488446E-12 5.29691292E-13 -1.18418752E-01 -3.43546436E-02 -1.33303998E-01 1.66432780E-01 -1.16494801E-13 1.06674261E-13 -3.14067389E-02 1.52523305E-12 -1.36267554E-12 1.15727333E-01 -1.74336206E-12 2.08174325E-12 -1.20553599E-01 1.90203864E-01 2.03429112E-13 -3.34921672E-14 1.34803059E-15 1.93192180E-16 -4.25237678E-01 -5.59481177E-13 1.29212176E-13 -4.04552882E-15 -2.06547343E-16 -9.35216370E-02 9.06721783E-01 -3.14707794E-01 -1.68467526E-13 2.61596971E-13 9.18354781E-01 1.03996439E-12 -8.29177324E-13 -1.87521108E-01 6.55004474E-02 -2.11342427E+00 4.74960707E+00 1.92659968E-13 1.56270951E-14 2.93575581E-02 -9.56580059E-13 1.52904090E-13 -7.64791904E-01 -1.64572446E-01 -4.16524120E-01 1.22829455E-01 -2.33116457E-13 9.04340774E-14 2.29211089E-02 2.62254338E-12 -1.13573711E-12 5.90421345E-01 -3.56261753E-12 1.93820261E-12 -2.17032965E-01 3.08379254E-02 7.62945394E-14 8.96508986E-15 -2.33993544E-15 1.62132845E-17 -3.93341348E-01 -2.78633948E-13 -3.10510283E-15 -4.72989129E-16 1.36166584E-16 -3.95949231E-02 4.10442422E-01 -2.77751858E+00 -2.72343571E-13 1.80290674E-13 -2.05670484E-01 1.22255153E-12 -5.38709774E-13 -1.22907028E+00 2.10415349E-02 2.18070424E-01 -1.72931895E+00 1.91853714E-13 5.91206101E-14 -4.23177867E-01 -1.20674585E-12 4.97720155E-14 5.18549706E+00 -1.95488572E+00 -3.02063097E+00 5.82817050E-01 -3.62582993E-13 9.34401148E-14 3.66031613E-01 4.04924056E-12 -1.32660094E-12 2.78866211E+00 -5.66219361E-12 2.56902768E-12 -6.95296207E-01 1.49927938E-01 7.24437791E-14 2.36321860E-14 -7.66539708E-15 1.57572170E-16 -1.21924223E+00 -3.08951348E-13 -5.34199418E-14 -6.44837670E-16 -1.60486821E-16 1.55747160E-02 3.05834317E-01 4.49088408E+00 -3.70316882E-13 2.18355002E-13 4.93285502E-01 1.71076543E-12 -6.12763385E-13 1.69940149E+00 Total SCF Density R N= 820 2.10122153E+00 -2.14283063E-01 5.15535031E-01 -1.95659857E-01 3.83536137E-01 3.82989668E-01 -7.55218267E-15 -1.49298104E-14 -2.46312174E-14 6.68545711E-01 6.20265692E-15 8.56634753E-15 -1.57470402E-13 -6.19361062E-14 6.68545711E-01 -6.95602248E-03 -1.08002745E-02 2.27980051E-01 -1.24581871E-15 6.15000704E-14 6.96716104E-01 5.56884241E-15 -2.14023372E-14 -6.43484019E-14 2.89073954E-01 8.42787686E-14 -9.99746562E-14 1.25147455E-01 -2.81739522E-15 1.74699382E-14 -6.45174350E-14 8.43153130E-14 2.89073954E-01 -1.08421265E-14 8.43480559E-14 1.25147455E-01 -5.91147160E-02 1.36356945E-01 1.39218149E-01 1.35215402E-12 -5.05147011E-13 9.19388597E-02 5.59805377E-13 -2.23474397E-13 5.67807519E-02 1.15730672E-02 -2.86471689E-02 -1.05708947E-02 -2.23645874E-15 7.43231201E-14 1.39873007E-02 -1.76154913E-15 3.03099262E-14 7.98986191E-03 1.98265206E+00 -4.37091849E-02 8.15392442E-02 1.69958129E-01 7.02340373E-14 1.24376240E-13 3.18840950E-01 -3.12661005E-14 2.59802234E-14 8.24699791E-02 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2.88384695E-13 8.27747410E-15 4.29251110E-13 -5.86635726E-15 8.12766845E-03 6.50165662E-14 8.87536043E-14 6.86536213E-03 6.36527127E-14 -1.87641084E-13 -7.57735339E-14 -7.99678722E-13 5.76278538E-02 5.22085072E-13 -3.36316974E-13 2.54480832E-02 7.91617326E-15 3.66329757E-14 4.11022304E-13 2.53909391E-13 6.53433012E-14 8.12766845E-03 4.29221657E-14 -1.36160155E-13 6.86536213E-03 1.23682937E-02 -2.62597253E-02 -5.50065943E-02 1.76254403E-12 -1.09660163E-12 -9.06804444E-02 7.78827840E-13 -4.72889745E-13 -2.22686695E-02 1.12598551E-02 -5.09993973E-02 -9.08452332E-03 -1.28796594E-13 6.95188432E-14 -2.29956696E-03 3.41583805E-14 -1.53023170E-13 1.50691945E-02 1.12023830E-13 -2.11447232E-13 -6.32382207E-13 1.78401289E-02 1.40201861E-12 -1.12980997E-12 7.69425681E-03 6.09276242E-13 -2.70875438E-13 -1.48832291E-14 -7.56634084E-13 -2.16665266E-13 -3.36576819E-03 -9.82913666E-14 -1.56830833E-13 1.45453736E-03 9.96670063E-14 2.49014561E-13 4.81864028E-04 -1.63102870E-13 4.78443328E-13 1.79835302E-13 1.40211683E-12 1.78401289E-02 -1.19841747E-12 6.09319068E-13 7.69425681E-03 -1.30140801E-13 -6.90017241E-14 -9.25158699E-13 -5.28238310E-13 -9.87215330E-14 -3.36576819E-03 -8.84337240E-14 9.96839128E-14 1.45453736E-03 8.29780191E-14 7.49380163E-14 4.81864028E-04 -5.98469741E-03 1.60297324E-02 1.10161060E-02 -1.77497068E-12 1.57453019E-12 -1.86873423E-02 -7.65162904E-13 6.90767031E-13 -3.01103741E-04 -5.00386257E-03 -1.67735952E-02 -1.18666132E-02 1.28486000E-13 -9.24908681E-14 -2.35414656E-03 -1.71853740E-13 5.64006086E-14 1.14364933E-03 -8.47353651E-15 2.61607379E-13 5.07158254E-03 2.56170096E-03 -6.38449098E-03 -8.55822890E-02 -2.70670229E-14 -3.25899019E-14 5.02599149E-02 8.49260381E-14 4.08124114E-15 -9.93334279E-02 -2.16090398E-03 -1.96617043E-01 -6.76063991E-02 5.19896458E-14 1.50671636E-14 -2.52566789E-02 -7.15370947E-13 -2.57164320E-13 3.96765723E-02 1.28274976E-12 5.57664345E-13 1.51064162E-02 1.47363609E+00 2.99698863E-16 1.29448251E-15 -1.82180662E-14 2.22717875E-02 -1.00552569E-14 6.74633243E-15 2.49491153E-02 -7.18450974E-15 2.67899026E-14 6.61527042E-15 -3.91016330E-15 -4.98110587E-14 -9.26939473E-03 -2.29131306E-16 7.31923728E-15 5.47910585E-02 -1.30982871E-14 -3.55908101E-15 -1.39718850E-03 5.36133347E-14 -6.01317470E-14 -1.27147466E-14 1.52367859E+00 2.20607841E-15 2.84622632E-15 -4.61503721E-14 -1.06522186E-14 2.22717875E-02 2.17503456E-14 -7.49426291E-15 2.49491153E-02 -1.26623903E-13 3.10764488E-14 6.12790469E-14 5.89242211E-14 -1.14751365E-16 -9.26939473E-03 1.27417775E-15 -1.35334266E-14 5.47910585E-02 -2.79625819E-13 5.34761061E-14 -1.39718850E-03 4.07253580E-13 -1.12255462E-14 -2.41233967E-15 1.52367859E+00 -4.55381802E-16 -4.75943535E-15 8.52880114E-15 2.43060026E-15 1.90920288E-15 -3.12481076E-15 3.71221465E-15 1.78173649E-15 8.03049971E-14 -2.81696945E-14 -4.47161475E-14 -1.09664732E-14 1.85833496E-15 2.38757065E-15 5.57733674E-15 -1.98189792E-14 -1.15766115E-14 6.00876918E-14 5.18379373E-15 1.88776901E-15 -2.08018734E-14 9.45636784E-15 -3.62858915E-17 2.40367216E-16 1.52805409E+00 2.62526352E-16 -1.50958317E-16 -3.09610453E-15 -1.83674661E-15 2.18868517E-15 -1.35348570E-15 -1.87559243E-15 3.92368235E-15 2.24432306E-15 9.88694767E-16 3.14661729E-15 -1.47341435E-15 -2.38579869E-15 2.01264808E-15 -5.94684280E-17 1.18174507E-14 -2.01185105E-14 1.17572300E-15 -1.73551598E-15 5.33414470E-15 2.03080515E-16 4.27595755E-16 -1.61670853E-16 -6.26525262E-17 -1.89623959E-16 1.52788300E+00 2.87100374E-03 -5.06957115E-03 -3.10774086E-02 -4.18419403E-13 1.71731681E-13 7.06655278E-03 -1.51147474E-13 7.95783190E-14 -3.09435499E-02 -7.85878191E-03 -6.02748139E-02 -1.92509637E-02 4.91427544E-14 -7.30308948E-15 -1.54534109E-02 -2.52494331E-13 -5.20631846E-14 1.28506256E-02 3.78273430E-13 1.52385632E-13 3.93964434E-03 4.30788639E-01 -2.09866359E-15 4.35831934E-14 -3.32395852E-14 1.37405538E-16 1.26183480E-01 1.57481811E-16 1.00430737E-15 -9.78742987E-15 5.22153270E-03 1.63591166E-14 -9.53252109E-15 6.51529654E-03 6.12992154E-15 3.27162305E-15 7.15956149E-16 -7.91195835E-15 -1.37446423E-14 -7.67193533E-03 -2.06349614E-15 3.91022498E-15 1.51131565E-02 -9.27494089E-16 -1.42233041E-15 -4.07555621E-04 1.34663324E-14 -1.40149933E-14 1.00308549E-14 4.23366195E-01 -7.44252275E-16 1.04196452E-15 -1.03675649E-15 4.09719444E-15 1.17650305E-01 8.73108625E-17 2.14810283E-15 -1.44767378E-14 1.61375768E-14 5.22153270E-03 -5.78657290E-15 6.02121248E-15 6.51529654E-03 -3.63007903E-14 8.31277106E-15 8.88208139E-15 1.24077117E-14 -2.04326666E-15 -7.67193533E-03 7.00222049E-17 -1.04815732E-15 1.51131565E-02 -7.47087574E-14 1.34256075E-14 -4.07555621E-04 1.12243057E-13 1.95427166E-15 -6.13880352E-16 4.23366195E-01 4.89209096E-16 9.35032852E-16 1.33198300E-14 -2.41115128E-16 1.17650305E-01 -1.08080520E-16 -1.38409847E-15 2.78680417E-15 -1.33306300E-15 -1.80311441E-15 -2.78881129E-16 1.59868367E-16 -5.14467367E-16 2.25540748E-14 -5.03515666E-15 -1.12042451E-14 -2.59459485E-15 3.10050904E-15 4.73695490E-17 1.63970939E-15 -5.59564756E-15 -3.38267560E-15 1.63179615E-14 1.36898433E-15 4.57870545E-16 -5.84208359E-15 -2.64914877E-15 3.68480674E-16 1.88880540E-16 4.20391378E-01 -5.02110755E-17 -1.06914073E-14 3.88293510E-16 1.73921445E-16 1.15656188E-01 -1.08308693E-17 1.02126205E-16 -6.31463419E-16 1.86778923E-15 -1.35600580E-15 5.64919119E-17 5.10472299E-16 2.37132505E-16 7.21124989E-16 -1.23368347E-16 1.14916726E-15 -3.18737200E-16 -4.83886889E-17 2.97415115E-15 -1.87128483E-17 3.46301268E-15 -5.67772622E-15 2.60026662E-16 -4.15306418E-16 1.41229038E-15 2.68645592E-17 7.44690351E-17 9.21533013E-17 3.52025516E-16 4.71190094E-16 4.20504500E-01 2.46026552E-17 -2.52657908E-16 3.56785437E-16 1.30170424E-16 1.15731397E-01 1.47840606E-02 -2.74252797E-02 4.47738421E-02 1.85573681E-14 -4.42581449E-14 1.03544806E-01 -1.10772111E-14 -3.50385406E-15 1.08838473E-02 -1.25426364E-03 1.53673529E-03 -2.19756448E-02 -1.08694019E-14 1.11942129E-14 1.10383796E-02 1.12024127E-13 -2.46043276E-13 -1.46496684E-02 -1.68246749E-13 5.91025301E-13 1.32041491E-02 -1.19823224E-02 8.14226056E-16 -1.37194842E-14 2.74069216E-16 -8.10484693E-18 -8.02756928E-03 -2.56372385E-15 -1.51415648E-15 5.50765711E-17 -5.21688596E-17 2.09754346E+00 -2.68884580E-02 4.27755543E-02 -1.11793387E-01 8.37534437E-14 -7.28631769E-14 -2.25453140E-01 8.06991791E-14 -6.49586146E-14 -1.46874281E-02 -3.44357755E-04 -2.02896248E-02 4.80011457E-02 1.35758791E-14 -1.28238431E-14 -2.72729564E-02 -2.47508237E-13 4.90757338E-13 3.81354403E-02 3.95886799E-13 -1.21973448E-12 -3.11026076E-02 3.46821313E-02 -9.86157982E-16 -1.04691515E-14 3.60716484E-15 3.51828982E-16 1.84399909E-02 6.26096330E-15 -7.59647762E-15 9.90604630E-16 1.87012520E-16 -1.97366204E-01 4.67246944E-01 2.00283442E-02 -4.65817452E-02 -1.21749766E-01 8.41788408E-13 1.94045412E-13 -1.60535484E-02 3.80670625E-13 2.46550399E-14 -4.66703300E-03 1.38104749E-02 8.97914520E-02 1.00156006E-01 -6.14317895E-14 -4.49512266E-14 2.29028391E-04 6.15175451E-15 8.88784536E-13 1.65633521E-02 7.18852018E-14 -2.10181828E-12 -4.99505639E-02 5.06512972E-03 2.10317882E-14 6.07485033E-14 5.94596282E-14 2.48907961E-15 9.53816280E-03 8.05359508E-15 5.61401546E-15 1.68080552E-14 9.36954285E-16 -2.40126703E-01 4.91625782E-01 6.21603036E-01 -6.87720116E-15 -5.74681967E-15 -2.64925028E-14 4.70027998E-01 -6.92183127E-15 -2.47156371E-14 2.03981836E-01 7.47816319E-14 9.45404118E-13 -1.74414569E-15 3.50776935E-14 -8.52499673E-13 -2.50098151E-02 4.05184072E-14 2.73084676E-14 4.30751090E-02 -5.58477201E-13 1.24043186E-12 1.24486090E-02 9.87137835E-13 -1.24759124E-12 1.43540583E-14 8.97309524E-02 -8.36758099E-15 1.70372898E-15 -2.07558433E-15 -2.83325777E-13 2.42599313E-02 1.10253264E-14 -9.19735426E-16 1.09933492E-15 5.74664098E-15 7.57432283E-14 6.01455986E-13 3.34063223E-01 1.93405515E-15 1.48632392E-14 -1.08590757E-13 -7.07723810E-15 4.70027998E-01 1.11093749E-14 7.46823867E-14 2.03981836E-01 -3.65110154E-13 5.14135727E-14 6.10696545E-14 2.08397512E-13 4.04423504E-14 -2.50098151E-02 2.30510138E-15 -5.58370424E-13 4.30751090E-02 -7.79868666E-13 9.87059018E-13 1.24486090E-02 1.13158004E-12 -9.34301058E-15 -8.34328808E-15 8.97309524E-02 2.25655528E-15 1.47719800E-15 1.26079981E-13 1.10651150E-14 2.42599313E-02 -1.00563223E-15 -9.51735756E-16 -9.34606536E-15 -9.95642558E-14 6.37947106E-14 2.05573812E-14 3.34063223E-01 -1.18193512E-01 2.83822951E-01 9.96887294E-02 2.70997261E-14 -9.50851550E-14 -4.54675414E-01 6.26899889E-14 2.12625532E-14 7.28856053E-03 -2.51695506E-02 -2.19302278E-01 -1.21816248E-01 2.04354699E-14 3.91484197E-14 -1.09234587E-02 -3.41619907E-13 -8.94512980E-13 3.89160408E-02 6.35276289E-13 2.11831546E-12 4.61689664E-02 -1.57338600E-02 -2.67849016E-15 -3.17707867E-14 3.85200656E-15 1.23839810E-15 -5.34586691E-03 5.51680072E-15 5.46512605E-15 3.33463357E-16 -2.86514676E-18 4.84338871E-02 -8.38869446E-02 -3.33183005E-01 3.24767874E-14 -3.10981395E-15 6.10212804E-01 -2.01701904E-14 3.41291188E-14 1.04775497E-13 9.83117020E-02 -2.26710859E-13 1.92059428E-13 4.27327954E-02 -8.17071020E-14 2.49198767E-13 1.87491079E-15 1.33409902E-13 -1.50065513E-13 -5.79245151E-03 2.69610024E-14 2.92152956E-14 9.24002507E-03 -1.35845212E-13 2.24238549E-13 2.59564447E-03 2.00479615E-13 -2.66081790E-13 -2.02527478E-13 2.54887173E-02 -1.09643841E-15 -4.22130149E-16 -5.36455513E-16 -1.21977402E-13 6.94307094E-03 2.79123191E-15 -4.05238606E-16 2.01841155E-16 3.71951088E-14 -6.74519801E-14 9.83294575E-14 7.02005717E-02 -1.53695678E-13 -9.47174026E-14 1.47815322E-02 2.49674608E-14 -6.69111374E-14 -5.33989595E-14 -2.26823622E-13 9.83117020E-02 1.63493007E-13 -8.17732926E-14 4.27327954E-02 -6.21279126E-14 2.13874287E-14 1.39757682E-13 1.18640803E-13 2.71579545E-14 -5.79245151E-03 1.22714717E-14 -1.35866480E-13 9.24002507E-03 -1.78808653E-13 2.00461462E-13 2.59564447E-03 2.07407730E-13 -8.21630774E-14 -2.13613239E-15 2.54887173E-02 2.25120476E-16 -2.37826419E-16 5.37332838E-15 2.50823481E-15 6.94307094E-03 -2.77182221E-16 -3.48251974E-16 -8.54573009E-14 1.52690556E-13 3.10392881E-13 -1.53801308E-13 7.02005717E-02 -2.95623367E-13 -6.51525673E-14 1.47815322E-02 -6.13225671E-03 3.09636163E-02 1.91784158E-02 6.13926660E-13 -2.00976629E-13 -6.30616966E-02 2.70188714E-13 -7.09677275E-14 -1.75335655E-03 -8.19101724E-04 -4.44597186E-02 -2.92753902E-02 -4.70381437E-14 2.10455611E-14 4.14710996E-03 1.35613802E-14 -2.54061946E-13 3.94462801E-03 9.78061499E-14 5.60592850E-13 1.26577401E-02 -1.36755136E-02 9.77271927E-15 -5.21756841E-14 2.18455065E-14 9.78986320E-16 -5.11630240E-03 2.22485492E-15 -1.07954825E-14 5.89213647E-15 1.81427408E-16 3.71651929E-02 -7.92694135E-02 -1.29181563E-01 4.31363650E-13 -1.24515106E-13 1.23165878E-01 7.97128188E-14 -1.05307497E-13 3.40690819E-02 Cartesian Gradient R N= 9 2.91191530E-13 6.13512985E-13 -3.02550806E-07 -6.55274320E-13 -5.36321893E-13 2.35491626E-09 3.64082791E-13 -3.39160964E-14 3.00195889E-07 Cartesian Force Constants R N= 45 6.65840300E-03 7.77748515E-08 6.65848749E-03 4.02609954E-08 1.50845562E-07 1.12382840E+00 -2.42592742E-03 -1.05660064E-08 -1.25170823E-08 8.63179694E-04 -9.76410245E-09 -2.42590204E-03 -4.32518163E-08 -5.89347995E-10 8.63158120E-04 9.05578326E-08 -5.94629938E-09 -1.22313368E-01 -2.50536370E-08 1.49020888E-09 1.21892885E-01 -4.23247542E-03 -6.72161073E-08 -2.77243435E-08 1.56274774E-03 1.03528714E-08 -6.55052239E-08 2.66972752E-03 -6.80141213E-08 -4.23258531E-03 -1.07595686E-07 1.11545485E-08 1.56274393E-03 4.45976020E-09 5.68674141E-08 2.66984122E-03 -1.30821239E-07 -1.44900009E-07 -1.00151503E+00 3.75734162E-08 4.17629227E-08 4.20483112E-04 9.32292810E-08 1.03135357E-07 1.00109454E+00 Dipole Moment R N= 3 6.28522738E-13 2.34785647E-12 3.08971001E+00 Dipole Derivatives R N= 27 -4.57179884E-01 -3.56299558E-06 -5.41568444E-06 -2.56934587E-06 -4.57177245E-01 -1.09358576E-06 -3.44875347E-06 -9.50000582E-06 -1.21672900E+00 6.71298237E-01 3.12126987E-07 1.48455243E-06 3.61633002E-08 6.71293987E-01 3.85616138E-07 -5.10270066E-06 4.89776851E-07 6.48441505E-01 -2.14118363E-01 3.25111052E-06 3.93165333E-06 2.53328804E-06 -2.14116752E-01 7.08178509E-07 8.55112802E-06 9.00993827E-06 5.68287492E-01 Polarizability R N= 6 2.59313058E+01 -8.92286806E-05 2.59320877E+01 -2.71163793E-04 -5.66221019E-05 7.43805467E+01 QEq coupling tensors R N= 18 7.38607056E-03 -3.34233666E-13 7.38607056E-03 1.57199187E-13 2.90793309E-13 -1.47721411E-02 -7.81742906E-02 -2.27467662E-14 -7.81742906E-02 -1.25700752E-14 -4.62757482E-14 1.56348581E-01 -2.86591747E-01 1.27988527E-14 -2.86591747E-01 1.95064215E-14 -7.65991887E-14 5.73183494E-01 Mulliken Charges R N= 3 -3.46835442E-01 4.85568571E-01 -1.38733129E-01 Optimization MaxStp I 2 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= 2 -2.38558823E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87787850E+00 0.00000000E+00 0.00000000E+00 -2.27617741E+00 Opt point 1 Gradient at each geome R N= 9 2.91191530E-13 6.13512985E-13 -3.02550806E-07 -6.55274320E-13 -5.36321893E-13 2.35491626E-09 3.64082791E-13 -3.39160964E-14 3.00195889E-07 Optimization Number of geometries I N= 1 1