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 18 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 0 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 2.630049777802770E+00 SCF Energy R -2.385588228267780E+02 Total Energy R -2.385588228267780E+02 RMS Force R 1.420919503190580E-07 RMS Density R 6.247766168060584E-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 -2.81005375E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+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 -2.81005375E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+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 -2.81005375E+00 0.00000000E+00 0.00000000E+00 -2.81005375E+00 0.00000000E+00 0.00000000E+00 -2.81005375E+00 0.00000000E+00 0.00000000E+00 -2.81005375E+00 0.00000000E+00 0.00000000E+00 -2.81005375E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+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 -2.65319740E-02 -2.65319740E-02 3.24396877E-02 5.04802973E-02 5.04802973E-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= 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.28140930E-01 0.00000000E+00 0.00000000E+00 -4.06431954E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.36680428E-01 0.00000000E+00 0.00000000E+00 1.15208860E+00 0.00000000E+00 0.00000000E+00 -9.79475089E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.11259912E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.92343609E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.40950228E-01 0.00000000E+00 0.00000000E+00 4.54116593E-01 0.00000000E+00 0.00000000E+00 -3.55473192E-02 7.91372176E-02 1.18571964E-01 0.00000000E+00 0.00000000E+00 3.55248170E-02 0.00000000E+00 0.00000000E+00 1.21399486E+00 9.36610297E-02 2.73248214E-01 -1.29922677E+00 0.00000000E+00 0.00000000E+00 -4.62133776E-02 0.00000000E+00 0.00000000E+00 1.79764665E+00 0.00000000E+00 0.00000000E+00 -7.27109516E-01 -1.35663851E-01 0.00000000E+00 0.00000000E+00 -6.45144274E-14 0.00000000E+00 -2.37523562E-01 0.00000000E+00 0.00000000E+00 7.98860482E-14 0.00000000E+00 -1.88387604E-03 3.95216654E-02 1.06148153E+00 0.00000000E+00 0.00000000E+00 2.56768261E-02 0.00000000E+00 0.00000000E+00 4.81831343E-01 8.95235757E-02 -1.20195994E-01 -1.46426147E+00 0.00000000E+00 0.00000000E+00 -2.12125150E-01 0.00000000E+00 0.00000000E+00 1.36349652E+00 2.06366922E-01 7.13903710E-01 -1.19086825E+00 0.00000000E+00 0.00000000E+00 1.76089380E-01 0.00000000E+00 0.00000000E+00 -1.57642425E-01 0.00000000E+00 0.00000000E+00 4.23719581E-01 2.13901056E-01 0.00000000E+00 0.00000000E+00 -5.43143511E-14 0.00000000E+00 -3.57313075E-01 0.00000000E+00 0.00000000E+00 7.56618399E-14 0.00000000E+00 -5.75181777E-02 2.43117360E-01 1.84121817E+00 0.00000000E+00 0.00000000E+00 1.74572643E-01 0.00000000E+00 0.00000000E+00 1.06329144E+00 3.91082585E-02 -1.81161869E-02 -1.30240634E+00 0.00000000E+00 0.00000000E+00 2.80402857E-01 0.00000000E+00 0.00000000E+00 -4.16107639E-03 -1.29336129E-01 -3.54751390E-01 1.56969999E-01 0.00000000E+00 0.00000000E+00 -6.10005416E-02 0.00000000E+00 0.00000000E+00 3.63372259E-01 0.00000000E+00 0.00000000E+00 -1.19840651E-01 -1.63373804E-01 0.00000000E+00 0.00000000E+00 -3.37866176E-16 0.00000000E+00 2.24499727E-01 0.00000000E+00 0.00000000E+00 -3.00683799E-15 0.00000000E+00 -4.34096389E-02 -9.65829786E-02 1.05527985E+00 0.00000000E+00 0.00000000E+00 -2.43731487E-01 0.00000000E+00 0.00000000E+00 1.67316867E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.09929920E-01 0.00000000E+00 0.00000000E+00 -7.50812780E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98591837E-03 0.00000000E+00 0.00000000E+00 2.75603282E-02 0.00000000E+00 0.00000000E+00 -1.87954332E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.56748359E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.12305788E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.92683321E-01 0.00000000E+00 0.00000000E+00 1.16907183E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.09929920E-01 0.00000000E+00 0.00000000E+00 -7.50812780E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98591837E-03 0.00000000E+00 0.00000000E+00 2.75603282E-02 0.00000000E+00 0.00000000E+00 -1.87954332E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.56748359E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.12305788E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.92683321E-01 0.00000000E+00 0.00000000E+00 1.16907183E+00 0.00000000E+00 0.00000000E+00 -1.60829106E-15 -2.16933193E-14 7.65148194E-14 0.00000000E+00 0.00000000E+00 1.11822465E-14 0.00000000E+00 0.00000000E+00 -1.57034380E-13 -2.20634103E-14 -7.03641555E-14 1.53749540E-13 0.00000000E+00 0.00000000E+00 -8.09075519E-15 0.00000000E+00 0.00000000E+00 -9.90973404E-14 0.00000000E+00 0.00000000E+00 3.29033649E-14 5.95799609E-15 0.00000000E+00 0.00000000E+00 -6.74425086E-01 0.00000000E+00 1.26980077E-14 0.00000000E+00 0.00000000E+00 1.07751944E+00 0.00000000E+00 1.05355745E-14 -1.33589133E-13 -4.27453024E-14 0.00000000E+00 0.00000000E+00 4.05494582E-15 0.00000000E+00 0.00000000E+00 -8.11827821E-14 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 0.00000000E+00 -6.74488501E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07750199E+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 6.13884042E-01 0.00000000E+00 0.00000000E+00 -6.59154392E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95969657E-02 0.00000000E+00 0.00000000E+00 7.39866543E-02 0.00000000E+00 0.00000000E+00 -4.54743643E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.27380919E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.74535285E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.23319915E-01 0.00000000E+00 0.00000000E+00 5.80560600E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.13884042E-01 0.00000000E+00 0.00000000E+00 -6.59154392E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95969657E-02 0.00000000E+00 0.00000000E+00 7.39866543E-02 0.00000000E+00 0.00000000E+00 -4.54743643E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.27380919E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.74535285E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.23319915E-01 0.00000000E+00 0.00000000E+00 5.80560600E-01 0.00000000E+00 0.00000000E+00 8.31818095E-02 -3.74488423E-01 -1.19838235E+00 0.00000000E+00 0.00000000E+00 1.71141459E-01 0.00000000E+00 0.00000000E+00 6.36482332E-01 1.11244492E-02 1.19909360E-01 -2.83744764E-01 0.00000000E+00 0.00000000E+00 5.74690422E-02 0.00000000E+00 0.00000000E+00 -1.60113841E-01 0.00000000E+00 0.00000000E+00 3.38736497E-01 -2.39306568E-01 0.00000000E+00 0.00000000E+00 3.08655943E-14 0.00000000E+00 4.12072018E-01 0.00000000E+00 0.00000000E+00 -5.35680773E-14 0.00000000E+00 4.09095254E-02 -1.02967169E+00 2.44974424E+00 0.00000000E+00 0.00000000E+00 8.76597307E-01 0.00000000E+00 0.00000000E+00 1.73114034E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.34002496E-01 0.00000000E+00 0.00000000E+00 1.75284580E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.44758351E-03 0.00000000E+00 0.00000000E+00 -5.18666139E-01 0.00000000E+00 0.00000000E+00 8.91474603E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.99599884E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.60029880E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.99479351E-02 0.00000000E+00 0.00000000E+00 -7.22664615E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.34002496E-01 0.00000000E+00 0.00000000E+00 1.75284580E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.44758351E-03 0.00000000E+00 0.00000000E+00 -5.18666139E-01 0.00000000E+00 0.00000000E+00 8.91474603E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.99599884E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.60029880E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.99479351E-02 0.00000000E+00 0.00000000E+00 -7.22664615E-01 0.00000000E+00 0.00000000E+00 5.05886303E-02 3.95158788E-02 -7.43143743E-01 0.00000000E+00 0.00000000E+00 -1.12380540E-01 0.00000000E+00 0.00000000E+00 -1.10817575E-01 4.31318666E-02 1.90977412E-01 3.72175309E-01 0.00000000E+00 0.00000000E+00 4.10104122E-02 0.00000000E+00 0.00000000E+00 -7.54778964E-01 0.00000000E+00 0.00000000E+00 -2.74427224E-02 -5.54163569E-01 0.00000000E+00 0.00000000E+00 -3.33664547E-14 0.00000000E+00 1.19224650E+00 0.00000000E+00 0.00000000E+00 5.19955694E-14 0.00000000E+00 -6.26899509E-02 1.03734554E+00 -1.06119869E+00 0.00000000E+00 0.00000000E+00 2.30402716E-01 0.00000000E+00 0.00000000E+00 -3.78446533E-01 3.14205703E-02 1.50697581E-02 -3.92380064E-01 0.00000000E+00 0.00000000E+00 1.05081905E+00 0.00000000E+00 0.00000000E+00 -1.18418752E-01 -3.43546436E-02 -1.33303998E-01 1.66432780E-01 0.00000000E+00 0.00000000E+00 -3.14067389E-02 0.00000000E+00 0.00000000E+00 1.15727333E-01 0.00000000E+00 0.00000000E+00 -1.20553599E-01 1.90203864E-01 0.00000000E+00 0.00000000E+00 -8.46304242E-15 0.00000000E+00 -4.25237678E-01 0.00000000E+00 0.00000000E+00 1.52182946E-14 0.00000000E+00 -9.35216370E-02 9.06721783E-01 -3.14707794E-01 0.00000000E+00 0.00000000E+00 9.18354781E-01 0.00000000E+00 0.00000000E+00 -1.87521108E-01 6.55004474E-02 -2.11342427E+00 4.74960707E+00 0.00000000E+00 0.00000000E+00 2.93575581E-02 0.00000000E+00 0.00000000E+00 -7.64791904E-01 -1.64572446E-01 -4.16524120E-01 1.22829455E-01 0.00000000E+00 0.00000000E+00 2.29211089E-02 0.00000000E+00 0.00000000E+00 5.90421345E-01 0.00000000E+00 0.00000000E+00 -2.17032965E-01 3.08379254E-02 0.00000000E+00 0.00000000E+00 1.56067978E-15 0.00000000E+00 -3.93341348E-01 0.00000000E+00 0.00000000E+00 -1.02691922E-15 0.00000000E+00 -3.95949231E-02 4.10442422E-01 -2.77751858E+00 0.00000000E+00 0.00000000E+00 -2.05670484E-01 0.00000000E+00 0.00000000E+00 -1.22907028E+00 2.10415349E-02 2.18070424E-01 -1.72931895E+00 0.00000000E+00 0.00000000E+00 -4.23177867E-01 0.00000000E+00 0.00000000E+00 5.18549706E+00 -1.95488572E+00 -3.02063097E+00 5.82817050E-01 0.00000000E+00 0.00000000E+00 3.66031613E-01 0.00000000E+00 0.00000000E+00 2.78866211E+00 0.00000000E+00 0.00000000E+00 -6.95296207E-01 1.49927938E-01 0.00000000E+00 0.00000000E+00 2.13379540E-16 0.00000000E+00 -1.21924223E+00 0.00000000E+00 0.00000000E+00 1.43402653E-16 0.00000000E+00 1.55747160E-02 3.05834317E-01 4.49088408E+00 0.00000000E+00 0.00000000E+00 4.93285502E-01 0.00000000E+00 0.00000000E+00 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.68545711E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.68545711E-01 -6.95602249E-03 -1.08002745E-02 2.27980051E-01 0.00000000E+00 0.00000000E+00 6.96716104E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.89073954E-01 0.00000000E+00 0.00000000E+00 1.25147455E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.89073954E-01 0.00000000E+00 0.00000000E+00 1.25147455E-01 -5.91147160E-02 1.36356945E-01 1.39218149E-01 0.00000000E+00 0.00000000E+00 9.19388597E-02 0.00000000E+00 0.00000000E+00 5.67807519E-02 1.15730672E-02 -2.86471689E-02 -1.05708947E-02 0.00000000E+00 0.00000000E+00 1.39873007E-02 0.00000000E+00 0.00000000E+00 7.98986191E-03 1.98265206E+00 -4.37091849E-02 8.15392442E-02 1.69958129E-01 0.00000000E+00 0.00000000E+00 3.18840950E-01 0.00000000E+00 0.00000000E+00 8.24699791E-02 -1.50888304E-02 2.11400804E-01 1.23155673E-02 -3.33530197E-02 -6.01346304E-03 0.00000000E+00 0.00000000E+00 8.00969565E-02 0.00000000E+00 0.00000000E+00 8.92214892E-03 1.20783650E-02 5.91921849E-02 3.09444418E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.18753563E-02 0.00000000E+00 0.00000000E+00 -1.41468791E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.99769279E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.18753563E-02 0.00000000E+00 0.00000000E+00 -1.41468791E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.99769279E+00 -2.81903824E-02 6.09065461E-02 6.96907788E-02 0.00000000E+00 0.00000000E+00 6.52617920E-02 0.00000000E+00 0.00000000E+00 4.16384786E-02 -4.53578448E-04 5.87911050E-02 2.60868996E-03 0.00000000E+00 0.00000000E+00 2.01572270E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.76278538E-02 0.00000000E+00 0.00000000E+00 2.54480832E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.12766845E-03 0.00000000E+00 0.00000000E+00 6.86536213E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.76278538E-02 0.00000000E+00 0.00000000E+00 2.54480832E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.12766845E-03 0.00000000E+00 0.00000000E+00 6.86536213E-03 1.23682937E-02 -2.62597253E-02 -5.50065943E-02 0.00000000E+00 0.00000000E+00 -9.06804444E-02 0.00000000E+00 0.00000000E+00 -2.22686695E-02 1.12598551E-02 -5.09993973E-02 -9.08452332E-03 0.00000000E+00 0.00000000E+00 -2.29956696E-03 0.00000000E+00 0.00000000E+00 1.50691945E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.78401289E-02 0.00000000E+00 0.00000000E+00 7.69425680E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.36576819E-03 0.00000000E+00 0.00000000E+00 1.45453736E-03 0.00000000E+00 0.00000000E+00 4.81864027E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.78401289E-02 0.00000000E+00 0.00000000E+00 7.69425680E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.36576819E-03 0.00000000E+00 0.00000000E+00 1.45453736E-03 0.00000000E+00 0.00000000E+00 4.81864027E-04 -5.98469741E-03 1.60297324E-02 1.10161060E-02 0.00000000E+00 0.00000000E+00 -1.86873423E-02 0.00000000E+00 0.00000000E+00 -3.01103743E-04 -5.00386257E-03 -1.67735952E-02 -1.18666132E-02 0.00000000E+00 0.00000000E+00 -2.35414656E-03 0.00000000E+00 0.00000000E+00 1.14364933E-03 0.00000000E+00 0.00000000E+00 5.07158254E-03 2.56170096E-03 -6.38449098E-03 -8.55822890E-02 0.00000000E+00 0.00000000E+00 5.02599149E-02 0.00000000E+00 0.00000000E+00 -9.93334279E-02 -2.16090398E-03 -1.96617043E-01 -6.76063991E-02 0.00000000E+00 0.00000000E+00 -2.52566789E-02 0.00000000E+00 0.00000000E+00 3.96765723E-02 0.00000000E+00 0.00000000E+00 1.51064162E-02 1.47363609E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.22717875E-02 0.00000000E+00 0.00000000E+00 2.49491153E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.26939473E-03 0.00000000E+00 0.00000000E+00 5.47910585E-02 0.00000000E+00 0.00000000E+00 -1.39718850E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.52367859E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.22717875E-02 0.00000000E+00 0.00000000E+00 2.49491153E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.26939473E-03 0.00000000E+00 0.00000000E+00 5.47910585E-02 0.00000000E+00 0.00000000E+00 -1.39718850E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.52367859E+00 6.99684111E-16 4.54897456E-15 -4.22014140E-14 0.00000000E+00 0.00000000E+00 -2.20288211E-15 0.00000000E+00 0.00000000E+00 6.08757816E-14 1.84556349E-15 1.23323679E-14 -4.77621741E-14 0.00000000E+00 0.00000000E+00 1.49364599E-15 0.00000000E+00 0.00000000E+00 4.48694034E-14 0.00000000E+00 0.00000000E+00 -5.11166625E-15 -7.47019107E-15 0.00000000E+00 0.00000000E+00 1.52805409E+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 0.00000000E+00 0.00000000E+00 1.52788300E+00 2.87100374E-03 -5.06957115E-03 -3.10774086E-02 0.00000000E+00 0.00000000E+00 7.06655278E-03 0.00000000E+00 0.00000000E+00 -3.09435499E-02 -7.85878191E-03 -6.02748139E-02 -1.92509637E-02 0.00000000E+00 0.00000000E+00 -1.54534109E-02 0.00000000E+00 0.00000000E+00 1.28506256E-02 0.00000000E+00 0.00000000E+00 3.93964434E-03 4.30788639E-01 0.00000000E+00 0.00000000E+00 -6.55674100E-15 0.00000000E+00 1.26183480E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.22153270E-03 0.00000000E+00 0.00000000E+00 6.51529654E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.67193533E-03 0.00000000E+00 0.00000000E+00 1.51131565E-02 0.00000000E+00 0.00000000E+00 -4.07555621E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23366195E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.17650305E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.22153270E-03 0.00000000E+00 0.00000000E+00 6.51529654E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.67193533E-03 0.00000000E+00 0.00000000E+00 1.51131565E-02 0.00000000E+00 0.00000000E+00 -4.07555621E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23366195E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.17650305E-01 -7.67880167E-16 2.76906373E-15 -1.06733137E-14 0.00000000E+00 0.00000000E+00 -7.53667238E-16 0.00000000E+00 0.00000000E+00 1.66551340E-14 7.88976973E-16 2.30154870E-15 -1.38858772E-14 0.00000000E+00 0.00000000E+00 1.62290454E-16 0.00000000E+00 0.00000000E+00 1.24416541E-14 0.00000000E+00 0.00000000E+00 -1.12761519E-15 4.24240668E-15 0.00000000E+00 0.00000000E+00 4.20391378E-01 0.00000000E+00 -2.25570698E-17 0.00000000E+00 0.00000000E+00 1.15656188E-01 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 0.00000000E+00 4.20504500E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15731397E-01 1.47840606E-02 -2.74252797E-02 4.47738421E-02 0.00000000E+00 0.00000000E+00 1.03544806E-01 0.00000000E+00 0.00000000E+00 1.08838473E-02 -1.25426364E-03 1.53673529E-03 -2.19756448E-02 0.00000000E+00 0.00000000E+00 1.10383796E-02 0.00000000E+00 0.00000000E+00 -1.46496684E-02 0.00000000E+00 0.00000000E+00 1.32041491E-02 -1.19823224E-02 0.00000000E+00 0.00000000E+00 -1.03702267E-15 0.00000000E+00 -8.02756928E-03 0.00000000E+00 0.00000000E+00 3.26489208E-16 0.00000000E+00 2.09754346E+00 -2.68884580E-02 4.27755543E-02 -1.11793387E-01 0.00000000E+00 0.00000000E+00 -2.25453140E-01 0.00000000E+00 0.00000000E+00 -1.46874281E-02 -3.44357756E-04 -2.02896248E-02 4.80011457E-02 0.00000000E+00 0.00000000E+00 -2.72729564E-02 0.00000000E+00 0.00000000E+00 3.81354403E-02 0.00000000E+00 0.00000000E+00 -3.11026076E-02 3.46821313E-02 0.00000000E+00 0.00000000E+00 -1.92682461E-15 0.00000000E+00 1.84399909E-02 0.00000000E+00 0.00000000E+00 -1.71784997E-15 0.00000000E+00 -1.97366204E-01 4.67246944E-01 2.00283442E-02 -4.65817452E-02 -1.21749766E-01 0.00000000E+00 0.00000000E+00 -1.60535484E-02 0.00000000E+00 0.00000000E+00 -4.66703300E-03 1.38104749E-02 8.97914520E-02 1.00156006E-01 0.00000000E+00 0.00000000E+00 2.29028390E-04 0.00000000E+00 0.00000000E+00 1.65633521E-02 0.00000000E+00 0.00000000E+00 -4.99505639E-02 5.06512972E-03 0.00000000E+00 0.00000000E+00 8.33148631E-14 0.00000000E+00 9.53816280E-03 0.00000000E+00 0.00000000E+00 2.08274776E-14 0.00000000E+00 -2.40126703E-01 4.91625782E-01 6.21603036E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.70027998E-01 0.00000000E+00 0.00000000E+00 2.03981836E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.50098151E-02 0.00000000E+00 0.00000000E+00 4.30751090E-02 0.00000000E+00 0.00000000E+00 1.24486089E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.97309524E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.42599313E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.34063223E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.70027998E-01 0.00000000E+00 0.00000000E+00 2.03981836E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.50098151E-02 0.00000000E+00 0.00000000E+00 4.30751090E-02 0.00000000E+00 0.00000000E+00 1.24486089E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.97309524E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.42599313E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.34063223E-01 -1.18193512E-01 2.83822951E-01 9.96887294E-02 0.00000000E+00 0.00000000E+00 -4.54675414E-01 0.00000000E+00 0.00000000E+00 7.28856053E-03 -2.51695506E-02 -2.19302278E-01 -1.21816248E-01 0.00000000E+00 0.00000000E+00 -1.09234587E-02 0.00000000E+00 0.00000000E+00 3.89160409E-02 0.00000000E+00 0.00000000E+00 4.61689664E-02 -1.57338600E-02 0.00000000E+00 0.00000000E+00 4.08419577E-15 0.00000000E+00 -5.34586691E-03 0.00000000E+00 0.00000000E+00 3.14669910E-15 0.00000000E+00 4.84338871E-02 -8.38869446E-02 -3.33183005E-01 0.00000000E+00 0.00000000E+00 6.10212804E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.83117020E-02 0.00000000E+00 0.00000000E+00 4.27327954E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.79245151E-03 0.00000000E+00 0.00000000E+00 9.24002507E-03 0.00000000E+00 0.00000000E+00 2.59564447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.54887173E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.94307094E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.02005716E-02 0.00000000E+00 0.00000000E+00 1.47815322E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.83117020E-02 0.00000000E+00 0.00000000E+00 4.27327954E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.79245151E-03 0.00000000E+00 0.00000000E+00 9.24002507E-03 0.00000000E+00 0.00000000E+00 2.59564447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.54887173E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.94307094E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.02005716E-02 0.00000000E+00 0.00000000E+00 1.47815322E-02 -6.13225671E-03 3.09636163E-02 1.91784158E-02 0.00000000E+00 0.00000000E+00 -6.30616966E-02 0.00000000E+00 0.00000000E+00 -1.75335655E-03 -8.19101723E-04 -4.44597186E-02 -2.92753902E-02 0.00000000E+00 0.00000000E+00 4.14710996E-03 0.00000000E+00 0.00000000E+00 3.94462801E-03 0.00000000E+00 0.00000000E+00 1.26577401E-02 -1.36755136E-02 0.00000000E+00 0.00000000E+00 3.91182497E-14 0.00000000E+00 -5.11630240E-03 0.00000000E+00 0.00000000E+00 1.12362620E-14 0.00000000E+00 3.71651929E-02 -7.92694135E-02 -1.29181563E-01 0.00000000E+00 0.00000000E+00 1.23165878E-01 0.00000000E+00 0.00000000E+00 3.40690819E-02 Cartesian Gradient R N= 9 0.00000000E+00 0.00000000E+00 -3.02592700E-07 0.00000000E+00 0.00000000E+00 2.35410802E-09 0.00000000E+00 0.00000000E+00 3.00238600E-07 Cartesian Force Constants R N= 45 6.65828348E-03 3.73933295E-08 6.65840931E-03 5.90553768E-08 -6.76409622E-08 1.12382841E+00 -2.42590730E-03 4.67599210E-09 -1.73036927E-08 8.63177381E-04 -1.25527147E-08 -2.42590608E-03 1.85491470E-08 -6.84834869E-10 8.63166823E-04 8.03227976E-08 -2.12564544E-08 -1.22313364E-01 -2.30771817E-08 5.73626566E-09 1.21892890E-01 -4.23237603E-03 -4.20721056E-08 -4.17480298E-08 1.56272993E-03 1.32367415E-08 -5.72527787E-08 2.66964594E-03 -2.48422040E-08 -4.23250308E-03 4.90874119E-08 -3.99176106E-09 1.56273928E-03 1.55249355E-08 2.88375572E-08 2.66976365E-03 -1.39375825E-07 8.88981376E-08 -1.00151504E+00 4.03788648E-08 -2.42859057E-08 4.20474445E-04 9.90004690E-08 -6.46125755E-08 1.00109457E+00 Dipole Moment R N= 3 0.00000000E+00 0.00000000E+00 3.08971001E+00 Dipole Derivatives R N= 27 -4.57179917E-01 -1.27115288E-06 1.20680489E-06 -3.11126734E-07 -4.57173818E-01 -2.98882858E-07 -4.66851972E-06 5.69983960E-06 -1.21672923E+00 6.71298687E-01 -5.87485998E-07 -3.23546699E-07 2.69683799E-07 6.71294509E-01 8.02027658E-08 -5.98133264E-06 1.46964497E-06 6.48441183E-01 -2.14118781E-01 1.85862708E-06 -8.83617173E-07 4.15575164E-08 -2.14120702E-01 2.18842791E-07 1.06501489E-05 -7.16949424E-06 5.68288050E-01 Polarizability R N= 6 2.59308905E+01 4.34232429E-05 2.59322889E+01 1.67553727E-05 -2.11950207E-05 7.43805319E+01 QEq coupling tensors R N= 18 7.38607056E-03 0.00000000E+00 7.38607056E-03 0.00000000E+00 0.00000000E+00 -1.47721411E-02 -7.81742906E-02 0.00000000E+00 -7.81742906E-02 0.00000000E+00 0.00000000E+00 1.56348581E-01 -2.86591747E-01 0.00000000E+00 -2.86591747E-01 0.00000000E+00 0.00000000E+00 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 -2.81005375E+00 0.00000000E+00 0.00000000E+00 1.06782475E+00 0.00000000E+00 0.00000000E+00 -5.08623117E+00 Opt point 1 Gradient at each geome R N= 9 0.00000000E+00 0.00000000E+00 -3.02592700E-07 0.00000000E+00 0.00000000E+00 2.35410802E-09 0.00000000E+00 0.00000000E+00 3.00238600E-07 Optimization Number of geometries I N= 1 1