charge -1 Freq RB3LYP LANL2DZ Number of atoms I 12 Charge I -1 Multiplicity I 1 Number of electrons I 62 Number of alpha electrons I 31 Number of beta electrons I 31 Number of basis functions I 86 Number of independant functions I 86 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 66 52 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 0 0 0 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 48 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 128 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.310536143706787E+00 SCF Energy R -3.940516248741321E+02 Total Energy R -3.940516248741321E+02 RMS Force R 1.613585938160159E-05 RMS Density R 1.677229398160008E-09 Atomic numbers I N= 12 6 6 6 6 6 7 1 1 1 1 1 47 Nuclear charges R N= 12 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 7.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.90000000E+01 Current cartesian coordinates R N= 36 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.38727393E+00 4.33154289E-09 -1.45603135E-01 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.39138536E+00 -1.06359753E-09 6.02077404E+00 -1.76441954E+00 -1.80839957E-09 -1.05794395E+00 -1.76659139E+00 -1.21163318E-09 3.70869606E+00 6.39662709E+00 4.01983642E-09 3.43549946E+00 6.07790003E+00 8.60964795E-09 -1.31800213E+00 2.40370497E+00 3.38688359E-09 1.13863430E+01 Atom Types C N= 12 Int Atom Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges 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 Integer atomic weights I N= 12 12 12 12 12 12 14 1 1 1 1 1 107 Real atomic weights R N= 12 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.06905090E+02 Atom residue info I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 12 0 0 0 0 0 2 1 1 1 1 1 1 Nuclear ZEff R N= 12 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -4.55000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -2.45340000E+02 Nuclear QMom R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 -1.13570000E-01 MicOpt I N= 12 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 36 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.38727393E+00 4.33154289E-09 -1.45603135E-01 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.39138536E+00 -1.06359753E-09 6.02077404E+00 -1.76441954E+00 -1.80839957E-09 -1.05794395E+00 -1.76659139E+00 -1.21163318E-09 3.70869606E+00 6.39662709E+00 4.01983642E-09 3.43549946E+00 6.07790003E+00 8.60964795E-09 -1.31800213E+00 2.40370497E+00 3.38688359E-09 1.13863430E+01 ONIOM Charges I N= 16 -1 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= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 12 Int Atom Modified Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges 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 Link Distances R N= 48 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 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 3 NBond I N= 12 3 3 3 3 3 2 1 1 1 1 1 0 IBond I N= 36 2 6 8 1 3 9 2 4 7 3 5 10 4 6 11 1 5 0 3 0 0 1 0 0 2 0 0 4 0 0 5 0 0 0 0 0 RBond R N= 36 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 48 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -2 -2 Number of primitives per shell I N= 48 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 7 2 1 4 1 3 1 3 1 3 1 3 1 3 1 3 4 1 3 2 1 3 1 Shell to atom map I N= 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 12 12 12 12 Primitive exponents R N= 128 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 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 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 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 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 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 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-01 1.92406000E+01 2.89920000E+00 6.53400000E-01 1.77600000E-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 Contraction coefficients R N= 128 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 1.21999969E-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 1.21999969E-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 1.21999969E-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 1.21999969E-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 1.18999955E-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 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-01 1.00000000E+00 3.28280770E-02 2.31208542E-01 8.17239916E-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 Coordinates of each shell R N= 144 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 2.66078961E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 0.00000000E+00 0.00000000E+00 2.66078961E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 2.32701389E+00 0.00000000E+00 3.95420982E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.56324452E+00 2.42901950E-09 2.50938548E+00 4.38727393E+00 4.33154289E-09 -1.45603135E-01 4.38727393E+00 4.33154289E-09 -1.45603135E-01 4.38727393E+00 4.33154289E-09 -1.45603135E-01 4.38727393E+00 4.33154289E-09 -1.45603135E-01 4.38727393E+00 4.33154289E-09 -1.45603135E-01 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.14936424E+00 3.05626502E-09 -1.41081928E+00 2.39138536E+00 -1.06359753E-09 6.02077404E+00 2.39138536E+00 -1.06359753E-09 6.02077404E+00 -1.76441954E+00 -1.80839957E-09 -1.05794395E+00 -1.76441954E+00 -1.80839957E-09 -1.05794395E+00 -1.76659139E+00 -1.21163318E-09 3.70869606E+00 -1.76659139E+00 -1.21163318E-09 3.70869606E+00 6.39662709E+00 4.01983642E-09 3.43549946E+00 6.39662709E+00 4.01983642E-09 3.43549946E+00 6.07790003E+00 8.60964795E-09 -1.31800213E+00 6.07790003E+00 8.60964795E-09 -1.31800213E+00 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 2.40370497E+00 3.38688359E-09 1.13863430E+01 Alpha Orbital Energies R N= 86 -1.42357494E+01 -1.01318050E+01 -1.01315834E+01 -1.01013739E+01 -1.01008976E+01 -1.00952622E+01 -3.33236965E+00 -1.97092664E+00 -1.96983550E+00 -1.96975055E+00 -8.45930131E-01 -6.96082550E-01 -6.62918896E-01 -5.27826728E-01 -5.21469835E-01 -4.20379876E-01 -3.75374470E-01 -3.69312392E-01 -3.33048457E-01 -2.94216546E-01 -2.85422300E-01 -2.61751689E-01 -1.79453936E-01 -1.65995736E-01 -1.52549436E-01 -6.07099219E-02 -6.02199048E-02 -6.00735723E-02 -5.89553662E-02 -5.89127063E-02 4.62649064E-02 7.44753835E-02 8.24322228E-02 1.46715146E-01 1.49872876E-01 1.52160724E-01 2.29936894E-01 2.46526939E-01 2.60627357E-01 2.62561235E-01 2.81669798E-01 2.84026498E-01 2.89686544E-01 2.90682512E-01 2.94654991E-01 3.35308554E-01 3.56586115E-01 3.81645970E-01 3.97896254E-01 4.20406900E-01 4.41965800E-01 4.47896843E-01 4.66548802E-01 4.72400366E-01 5.00277594E-01 5.19240534E-01 5.21376224E-01 5.44414325E-01 5.60300904E-01 5.63107810E-01 5.74630820E-01 5.99260989E-01 6.75396517E-01 6.93326346E-01 7.33924844E-01 7.56114398E-01 7.63525364E-01 7.81698924E-01 8.06025742E-01 8.16256973E-01 8.18998995E-01 8.21954525E-01 8.27193804E-01 8.31602724E-01 8.86615968E-01 9.93734054E-01 1.16829621E+00 1.18017079E+00 1.20677655E+00 1.23666885E+00 1.29454492E+00 1.29527840E+00 1.46240570E+00 1.48251852E+00 1.59955136E+00 1.77520801E+00 Alpha MO coefficients R N= 7396 7.08104195E-05 -2.55513018E-05 2.76831685E-03 9.59997581E-05 1.22695323E-13 -3.07630406E-05 3.72847955E-03 3.85562631E-12 5.90468887E-04 6.81583438E-06 8.50950531E-05 -1.66450907E-03 2.49829344E-05 5.95794825E-14 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2.60342722E-04 4.69907636E-11 1.24348187E-01 -2.55570426E-03 6.79612390E-11 -8.88662050E-02 1.81652143E-02 -9.79267411E-04 4.00911272E-11 -4.61602459E-03 -7.89149238E-12 -5.62751539E-02 1.83319435E-03 -9.90170064E-11 9.69767410E-03 1.61226057E-11 Total SCF Density R N= 3741 2.07760717E+00 -1.52015910E-01 3.87014727E-01 -1.78740422E-01 3.07476593E-01 3.15197182E-01 6.64339248E-03 -1.31375328E-02 9.18072793E-02 5.68678757E-01 1.50245397E-11 -2.76445333E-11 -1.52638365E-11 5.00600127E-11 4.96977406E-01 -5.74506252E-03 2.08221967E-03 -8.38936523E-03 2.61262040E-02 1.78412816E-11 5.75487657E-01 3.29081733E-02 -6.53205498E-02 -1.04565366E-02 1.28566578E-01 -9.47661627E-11 -3.54524810E-02 7.07219949E-02 2.98361349E-11 -6.51532839E-11 -3.91420260E-11 -7.40326689E-11 1.88853129E-01 -2.79215660E-11 -8.76928856E-12 7.36300354E-02 -4.06581953E-03 -5.65723769E-03 -2.15921042E-02 1.53830171E-02 2.59878150E-12 9.93454224E-02 -3.72782201E-02 -6.03620930E-11 9.46462548E-02 1.89576259E-02 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1.04536322E-03 2.62166473E-01 2.96383861E-10 1.06999971E-02 -8.37585522E-08 4.13889839E-08 -3.76364238E-04 3.97204434E-08 1.08033548E-07 6.98469969E-03 -1.23894387E-09 1.05138668E-08 6.79757813E-03 -8.19481520E-08 4.46548189E-08 -4.08863412E-02 1.27071891E-07 6.99086009E-08 -4.46134626E-03 -3.30372869E-08 3.30614479E-08 -5.47246133E-04 4.30590372E-09 -7.40092792E-08 5.20727251E-04 -3.55277689E-08 -7.26433706E-08 -2.01532838E-03 4.97818117E-08 -8.74606736E-08 -3.07055703E-03 -2.42044994E-08 -6.44032056E-08 2.63002105E-02 -4.73679296E-03 8.84652571E-08 3.82146754E-04 -1.18579877E-03 -3.15264019E-08 -2.52445583E-04 -1.82805635E-03 -7.28178229E-08 -5.78706552E-03 2.74759961E-02 1.21999568E-08 -1.03241968E-02 1.37773617E-01 -2.03029443E-08 -1.56935346E-01 -2.05524944E-02 -4.60974834E-08 1.14649346E-02 1.33650589E-03 4.59916325E-08 9.43673247E-06 -4.71746839E-04 -1.55722576E-08 3.77471234E-04 1.50028194E-04 3.81338950E-09 1.19577582E-04 -7.79385195E-04 2.75133224E-08 3.65759825E-04 -1.37115663E-01 2.84367407E-08 1.60797527E-01 9.45977452E-05 -2.48058031E-08 2.86765902E-04 -3.36459152E-04 1.39004750E-08 2.81666765E-04 1.06248207E-03 2.07146308E-08 -6.69138243E-05 -3.33635869E-04 2.02832977E-09 -2.39863003E-04 5.30118966E-05 6.56128703E-09 -2.93465876E-04 4.66290179E-04 1.32377442E-08 -2.50945632E-05 -2.31143817E-03 -1.99571626E-08 -4.00851590E-05 3.84623884E-05 4.51588164E-09 6.57910833E-05 2.50146092E-04 -4.36982026E-09 3.29129130E-04 2.31126108E-04 -1.10944088E-08 -2.90324931E-04 3.67792341E-05 -9.33835477E-09 -6.62102096E-05 7.48637436E-04 -2.39795344E-08 -1.77906213E-04 8.74851331E-08 -5.32881855E-08 1.48835005E-05 7.67655002E-09 -1.22933607E-07 1.55138041E-03 -3.87794428E-09 2.24618797E-09 2.38766085E-06 7.43000994E-08 -8.25968963E-08 -2.04874048E-04 -1.48980287E-07 -1.84163273E-08 3.10481158E-05 5.00133397E-08 -2.55120327E-08 -1.86744356E-03 -5.32029859E-09 7.35892568E-08 5.80668246E-05 3.32657210E-08 7.87264166E-08 -2.20950704E-04 -7.07742658E-08 1.00108627E-07 -1.83251314E-04 1.86060536E-08 6.34490164E-08 5.39706392E-05 -2.01048442E-08 8.60726147E-09 9.42688701E-04 -1.01958078E-04 -8.07482688E-09 3.57300984E-04 6.73875157E-04 -1.59812804E-08 -6.70681037E-04 -3.72475891E-05 8.29586143E-09 -4.05674693E-03 -7.13362971E-04 -1.38014068E-08 -6.36929417E-04 1.32212059E-04 -1.81682434E-08 3.27125461E-04 -1.14185391E-05 -2.74539579E-09 -6.07804961E-04 -1.65487998E-05 4.40397122E-08 -5.32856899E-04 -1.38010437E-04 7.75760568E-09 -2.08146039E-04 -8.01638829E-05 4.34576601E-09 3.94488604E-04 1.09479996E-04 6.22134856E-09 3.49936695E-04 1.24538393E-04 1.03979034E-08 -2.17799877E-04 5.86047010E-05 -2.22907786E-08 5.50211418E-03 Dipole Moment R N= 3 -2.35562434E+00 -3.39676229E-09 -9.46789099E+00 Dipole Derivatives R N= 108 2.93419482E-01 -6.15876025E-07 3.60282786E-02 7.64187371E-05 -1.15444133E-01 1.12861409E-05 2.25462624E-01 -1.43655368E-04 2.87055955E-01 -1.40998456E-02 5.29620128E-05 -4.07690906E-02 -4.25705628E-05 -1.13918802E-01 3.73403948E-05 -1.83346102E-01 8.28812536E-05 -3.07116439E-01 1.14183845E-01 1.73502916E-04 4.02780195E-04 -6.33016915E-05 8.43931174E-02 -1.14227278E-05 -5.07973537E-03 8.03697840E-07 -1.65702386E-01 5.53569437E-03 1.67961498E-05 1.79955718E-02 -2.91107089E-06 -1.17459685E-01 2.81109716E-05 1.69519374E-01 -1.44970753E-04 -3.19896963E-01 2.74423657E-01 5.53196347E-05 -3.33561641E-02 -2.14277736E-05 -1.17353001E-01 4.60317534E-05 -2.26314567E-01 2.06275138E-04 2.97707562E-01 -3.55228320E-01 1.28074640E-04 -2.71581178E-03 -4.24563190E-05 -2.74598128E-01 1.01931535E-05 -5.63955839E-03 -4.74188519E-05 -5.63176332E-01 -3.65762662E-02 5.29627603E-05 1.63105708E-03 5.63767892E-05 2.50486719E-02 -1.09421478E-04 3.82028891E-03 7.30465535E-06 5.14308128E-01 -1.30573901E-01 -1.18343736E-04 -1.19413055E-01 -1.36337351E-05 1.36557664E-01 -1.90501846E-05 -1.11685378E-01 -5.60468500E-05 -1.01849060E-02 -5.64020161E-02 -1.08974389E-04 6.15403846E-02 1.24085546E-05 1.32562335E-01 -7.98430281E-06 1.38525773E-01 7.46536075E-05 1.37131892E-01 -7.20684001E-02 -1.32063318E-04 -4.80958953E-02 3.46143822E-05 1.35978456E-01 -1.43171213E-05 -1.25413562E-01 -3.85097384E-05 1.38318085E-01 -1.16683983E-01 -1.02387208E-04 1.26558632E-01 3.12834639E-05 1.36059932E-01 -2.52567629E-05 1.21172859E-01 4.51137370E-05 -2.66205085E-02 -9.05930210E-01 -1.72332568E-05 1.93310092E-04 -2.48057802E-05 -9.11826944E-01 5.44921649E-05 -1.02203220E-03 1.35689018E-05 -9.81824848E-01 Polarizability R N= 6 1.90768081E+02 -4.80655364E-02 1.52827581E+02 6.75254177E-01 3.67613687E-02 2.34983563E+02 Polarizability Derivatives R N= 216 9.49161526E-01 8.54282923E-09 -7.65915873E-01 1.24566788E+00 2.40266757E-07 1.01450753E+00 -1.79810530E-09 -2.50775646E+00 -2.09220749E-08 1.15957889E-09 -8.82107498E+00 6.92457088E-07 -3.31728353E+00 -3.34962342E-09 1.52999544E+00 1.03719312E+00 -3.11250326E-07 4.88094856E+00 -2.34130295E+00 1.04859978E-08 -1.30850387E+00 3.34835135E+00 1.40482912E-07 2.27284353E+00 -9.32869708E-09 -2.90968932E+00 -1.49163410E-08 3.26132864E-08 -5.87083048E+00 1.67780248E-06 5.59838997E+00 -4.41351878E-10 1.56899248E+00 5.80915687E-01 1.98588558E-07 -1.70641667E+00 -4.62280527E-01 1.44437495E-09 -1.32988490E-01 -2.62834777E+00 7.96353985E-08 -9.38517919E-01 3.61566961E-08 2.43155161E-01 5.83739550E-08 -7.27012000E-08 2.54850761E+01 -3.25915179E-06 1.50552261E+00 -8.67742294E-09 5.26195585E+00 -2.26733280E-01 -4.86075710E-07 -3.70312972E+01 3.01834486E+00 -1.10951057E-08 1.56645569E+00 3.26458992E+00 -2.49395681E-07 -2.51851134E+00 -1.70170520E-08 3.01285991E+00 -1.65275102E-08 2.06541943E-08 -6.34022823E+00 1.33769660E-06 5.63224659E+00 3.57957722E-09 1.61681062E+00 -1.13107009E+00 2.98821545E-07 -7.42914475E-01 -1.22149893E+00 -5.70894555E-09 6.85987566E-01 1.04411543E+00 -7.27947418E-08 -7.47802685E-01 -2.86718634E-08 2.17878673E+00 -1.85151048E-08 6.96905850E-08 -9.71116310E+00 1.27563122E-06 -3.24571439E+00 -4.04329725E-09 1.51712978E+00 -7.20588967E-01 -2.34744481E-07 4.71417308E+00 6.11254309E-02 -1.35028779E-09 2.56712321E-02 1.08573283E-01 -1.46125397E-07 -5.24732678E-01 1.49235947E-09 -1.23717581E-01 7.87808580E-09 2.61188145E-08 -4.30095955E+00 3.28965446E-07 1.77080618E+00 9.73980721E-09 -1.08794276E+00 -6.36801490E-01 3.58669947E-07 -1.98160414E+01 -5.18667601E-02 -5.07612030E-09 -6.33417289E-02 -3.74997837E+00 9.57399856E-09 1.25127898E+00 1.56586700E-09 6.78931603E-02 -5.79157013E-09 -3.00649780E-08 3.80062874E+00 -1.50370865E-06 -1.08772862E+01 7.02809590E-09 -1.36991994E+01 6.86886240E-01 2.03702875E-07 4.13478793E+01 -7.52346070E+00 -7.85626835E-09 -2.02566424E-02 -4.90379369E+00 7.47112412E-09 -4.84281345E+00 -1.55674031E-09 -5.64749763E-01 7.87204919E-09 -3.67076670E-08 3.02476392E+00 -8.20580124E-07 -2.14787138E+00 -3.23490771E-09 4.23046827E-01 -3.76537915E+00 -9.70626216E-09 -5.64853254E+00 -6.01083680E+00 -4.25221926E-09 -2.18616553E-01 1.27545629E+00 1.80580086E-08 -6.92448880E+00 -2.62519986E-09 -1.30154015E+00 -2.98750557E-09 1.58724770E-09 4.17141887E-01 -1.19678329E-07 1.59285794E+00 7.46935245E-09 -1.23333807E+00 9.26484867E-01 8.13354564E-09 7.87878209E+00 6.41453049E+00 5.32646516E-09 1.04845247E-01 1.09359878E+00 -6.01310797E-09 6.88612295E+00 9.61010553E-09 1.25249621E+00 1.04529207E-08 -2.43235886E-08 8.02571063E-01 -4.93576896E-07 1.37962994E+00 2.15359176E-09 -1.11107930E+00 -6.67225445E-01 2.60765697E-08 6.93944834E+00 6.85340284E+00 1.31489601E-08 4.90923172E-02 -4.87383809E+00 -3.22309542E-08 5.08622135E+00 2.00962830E-08 6.12969835E-01 9.63952042E-09 -2.36091925E-08 2.83166031E+00 -4.79480138E-07 -2.17767634E+00 -5.37511609E-09 4.24702704E-01 3.94999789E+00 1.14047164E-08 -6.50661728E+00 3.14681526E-01 -2.93984583E-09 7.75711074E-02 4.77560499E+00 8.30673155E-09 -1.41074685E-02 -4.72673778E-09 3.92922719E-02 -1.45555469E-08 2.86017330E-08 -1.31758566E+00 1.37384439E-06 4.28637863E+00 -3.49696544E-09 4.78892585E+00 -3.36793838E-02 -6.08712786E-08 5.69058815E+00 HyperPolarizability R N= 10 4.14609481E+01 -1.88367806E-06 4.78215676E+00 -1.66246728E-06 7.62287694E+02 1.88834230E-06 2.95752731E+02 2.01429591E+01 6.44584176E-05 2.79922803E+03 QEq coupling tensors R N= 72 5.16020847E-02 1.55318827E-10 -1.61042409E-01 8.06734508E-02 6.44311420E-11 1.09440325E-01 1.29283125E-01 2.15567659E-10 -2.04846770E-01 -8.54685421E-03 -2.85405041E-11 7.55636448E-02 6.15066802E-02 2.51106039E-10 -3.63417513E-01 8.34889308E-03 -6.87258635E-10 3.01910833E-01 1.27418483E-01 3.68307399E-10 -2.01853358E-01 2.83252697E-03 -3.59551655E-10 7.44348749E-02 4.09880939E-02 3.22486930E-10 -1.59992767E-01 -7.52354920E-02 -2.95199398E-10 1.19004673E-01 -4.67492637E-01 2.72440323E-10 -5.94483646E-01 5.03752982E-02 -8.72344094E-10 1.06197628E+00 1.32509755E-01 4.15911313E-12 1.44341538E-01 -1.34430192E-02 2.82864261E-10 -2.76851293E-01 -2.00661598E-01 -3.77884731E-10 1.70937116E-01 -2.12241315E-01 -2.15793218E-10 2.97244822E-02 -2.03356882E-01 -2.49763529E-10 1.69418068E-01 2.08480872E-01 1.46842091E-10 3.39388140E-02 -2.30510737E-01 -3.38409737E-10 1.69814807E-01 -1.91030983E-01 -1.50623857E-10 6.06959303E-02 -1.71703637E-01 -8.22427984E-10 1.70991398E-01 2.25616082E-01 5.71807852E-10 7.12238583E-04 3.91609931E-03 -1.54105210E-12 5.01231792E-03 -1.55169726E-04 -2.22626393E-11 -8.92841723E-03 Mulliken Charges R N= 12 -3.29811585E-01 -1.94981091E-01 -1.15207436E-01 -1.96153627E-01 -3.29374342E-01 -5.71480702E-02 3.09557726E-01 2.07587452E-01 2.34336117E-01 2.31810065E-01 2.06818913E-01 -9.67434121E-01