NAg Freq RB3LYP LANL2DZ Number of atoms I 2 Charge I 0 Multiplicity I 1 Number of electrons I 26 Number of alpha electrons I 13 Number of beta electrons I 13 Number of basis functions I 31 Number of independant functions I 31 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 16 13 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 13 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 33 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.852314376110494E+00 SCF Energy R -2.003123312006323E+02 Total Energy R -2.003123312006323E+02 RMS Force R 8.782114181814258E-10 RMS Density R 5.294062465609209E-10 Atomic numbers I N= 2 7 47 Nuclear charges R N= 2 7.00000000E+00 1.90000000E+01 Current cartesian coordinates R N= 6 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 5.01287323E-01 Atom Types C N= 2 Int Atom Types I N= 2 0 0 Force Field I 0 MM charges R N= 2 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 2 14 107 Real atomic weights R N= 2 1.40030740E+01 1.06905090E+02 Atom residue info I N= 2 0 0 Atom fragment info I N= 2 0 0 Atom residue num I N= 2 0 0 Nuclear spins I N= 2 2 1 Nuclear ZEff R N= 2 -4.55000000E+00 -2.45340000E+02 Nuclear QMom R N= 2 2.04400000E+00 0.00000000E+00 Nuclear GFac R N= 2 4.03761000E-01 -1.13570000E-01 MicOpt I N= 2 -1 -1 Constraint Structure R N= 6 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 5.01287323E-01 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= 2 0 0 Atom Modifiers I N= 2 0 0 Atom Modified Types C N= 2 Int Atom Modified Types I N= 2 0 0 Link Atoms I N= 2 0 0 Atom Modified MM Charges R N= 2 0.00000000E+00 0.00000000E+00 Link Distances R N= 8 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 1 NBond I N= 2 1 1 IBond I N= 2 2 1 RBond R N= 2 1.00000000E+00 1.00000000E+00 Shell types I N= 13 0 0 0 1 1 0 0 0 1 1 1 -2 -2 Number of primitives per shell I N= 13 7 2 1 4 1 3 4 1 3 2 1 3 1 Shell to atom map I N= 13 1 1 1 1 1 2 2 2 2 2 2 2 2 Primitive exponents R N= 33 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 Contraction coefficients R N= 33 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 Coordinates of each shell R N= 39 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 0.00000000E+00 0.00000000E+00 5.01287323E-01 Alpha Orbital Energies R N= 31 -1.43922180E+01 -3.65278706E+00 -2.29755067E+00 -2.29090208E+00 -2.28395369E+00 -7.00833440E-01 -3.88409461E-01 -3.85320677E-01 -3.82782659E-01 -3.69967900E-01 -3.69709241E-01 -2.45057381E-01 -2.20124160E-01 -1.57752307E-01 -1.12871222E-01 -6.76147086E-03 -5.27995087E-03 2.42259222E-02 9.30392648E-02 9.61758843E-02 1.30087677E-01 3.02426718E-01 5.12351744E-01 5.22291934E-01 5.48637741E-01 5.48679670E-01 6.32170499E-01 6.42194896E-01 7.55891627E-01 8.07549956E-01 1.47610529E+00 Alpha MO coefficients R N= 961 9.98355822E-01 9.12907553E-03 -5.32417668E-03 0.00000000E+00 0.00000000E+00 9.79143696E-04 0.00000000E+00 0.00000000E+00 -1.77544440E-03 8.93749252E-04 1.36466676E-03 3.00896072E-04 0.00000000E+00 0.00000000E+00 -2.42526150E-04 0.00000000E+00 0.00000000E+00 -1.93960606E-03 0.00000000E+00 0.00000000E+00 3.54904875E-04 -9.12927118E-06 0.00000000E+00 0.00000000E+00 2.86176573E-06 0.00000000E+00 7.09256443E-04 0.00000000E+00 0.00000000E+00 -7.39108731E-06 0.00000000E+00 -4.17593689E-04 -9.19925779E-04 6.21676056E-03 0.00000000E+00 0.00000000E+00 1.23474673E-03 0.00000000E+00 0.00000000E+00 3.70564368E-03 9.95492740E-01 -8.92762501E-03 4.56748928E-03 0.00000000E+00 0.00000000E+00 1.33298755E-02 0.00000000E+00 0.00000000E+00 4.71706798E-03 0.00000000E+00 0.00000000E+00 -1.48480386E-03 3.16813313E-03 0.00000000E+00 0.00000000E+00 1.42281552E-03 0.00000000E+00 -2.91708061E-03 0.00000000E+00 0.00000000E+00 -1.52955198E-04 0.00000000E+00 2.27772489E-03 -5.18480816E-03 -1.84520940E-03 0.00000000E+00 0.00000000E+00 -6.82544146E-03 0.00000000E+00 0.00000000E+00 2.36209772E-04 -1.21409592E-02 2.13117243E-03 -5.94380908E-04 0.00000000E+00 0.00000000E+00 9.98607518E-01 0.00000000E+00 0.00000000E+00 4.56158227E-03 0.00000000E+00 0.00000000E+00 -9.75938836E-04 7.54419381E-03 0.00000000E+00 0.00000000E+00 -2.02569768E-04 0.00000000E+00 4.57415952E-05 0.00000000E+00 0.00000000E+00 -2.09488726E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.13026721E-03 0.00000000E+00 0.00000000E+00 1.85409026E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.98980680E-01 0.00000000E+00 0.00000000E+00 5.51213580E-03 0.00000000E+00 0.00000000E+00 -1.05358504E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.43916854E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.38412876E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.23404560E-04 0.00000000E+00 0.00000000E+00 1.23873939E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.99010759E-01 0.00000000E+00 0.00000000E+00 5.35609635E-03 0.00000000E+00 0.00000000E+00 -9.94704524E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.55586332E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.69033286E-04 0.00000000E+00 0.00000000E+00 -2.35875293E-01 5.21420618E-01 4.83886602E-01 0.00000000E+00 0.00000000E+00 9.02115269E-02 0.00000000E+00 0.00000000E+00 2.08916047E-02 -1.73265184E-02 7.89691389E-02 -9.99378900E-03 0.00000000E+00 0.00000000E+00 6.35030707E-02 0.00000000E+00 0.00000000E+00 -3.68474828E-02 0.00000000E+00 0.00000000E+00 1.82710116E-03 1.30041574E-01 0.00000000E+00 0.00000000E+00 -4.71802022E-04 0.00000000E+00 4.05159256E-02 0.00000000E+00 0.00000000E+00 1.21370536E-03 0.00000000E+00 5.51276733E-02 -1.23603900E-01 -1.83286020E-01 0.00000000E+00 0.00000000E+00 2.47170102E-01 0.00000000E+00 0.00000000E+00 6.61442618E-02 2.56312938E-03 1.70624597E-02 -3.27303084E-02 0.00000000E+00 0.00000000E+00 -3.76693346E-03 0.00000000E+00 0.00000000E+00 1.20317953E-02 0.00000000E+00 0.00000000E+00 2.05736163E-02 7.88477897E-01 0.00000000E+00 0.00000000E+00 -1.17180648E-01 0.00000000E+00 2.17285345E-01 0.00000000E+00 0.00000000E+00 -3.13000960E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.24451622E-01 0.00000000E+00 0.00000000E+00 -5.14772067E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.09364324E-03 0.00000000E+00 0.00000000E+00 2.16138749E-04 0.00000000E+00 0.00000000E+00 -5.37092447E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.47638879E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.39044986E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.45407073E-01 0.00000000E+00 0.00000000E+00 -5.56326466E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.59597628E-03 0.00000000E+00 0.00000000E+00 8.55488538E-03 0.00000000E+00 0.00000000E+00 -3.21376273E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.45016890E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.34518428E-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 0.00000000E+00 0.00000000E+00 8.75699584E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.37892675E-01 8.39685938E-03 -1.92345062E-02 -2.86964869E-02 0.00000000E+00 0.00000000E+00 4.20541854E-02 0.00000000E+00 0.00000000E+00 1.40606653E-02 1.00815555E-03 1.56849000E-02 -3.74008537E-03 0.00000000E+00 0.00000000E+00 1.19465231E-03 0.00000000E+00 0.00000000E+00 -9.40556239E-04 0.00000000E+00 0.00000000E+00 3.69724502E-03 1.00791547E-01 0.00000000E+00 0.00000000E+00 8.67621894E-01 0.00000000E+00 2.83031896E-02 0.00000000E+00 0.00000000E+00 2.35793877E-01 0.00000000E+00 3.28231635E-02 -7.79261298E-02 -1.22538771E-01 0.00000000E+00 0.00000000E+00 5.32043740E-01 0.00000000E+00 0.00000000E+00 2.72517237E-01 2.34939341E-02 4.58230019E-01 9.64894750E-02 0.00000000E+00 0.00000000E+00 6.45555418E-02 0.00000000E+00 0.00000000E+00 -2.75376914E-02 0.00000000E+00 0.00000000E+00 4.21188922E-02 -2.84075942E-01 0.00000000E+00 0.00000000E+00 -2.08360643E-02 0.00000000E+00 -8.99853164E-02 0.00000000E+00 0.00000000E+00 -1.40807969E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.11038934E-01 0.00000000E+00 0.00000000E+00 3.45568724E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.31236224E-02 0.00000000E+00 0.00000000E+00 1.32645931E-01 0.00000000E+00 0.00000000E+00 3.14564714E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.42827305E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.39146167E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.76825487E-01 0.00000000E+00 0.00000000E+00 3.69608513E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.13632301E-02 0.00000000E+00 0.00000000E+00 1.61474832E-01 0.00000000E+00 0.00000000E+00 5.13493035E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.24350398E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.17819578E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.68035325E-02 -4.43864254E-02 -5.53634066E-02 0.00000000E+00 0.00000000E+00 -3.81438147E-01 0.00000000E+00 0.00000000E+00 -2.16032743E-01 3.00606608E-02 3.94545079E-01 4.83074582E-01 0.00000000E+00 0.00000000E+00 -1.35232258E-01 0.00000000E+00 0.00000000E+00 3.75410604E-01 0.00000000E+00 0.00000000E+00 3.19312412E-02 1.77330158E-01 0.00000000E+00 0.00000000E+00 -2.87916777E-03 0.00000000E+00 7.04758861E-02 0.00000000E+00 0.00000000E+00 2.13991352E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.33466294E-01 0.00000000E+00 0.00000000E+00 -1.96737412E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.15594220E-01 0.00000000E+00 0.00000000E+00 4.55483538E-01 0.00000000E+00 0.00000000E+00 6.62843569E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.83557747E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.04438100E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.99352342E-01 0.00000000E+00 0.00000000E+00 -1.69193304E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.14895145E-01 0.00000000E+00 0.00000000E+00 4.33504419E-01 0.00000000E+00 0.00000000E+00 6.88811503E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.50741173E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07509428E-02 0.00000000E+00 0.00000000E+00 -4.90745262E-02 1.21819183E-01 2.87105601E-01 0.00000000E+00 0.00000000E+00 8.24577459E-02 0.00000000E+00 0.00000000E+00 -3.92277360E-02 -1.09819037E-02 -1.62634268E-01 -1.52117822E-01 0.00000000E+00 0.00000000E+00 -2.34609798E-02 0.00000000E+00 0.00000000E+00 -1.23549546E-01 0.00000000E+00 0.00000000E+00 1.10849512E+00 -1.25957448E-01 0.00000000E+00 0.00000000E+00 3.44064382E-03 0.00000000E+00 2.54525609E-02 0.00000000E+00 0.00000000E+00 -3.41793248E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.37690326E-02 0.00000000E+00 0.00000000E+00 -1.13535858E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.68557722E-01 0.00000000E+00 0.00000000E+00 1.30065370E+00 0.00000000E+00 0.00000000E+00 -1.15515068E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.02274693E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.16164624E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.16451199E-02 0.00000000E+00 0.00000000E+00 -1.08711351E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.71452608E-01 0.00000000E+00 0.00000000E+00 1.30995826E+00 0.00000000E+00 0.00000000E+00 -1.14061031E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.87279895E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82013484E-02 0.00000000E+00 0.00000000E+00 -5.80920267E-02 4.71197043E-02 8.12435114E-01 0.00000000E+00 0.00000000E+00 9.93345916E-02 0.00000000E+00 0.00000000E+00 5.20269015E-01 1.06384693E-01 1.93304149E-01 -8.95551454E-01 0.00000000E+00 0.00000000E+00 -1.09217253E-01 0.00000000E+00 0.00000000E+00 1.67869219E+00 0.00000000E+00 0.00000000E+00 -8.41368693E-01 -1.64795725E-01 0.00000000E+00 0.00000000E+00 4.45889404E-03 0.00000000E+00 -1.26509495E-01 0.00000000E+00 0.00000000E+00 -5.94731165E-03 0.00000000E+00 -6.93288825E-04 1.33610368E-01 -3.83284168E-01 0.00000000E+00 0.00000000E+00 6.23365892E-01 0.00000000E+00 0.00000000E+00 -5.95192954E-01 -3.70750100E-01 -9.34177166E-01 1.16406870E+00 0.00000000E+00 0.00000000E+00 -1.02539965E-01 0.00000000E+00 0.00000000E+00 6.59172657E-02 0.00000000E+00 0.00000000E+00 -1.61987831E-01 -2.80373602E-01 0.00000000E+00 0.00000000E+00 9.95335590E-03 0.00000000E+00 4.28488948E-01 0.00000000E+00 0.00000000E+00 -1.27804542E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.26758983E-01 0.00000000E+00 0.00000000E+00 8.82113419E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.40356999E-02 0.00000000E+00 0.00000000E+00 -1.47052148E-01 0.00000000E+00 0.00000000E+00 -6.90320139E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.76774610E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.65597469E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.04012064E-01 0.00000000E+00 0.00000000E+00 8.80324031E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.54289973E-02 0.00000000E+00 0.00000000E+00 -1.38910611E-01 0.00000000E+00 0.00000000E+00 -7.05756948E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.83026599E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.78093337E-01 0.00000000E+00 0.00000000E+00 -3.37162947E-04 4.22050634E-04 3.81797265E-03 0.00000000E+00 0.00000000E+00 8.01877869E-03 0.00000000E+00 0.00000000E+00 -6.50201578E-03 -2.97844083E-03 -1.28502760E-02 5.65259052E-03 0.00000000E+00 0.00000000E+00 -1.95895617E-03 0.00000000E+00 0.00000000E+00 9.59463617E-03 0.00000000E+00 0.00000000E+00 -2.75917228E-03 -3.97827393E-03 0.00000000E+00 0.00000000E+00 -6.72160113E-01 0.00000000E+00 3.58684258E-03 0.00000000E+00 0.00000000E+00 1.07799692E+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 -6.72329144E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.07809244E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.48655993E-01 0.00000000E+00 0.00000000E+00 9.95101473E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.70267330E-03 0.00000000E+00 0.00000000E+00 -2.94905944E-01 0.00000000E+00 0.00000000E+00 -4.80494846E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.65000196E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.10444020E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.47622402E-01 0.00000000E+00 0.00000000E+00 1.01058386E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.23791670E-03 0.00000000E+00 0.00000000E+00 -3.04883575E-01 0.00000000E+00 0.00000000E+00 -4.48564892E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.56800380E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.09985518E+00 0.00000000E+00 0.00000000E+00 8.01990272E-02 -5.34836358E-01 -2.99523857E-01 0.00000000E+00 0.00000000E+00 -4.16410050E-01 0.00000000E+00 0.00000000E+00 -1.68690784E-01 2.53428340E-01 5.67791605E-01 -2.20402757E-01 0.00000000E+00 0.00000000E+00 4.08981281E-02 0.00000000E+00 0.00000000E+00 -6.87197353E-01 0.00000000E+00 0.00000000E+00 2.21032265E-01 -6.01203052E-01 0.00000000E+00 0.00000000E+00 -1.16019666E-03 0.00000000E+00 1.25827787E+00 0.00000000E+00 0.00000000E+00 1.61597466E-04 0.00000000E+00 7.92665748E-02 -9.46126033E-01 1.02812594E+00 0.00000000E+00 0.00000000E+00 6.04080768E-01 0.00000000E+00 0.00000000E+00 -9.95366248E-01 6.31453376E-01 1.01937539E+00 -9.81003859E-01 0.00000000E+00 0.00000000E+00 -6.67700132E-02 0.00000000E+00 0.00000000E+00 -1.91110497E-01 0.00000000E+00 0.00000000E+00 3.80706464E-01 1.23786170E-01 0.00000000E+00 0.00000000E+00 9.62741425E-04 0.00000000E+00 -2.37877870E-01 0.00000000E+00 0.00000000E+00 -1.95629542E-03 0.00000000E+00 4.32587916E-02 -1.58898073E+00 3.15046397E+00 0.00000000E+00 0.00000000E+00 -2.37853587E-01 0.00000000E+00 0.00000000E+00 1.72285413E+00 -1.12935884E+00 -1.94420351E+00 5.04837567E-01 0.00000000E+00 0.00000000E+00 1.72373790E-01 0.00000000E+00 0.00000000E+00 1.92156592E+00 0.00000000E+00 0.00000000E+00 -5.54532089E-01 1.46911603E-01 0.00000000E+00 0.00000000E+00 4.31723997E-04 0.00000000E+00 -1.00103515E+00 0.00000000E+00 0.00000000E+00 -1.89636251E-04 0.00000000E+00 Total SCF Density R N= 496 2.11308758E+00 -2.46841775E-01 5.87421803E-01 -2.67652636E-01 5.70038992E-01 5.67299295E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.09789673E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05344021E+00 2.22503917E-02 -5.14776962E-02 -1.36076822E-01 0.00000000E+00 0.00000000E+00 7.08238690E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.28132628E-02 0.00000000E+00 0.00000000E+00 5.29987437E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.07604574E-01 0.00000000E+00 0.00000000E+00 2.45025499E-01 1.20159489E-02 -3.76197612E-02 -7.15590318E-02 0.00000000E+00 0.00000000E+00 3.27634345E-01 0.00000000E+00 0.00000000E+00 1.58583618E-01 1.09134441E-02 -2.40921425E-02 -1.11106402E-02 0.00000000E+00 0.00000000E+00 2.58511979E-02 0.00000000E+00 0.00000000E+00 1.98174433E-02 1.98402751E+00 -2.28597381E-03 6.13397705E-03 -4.31658925E-02 0.00000000E+00 0.00000000E+00 5.11550104E-01 0.00000000E+00 0.00000000E+00 2.55678985E-01 1.08974216E-03 4.33668252E-01 7.97153431E-03 -1.72217193E-02 -2.10506747E-02 0.00000000E+00 0.00000000E+00 8.43956350E-02 0.00000000E+00 0.00000000E+00 4.77699991E-02 1.38136001E-02 8.55328355E-02 2.10333235E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.02824806E-03 0.00000000E+00 0.00000000E+00 6.88944296E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.99594394E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.27639749E-02 0.00000000E+00 0.00000000E+00 -3.59568493E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00173148E+00 -2.20613198E-02 4.66636220E-02 4.34307843E-02 0.00000000E+00 0.00000000E+00 6.47890641E-02 0.00000000E+00 0.00000000E+00 3.79450454E-02 3.10690035E-03 7.31188091E-02 1.03607534E-02 0.00000000E+00 0.00000000E+00 2.01122079E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.13372629E-05 0.00000000E+00 0.00000000E+00 -2.02084387E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.10116970E-02 0.00000000E+00 0.00000000E+00 6.08607141E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.86152710E-01 0.00000000E+00 0.00000000E+00 9.07260352E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.47030502E-03 0.00000000E+00 0.00000000E+00 3.53936336E-02 1.30298540E-02 -3.71638286E-02 -3.32052060E-02 0.00000000E+00 0.00000000E+00 -3.01363757E-02 0.00000000E+00 0.00000000E+00 -1.49393767E-02 9.32010424E-03 -3.07458180E-02 -5.32177562E-03 0.00000000E+00 0.00000000E+00 9.08986356E-04 0.00000000E+00 0.00000000E+00 4.61706203E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.31302387E-04 0.00000000E+00 0.00000000E+00 5.49053494E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.10169906E-03 0.00000000E+00 0.00000000E+00 -1.18471806E-05 0.00000000E+00 0.00000000E+00 2.79701947E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.56667203E-02 0.00000000E+00 0.00000000E+00 2.20980791E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.30006370E-03 0.00000000E+00 0.00000000E+00 8.27950365E-03 0.00000000E+00 0.00000000E+00 2.00165460E-03 4.93889317E-03 -9.86780403E-03 -1.63267223E-02 0.00000000E+00 0.00000000E+00 5.56395227E-02 0.00000000E+00 0.00000000E+00 2.58454896E-02 -9.03208044E-04 3.97302260E-02 6.70493271E-03 0.00000000E+00 0.00000000E+00 3.53498746E-03 0.00000000E+00 0.00000000E+00 -1.99053037E-03 0.00000000E+00 0.00000000E+00 4.43513148E-03 8.64433051E-03 -1.89928699E-02 -9.93356454E-02 0.00000000E+00 0.00000000E+00 1.19339404E-01 0.00000000E+00 0.00000000E+00 -4.22295814E-02 -7.48478629E-03 -2.09761588E-01 -1.09768114E-01 0.00000000E+00 0.00000000E+00 -1.07088965E-02 0.00000000E+00 0.00000000E+00 2.49449418E-02 0.00000000E+00 0.00000000E+00 9.71011599E-03 1.45906647E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.10963250E-01 0.00000000E+00 0.00000000E+00 -8.72654049E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.61858671E-03 0.00000000E+00 0.00000000E+00 4.48426628E-04 0.00000000E+00 0.00000000E+00 -9.26196473E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.43709402E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.95874023E-02 0.00000000E+00 0.00000000E+00 7.38078637E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.84703098E-02 0.00000000E+00 0.00000000E+00 7.89590931E-02 0.00000000E+00 0.00000000E+00 9.83058107E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.54615147E+00 5.09169964E-04 -1.65371922E-03 -2.17198997E-03 0.00000000E+00 0.00000000E+00 -7.20307598E-03 0.00000000E+00 0.00000000E+00 -2.46862052E-03 3.02373340E-03 4.02214895E-03 -2.81749413E-03 0.00000000E+00 0.00000000E+00 -1.60897056E-04 0.00000000E+00 0.00000000E+00 -3.25799398E-03 0.00000000E+00 0.00000000E+00 -1.66773651E-04 1.83050550E-03 0.00000000E+00 0.00000000E+00 1.53387097E+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 1.53369952E+00 8.30394962E-04 1.49050746E-03 -2.00555195E-02 0.00000000E+00 0.00000000E+00 2.13447362E-02 0.00000000E+00 0.00000000E+00 -1.78360496E-02 -1.02689971E-02 -6.77120048E-02 -3.26367075E-02 0.00000000E+00 0.00000000E+00 -8.02846112E-03 0.00000000E+00 0.00000000E+00 7.11572589E-03 0.00000000E+00 0.00000000E+00 1.72694474E-03 4.09999858E-01 0.00000000E+00 0.00000000E+00 1.89299241E-03 0.00000000E+00 1.15523807E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.94996112E-02 0.00000000E+00 0.00000000E+00 -2.46108247E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.95537952E-03 0.00000000E+00 0.00000000E+00 1.00705440E-04 0.00000000E+00 0.00000000E+00 -2.56276136E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.05244100E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.14285124E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.75102760E-03 0.00000000E+00 0.00000000E+00 4.25731627E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.48375716E-03 0.00000000E+00 0.00000000E+00 1.56645577E-02 0.00000000E+00 0.00000000E+00 1.25508832E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.17673957E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.13854831E-01 -8.85410489E-05 -4.31637144E-05 -8.51121397E-04 0.00000000E+00 0.00000000E+00 4.43095894E-03 0.00000000E+00 0.00000000E+00 2.46295506E-03 -3.31514234E-05 6.39315715E-03 2.32560467E-04 0.00000000E+00 0.00000000E+00 5.12694126E-04 0.00000000E+00 0.00000000E+00 -1.28176195E-03 0.00000000E+00 0.00000000E+00 4.49094784E-04 -1.43527346E-03 0.00000000E+00 0.00000000E+00 4.16499764E-01 0.00000000E+00 -1.30113845E-04 0.00000000E+00 0.00000000E+00 1.13160018E-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 4.16645033E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.13185850E-01 Cartesian Gradient R N= 6 0.00000000E+00 0.00000000E+00 -1.52110857E-09 0.00000000E+00 0.00000000E+00 1.52110502E-09 Cartesian Force Constants R N= 21 7.70561689E-06 3.49580662E-13 3.56873954E-05 -9.21284353E-11 4.66201931E-12 1.09113766E-01 -7.70561642E-06 -3.49580672E-13 9.21284354E-11 7.70561646E-06 -3.49580662E-13 -3.56873946E-05 -4.66201934E-12 3.49580672E-13 3.56873946E-05 9.21284353E-11 -4.66201930E-12 -1.09113766E-01 -9.21284354E-11 4.66201933E-12 1.09113766E-01 Dipole Moment R N= 3 0.00000000E+00 0.00000000E+00 1.56881409E+00 Dipole Derivatives R N= 18 -4.05738523E-01 -3.01889752E-09 1.48215623E-08 -8.66670438E-11 -4.05828332E-01 6.09184680E-10 1.18551272E-09 1.10483926E-11 -1.72033582E-01 4.05738523E-01 3.01889752E-09 -1.48215623E-08 8.66670437E-11 4.05828332E-01 -6.09184680E-10 -1.18551272E-09 -1.10483928E-11 1.72033582E-01 Polarizability R N= 6 2.86400333E+01 -5.93096049E-08 3.27993712E+01 2.18807161E-07 1.12771055E-08 5.78622439E+01 QEq coupling tensors R N= 12 -3.34671233E+00 0.00000000E+00 2.67467422E+00 0.00000000E+00 0.00000000E+00 6.72038107E-01 -1.26500677E-01 0.00000000E+00 2.45567052E-02 0.00000000E+00 0.00000000E+00 1.01943971E-01 Mulliken Charges R N= 2 -2.87962422E-01 2.87962422E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 6 Opt point 1 Results for each geome R N= 2 -2.00312331E+02 0.00000000E+00 Opt point 1 Geometries R N= 6 0.00000000E+00 0.00000000E+00 -3.36578631E+00 0.00000000E+00 0.00000000E+00 5.01287323E-01 Opt point 1 Gradient at each geome R N= 6 0.00000000E+00 0.00000000E+00 -1.52110857E-09 0.00000000E+00 0.00000000E+00 1.52110502E-09 Optimization Number of geometries I N= 1 1