pyridine4Hp2 Freq RB3LYP LANL2DZ Number of atoms I 15 Charge I 2 Multiplicity I 1 Number of electrons I 44 Number of alpha electrons I 22 Number of beta electrons I 22 Number of basis functions I 72 Number of independant functions I 72 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 74 70 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 1 Largest degree of contraction I 7 Number of primitive shells I 126 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006156524006421E+00 SCF Energy R -2.496934485342321E+02 Total Energy R -2.496934485342321E+02 RMS Force R 1.953984593444165E-04 RMS Density R 4.589696625223622E-09 Atomic numbers I N= 15 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 Nuclear charges R N= 15 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 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 45 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 5.80523180E+00 4.29511579E-02 -2.84617510E-01 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 1.47648973E+00 1.22344141E+00 4.45307044E+00 4.85950636E-01 -2.25284106E+00 -2.92670238E+00 -1.30734556E+00 -1.15761850E+00 1.34089206E+00 6.10099308E+00 1.94230546E+00 3.33776419E+00 7.83794161E+00 -6.23950510E-02 -6.05319427E-01 2.07077839E+00 3.07986331E+00 -4.79210348E+00 1.07991653E+00 3.87100876E+00 -5.40768363E+00 5.03102214E+00 -1.94728460E+00 -3.78430586E+00 5.70413018E+00 -2.54588847E+00 -5.38554659E+00 Atom Types C N= 15 Int Atom Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 15 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 Integer atomic weights I N= 15 12 12 12 12 12 14 1 1 1 1 1 1 1 1 1 Real atomic weights R N= 15 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 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 15 0 0 0 0 0 2 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 15 -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 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 15 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 15 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 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 15 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 45 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 5.80523180E+00 4.29511579E-02 -2.84617510E-01 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 1.47648973E+00 1.22344141E+00 4.45307044E+00 4.85950636E-01 -2.25284106E+00 -2.92670238E+00 -1.30734556E+00 -1.15761850E+00 1.34089206E+00 6.10099308E+00 1.94230546E+00 3.33776419E+00 7.83794161E+00 -6.23950510E-02 -6.05319427E-01 2.07077839E+00 3.07986331E+00 -4.79210348E+00 1.07991653E+00 3.87100876E+00 -5.40768363E+00 5.03102214E+00 -1.94728460E+00 -3.78430586E+00 5.70413018E+00 -2.54588847E+00 -5.38554659E+00 ONIOM Charges I N= 16 2 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= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 15 Int Atom Modified Types I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 15 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 Link Distances R N= 60 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 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= 15 3 3 3 3 3 2 1 1 1 1 1 1 1 1 1 IBond I N= 45 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 13 0 0 12 0 0 15 0 0 14 0 0 RBond R N= 45 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 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 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 0 0 0 0 0 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 1 3 1 3 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 13 13 14 14 15 15 Primitive exponents R N= 126 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 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 Contraction coefficients R N= 126 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 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 Coordinates of each shell R N= 144 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 5.80523180E+00 4.29511579E-02 -2.84617510E-01 5.80523180E+00 4.29511579E-02 -2.84617510E-01 5.80523180E+00 4.29511579E-02 -2.84617510E-01 5.80523180E+00 4.29511579E-02 -2.84617510E-01 5.80523180E+00 4.29511579E-02 -2.84617510E-01 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 1.47648973E+00 1.22344141E+00 4.45307044E+00 1.47648973E+00 1.22344141E+00 4.45307044E+00 4.85950636E-01 -2.25284106E+00 -2.92670238E+00 4.85950636E-01 -2.25284106E+00 -2.92670238E+00 -1.30734556E+00 -1.15761850E+00 1.34089206E+00 -1.30734556E+00 -1.15761850E+00 1.34089206E+00 6.10099308E+00 1.94230546E+00 3.33776419E+00 6.10099308E+00 1.94230546E+00 3.33776419E+00 7.83794161E+00 -6.23950510E-02 -6.05319427E-01 7.83794161E+00 -6.23950510E-02 -6.05319427E-01 2.07077839E+00 3.07986331E+00 -4.79210348E+00 2.07077839E+00 3.07986331E+00 -4.79210348E+00 1.07991653E+00 3.87100876E+00 -5.40768363E+00 1.07991653E+00 3.87100876E+00 -5.40768363E+00 5.03102214E+00 -1.94728460E+00 -3.78430586E+00 5.03102214E+00 -1.94728460E+00 -3.78430586E+00 5.70413018E+00 -2.54588847E+00 -5.38554659E+00 5.70413018E+00 -2.54588847E+00 -5.38554659E+00 Alpha Orbital Energies R N= 72 -1.48837101E+01 -1.07084524E+01 -1.07079393E+01 -1.06510868E+01 -1.06497931E+01 -1.06310816E+01 -1.45027177E+00 -1.24080258E+00 -1.22616128E+00 -1.08697375E+00 -1.07111778E+00 -1.00962699E+00 -9.31978227E-01 -9.10595348E-01 -8.84371472E-01 -8.80184080E-01 -8.51567910E-01 -7.96711988E-01 -7.86478399E-01 -7.19415298E-01 -7.01357697E-01 -6.94813322E-01 -6.36042251E-01 -4.71595020E-01 -4.51692365E-01 -3.05877695E-01 -2.54420656E-01 -2.33612038E-01 -2.29114101E-01 -1.87975812E-01 -1.85942961E-01 -1.81190062E-01 -1.69382988E-01 -1.44273503E-01 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1.02624295E-03 8.54492989E-03 3.30383552E-02 -2.63970504E-02 -6.69733498E-02 1.31708506E-04 1.58380176E-04 -1.04712883E-03 2.18451095E-03 -1.58624666E-03 1.05768435E-03 1.43384328E-03 -4.97424555E-04 2.39692479E-03 -2.09089170E-03 8.36556319E-04 3.57993976E-04 -1.73534822E-03 9.74839372E-04 -1.94329556E-03 -1.49465447E-04 1.90374529E-04 -1.98776216E-04 1.17830998E-04 -5.91360316E-05 1.28393032E-04 1.47560255E-03 -1.53724084E-03 -1.22927059E-02 -2.09290296E-02 1.92654014E-02 5.63758393E-02 Dipole Moment R N= 3 7.24525334E+00 -1.34827323E+00 -1.37911698E+00 Dipole Derivatives R N= 135 -3.90829236E-01 -2.48497512E-02 3.88127993E-01 1.95655540E-01 2.67085448E-01 -1.15162107E-01 4.68709643E-01 -5.19255566E-02 3.26935606E-02 4.07742082E-01 3.45948729E-02 -1.89610749E-01 4.35483673E-03 4.83174486E-02 -1.22322569E-01 -5.41305832E-01 1.60006157E-01 5.15625702E-01 -2.37627733E-01 -2.60810265E-01 -7.94575288E-02 -2.17503846E-01 -6.96079476E-02 -1.70293257E-02 -7.50981511E-02 -1.73004434E-02 1.07062935E-01 1.20249181E-01 1.52907927E-02 -2.15167315E-01 1.56840335E-02 2.98708334E-01 5.29297563E-01 1.41513771E-01 2.26404498E-01 5.62987939E-01 2.47090355E-01 -1.20613419E-01 -9.59030471E-02 -7.02660904E-02 6.98096169E-02 -2.42408653E-01 -2.41500085E-01 -4.00741654E-01 -5.40282704E-01 3.02759184E-01 1.32379919E-01 -1.15771928E-01 -4.31297038E-02 4.87128419E-02 1.79342382E-01 -1.01587878E-01 2.63290820E-01 4.73076649E-01 1.63511255E-01 -4.87721629E-02 -6.14562650E-02 5.20757763E-02 2.53886150E-01 6.33184788E-02 -9.16406030E-02 5.94768547E-03 2.90985742E-01 2.74136401E-01 6.64057258E-02 7.18548862E-02 -3.50197590E-02 2.49933543E-01 1.08202028E-01 1.12114211E-01 -1.67193451E-04 1.27904860E-01 3.15625686E-01 2.18893024E-02 -8.90306264E-02 -5.94484371E-02 1.85305393E-01 3.23000148E-02 2.42397426E-02 5.16647478E-03 1.49243963E-01 2.12398158E-01 7.97271185E-02 1.03572840E-01 -1.45623711E-03 1.60906581E-01 -4.47657032E-02 4.41057566E-02 7.23775342E-02 2.88573708E-01 3.27626615E-01 3.64593964E-02 3.50163912E-02 5.31113179E-02 1.59357900E-01 -1.52543056E-01 3.07816603E-02 -1.62676524E-02 1.92815562E-01 -9.77376806E-02 4.10875972E-02 -3.69418266E-02 6.59079097E-02 -1.71087986E-01 7.51019421E-02 -5.22375580E-02 6.77133020E-02 -1.41494574E-01 1.18272062E-01 -5.62501684E-02 4.42326113E-02 -5.05503144E-02 1.53845249E-01 -4.99765297E-02 3.76981406E-02 -4.28004207E-02 1.34121315E-01 -1.35476396E-01 1.61310284E-01 4.16960570E-01 1.76010169E-01 -6.97537608E-02 -3.74842518E-01 4.25394952E-01 -4.14212190E-01 -9.22452616E-01 3.72260066E-01 -7.78492420E-02 -1.76426005E-01 -8.54251959E-02 4.14581189E-01 1.31488052E-01 -1.81187770E-01 1.42508639E-01 7.29137959E-01 Polarizability R N= 6 7.43003057E+01 1.01030453E+00 4.29876613E+01 -1.89814676E+01 2.91277395E+01 1.00550237E+02 Polarizability Derivatives R N= 270 -1.35291960E+00 7.04525763E+00 -1.43537965E+01 -4.28387683E+00 5.53204585E+00 -9.76395734E+00 -2.90479612E+00 -6.60109083E+00 1.06462318E+01 7.85979355E+00 -2.01553352E+00 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-2.30965480E+00 9.77985837E-01 -2.06785957E+00 -2.67731285E+00 -1.53493341E+00 -1.14538149E+01 -1.77434159E+00 1.07217814E-01 3.89336872E+00 6.47305504E-01 -6.77141263E-01 3.85187396E-01 -1.13442948E+00 -1.50456751E+00 -1.45558122E+00 -9.68288989E-01 -1.30687010E+00 5.00002699E-01 -3.26690195E-01 1.18859966E+00 -3.08254458E-01 1.51473368E-01 2.02536927E+00 2.61478225E+00 2.78979581E+00 1.59256191E+00 3.66956544E+00 3.33042175E+00 2.95243081E+00 3.14972289E+00 1.27335751E+00 1.43799937E+00 -4.13694867E-01 7.19324679E-01 1.75618530E+00 1.13150038E+00 1.57618711E+00 2.48807124E+00 3.94888145E+00 3.43380102E+00 5.45608346E+00 9.04126122E+00 1.10340156E+00 -2.98441264E-01 -4.73260749E-01 9.31045323E-01 -2.76729240E-01 3.26781597E-01 -3.04745859E-02 1.66071928E+00 -2.84552458E-01 -6.55219729E-01 2.86818371E+00 -1.44372076E+00 9.40654050E-01 -1.88221162E+00 1.09146959E+00 1.32504671E+00 -2.70655922E+00 5.79114205E+00 -6.22536068E+00 1.16684338E+01 5.20659681E+00 -8.83819886E+00 6.75459779E+00 -2.18570610E+00 7.51486956E+00 -1.57404983E+01 -4.26706601E+00 1.11384351E+01 -7.42022143E+00 2.28086338E+00 -4.96957082E+00 1.11303045E+01 5.84166456E+00 -9.83069145E+00 9.32430188E+00 -7.64010475E+00 9.15848541E+00 -1.63624355E+01 -7.38398368E+00 1.23790762E+01 -9.29316511E+00 2.15039752E+00 -7.93740732E+00 1.68952866E+01 4.26082202E+00 -1.16887438E+01 7.34003057E+00 -1.80807725E+00 4.12867545E+00 -9.29438266E+00 -5.53939270E+00 9.15639139E+00 -9.31197660E+00 -3.91212120E-01 -6.48838464E-01 2.76350566E+00 4.53150942E+00 -5.74722774E+00 -5.12976918E+00 9.83628822E-02 1.46630322E+00 -4.61065399E+00 -4.92843045E+00 6.52193672E+00 3.22534573E+00 2.20720623E+00 -1.16003173E+00 -1.33774517E+00 -9.16172216E+00 1.04426638E+01 1.44512241E+01 8.26272607E+00 -4.75887041E+00 2.95528937E+00 -9.07773006E+00 6.79986089E-01 6.18078254E+00 -2.60914712E+00 5.75961520E+00 -9.84484167E+00 1.77833667E+00 -7.18911707E+00 -5.15335490E+00 -2.31053833E+00 1.12904166E+00 -8.68706840E-01 8.78512509E+00 -9.06987913E+00 -2.69132407E+01 HyperPolarizability R N= 10 1.81925218E+02 -1.62293102E+02 3.55986583E+02 -8.51493947E+02 6.37342952E+01 -3.25811050E+02 5.93758803E+02 2.10434740E+02 -5.34848029E+02 2.85852168E+02 QEq coupling tensors R N= 90 -1.45797024E-01 1.95941379E-01 -2.05194226E-01 1.47385005E-01 1.29210844E-01 3.50991249E-01 3.73405545E-01 1.13146461E-01 -1.55139214E-01 -9.33491532E-03 2.23280284E-01 -2.18266331E-01 5.77761572E-02 7.32082172E-02 -2.31069853E-01 -1.50038433E-01 2.55469603E-01 1.73293695E-01 2.05075572E-01 2.76110975E-01 -3.14914988E-01 1.28614408E-01 9.84875439E-02 1.09839415E-01 3.11061987E-01 -6.30784678E-02 -1.05570468E-01 -2.58366117E-01 1.52663241E-01 -2.05491519E-01 -6.79962744E-02 -1.59890642E-01 4.35207339E-01 3.02338344E-01 -4.61312136E-01 -3.67211065E-01 7.94423338E-02 5.13790328E-02 1.00298109E-01 1.41013520E-01 -1.30486122E-01 -1.79740443E-01 -1.98642028E-02 -7.41002521E-02 1.19325770E-01 -1.89312562E-01 -9.89893328E-02 -9.94615674E-02 -2.77659670E-01 -5.31087354E-02 1.48672095E-01 6.16696255E-02 3.58653059E-03 1.28987575E-01 -4.27712451E-02 -1.14444320E-01 7.62524521E-02 -1.77620130E-01 -1.22091012E-01 -3.34812070E-02 -2.78083880E-01 1.85660605E-02 1.51827887E-01 6.41273303E-02 -1.17355211E-02 1.26255993E-01 -8.93450915E-02 2.26669619E-01 8.00589057E-03 -1.75667157E-01 1.42723533E-01 8.13392009E-02 -8.39771983E-02 2.10425427E-01 8.32230544E-03 -1.63380997E-01 1.32071873E-01 7.56548929E-02 7.03469624E-02 4.27342757E-02 1.10553437E-01 1.36553173E-01 -1.33487104E-01 -1.80900399E-01 3.28121596E-02 1.91240761E-02 4.18357062E-02 5.59324183E-02 -5.14453200E-02 -7.46478658E-02 Mulliken Charges R N= 15 -3.41662499E-02 -3.59982319E-02 -5.45838961E-02 -3.20459895E-02 -3.09414307E-02 -7.48474359E-02 3.68593579E-01 3.68894939E-01 3.48478874E-01 3.53360908E-01 3.71281597E-01 -1.05448139E-01 1.17188414E-01 3.34033134E-02 4.06829748E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 45 Opt point 1 Results for each geome R N= 2 -2.49693449E+02 0.00000000E+00 Opt point 1 Geometries R N= 45 1.71643435E+00 -1.66271458E+00 -1.38354728E+00 7.15348340E-01 -9.14266492E-01 1.03866508E+00 2.24824073E+00 5.30264220E-01 2.67105990E+00 4.77101892E+00 1.09051208E+00 2.01462941E+00 5.80523180E+00 4.29511579E-02 -2.84617510E-01 4.18154588E+00 -1.19315019E+00 -1.79281815E+00 1.47648973E+00 1.22344141E+00 4.45307044E+00 4.85950636E-01 -2.25284106E+00 -2.92670238E+00 -1.30734556E+00 -1.15761850E+00 1.34089206E+00 6.10099308E+00 1.94230546E+00 3.33776419E+00 7.83794161E+00 -6.23950510E-02 -6.05319427E-01 2.07077839E+00 3.07986331E+00 -4.79210348E+00 1.07991653E+00 3.87100876E+00 -5.40768363E+00 5.03102214E+00 -1.94728460E+00 -3.78430586E+00 5.70413018E+00 -2.54588847E+00 -5.38554659E+00 Opt point 1 Gradient at each geome R N= 45 -4.21623173E-04 9.52644411E-05 2.68175620E-04 -4.03249294E-05 -3.22065844E-04 -1.57607219E-04 1.22163450E-04 -3.30578860E-05 -7.15207498E-05 -1.89656510E-04 3.25405177E-04 3.99259876E-04 -1.44489615E-04 -2.80806493E-04 -4.12021954E-04 4.60594167E-04 6.32384128E-05 4.25426174E-05 -4.35976876E-05 3.35859709E-05 1.24998176E-06 2.59738770E-05 -3.17244936E-05 1.68815354E-05 2.18478015E-07 4.12145037E-05 4.31939810E-05 8.85471277E-05 -4.60059056E-05 -2.37880271E-05 1.55196403E-05 3.48858905E-05 -5.06325449E-05 4.45024163E-04 -3.95714451E-05 -8.17081794E-05 -2.84016184E-04 6.15401707E-05 4.27495153E-05 -9.95285541E-05 2.82219156E-04 1.86301550E-04 6.51957510E-05 -1.84121655E-04 -2.03076003E-04 Optimization Number of geometries I N= 1 1