pyridine2Ag Freq RB3LYP LANL2DZ Number of atoms I 13 Charge I 0 Multiplicity I 1 Number of electrons I 80 Number of alpha electrons I 40 Number of beta electrons I 40 Number of basis functions I 108 Number of independant functions I 108 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 23 22 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 1 2 0 0 0 0 0 402 200000 4 0 0 0 0 0 0 800000 1 0 1 0 1 1 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 720000 810000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 56 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 146 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.522070304244102E+00 SCF Energy R -5.398369761092821E+02 Total Energy R -5.398369761092821E+02 RMS Force R 3.312766073193551E-06 RMS Density R 4.758052783647129E-09 Atomic numbers I N= 13 6 6 6 6 6 7 1 1 1 1 1 47 47 Nuclear charges R N= 13 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 1.90000000E+01 Current cartesian coordinates R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Atom Types C N= 13 Int Atom Types I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 13 12 12 12 12 12 14 1 1 1 1 1 107 107 Real atomic weights R N= 13 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 1.06905090E+02 Atom residue info I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 13 0 0 0 0 0 2 1 1 1 1 1 1 1 Nuclear ZEff R N= 13 -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 -2.45340000E+02 Nuclear QMom R N= 13 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 Nuclear GFac R N= 13 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 -1.13570000E-01 MicOpt I N= 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+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= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 13 Int Atom Modified Types I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 13 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 52 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 13 3 3 3 3 3 2 1 1 1 1 1 1 1 IBond I N= 39 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 RBond R N= 39 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 Shell types I N= 56 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 0 0 0 1 1 1 -2 -2 Number of primitives per shell I N= 56 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 3 4 1 3 2 1 3 1 Shell to atom map I N= 56 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 13 13 13 13 13 13 13 13 Primitive exponents R N= 146 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 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= 146 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 -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= 168 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Alpha Orbital Energies R N= 108 -1.43939582E+01 -1.02723360E+01 -1.02722926E+01 -1.02524140E+01 -1.02441493E+01 -1.02440821E+01 -3.58297559E+00 -3.56429192E+00 -2.22302846E+00 -2.22136891E+00 -2.22068090E+00 -2.20536425E+00 -2.20098796E+00 -2.20093454E+00 -9.93549861E-01 -8.44372989E-01 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-2.00897842E+00 3.31168158E-03 2.66202586E-14 1.05483031E-01 -1.39090365E-02 2.90135667E-13 5.57701653E-01 4.63491787E-03 1.09987848E-01 -1.49459869E-01 2.45709998E-04 3.08162964E-14 1.89952385E-02 -6.56220858E-03 -2.41061723E-13 -1.60971027E-01 1.28703153E-02 2.19541184E-01 -2.01107301E+00 2.94302528E-03 2.76041361E-14 1.05183542E-01 3.39369689E-02 2.84642793E-13 5.58617446E-01 -3.03912686E-03 3.90263392E-02 1.15990845E+00 -1.77636094E-01 1.28970621E-13 3.69148836E-02 -5.39014473E-01 -7.31585847E-13 2.01219824E+00 4.34458105E-03 -5.20002679E-02 -3.49019794E-02 5.88894206E-03 -8.73321450E-14 2.64538079E-01 -4.44019333E-02 5.89079390E-13 -2.32299313E+00 -9.04064119E-03 5.56237368E-02 -3.77732321E-02 8.12538056E-01 8.33484039E-02 2.09781064E-02 8.28957423E-02 2.55040944E-02 -3.48551363E-02 8.06356796E-01 -1.72836206E+00 -2.93310318E+00 3.08644667E+00 -1.69032293E-03 1.41134576E-14 -6.99729199E-02 4.72675551E-02 -2.12491447E-13 1.39446177E+00 -3.00156404E-02 2.49557756E-12 -8.67316459E-01 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-3.22177572E-05 -2.38536554E-08 -6.93659184E-05 3.10814933E-05 -3.76351399E-08 8.46167276E-05 -1.98173105E-03 1.12960109E-08 -6.44292654E-02 2.05695689E-03 -1.47756453E-08 6.41622176E-02 Dipole Moment R N= 3 8.91844671E-02 -5.76702275E-12 3.04913827E+00 Dipole Derivatives R N= 117 1.72173645E-01 2.32148232E-05 -2.61939252E-01 -4.26387274E-06 -3.00109477E-02 -3.66375002E-05 2.02085104E-01 -5.86049816E-06 1.90639734E-01 6.21792810E-04 3.16445374E-05 -9.03709749E-02 8.97664699E-06 -1.28011557E-01 3.62656994E-05 -2.68386158E-01 6.82153824E-05 -2.09812766E-01 1.22732777E-01 7.11587189E-05 4.01341927E-03 -3.79700497E-07 -9.17574588E-02 -5.98073071E-05 2.72714188E-03 -1.75676184E-05 2.17279123E-01 2.10503553E-02 -7.79197621E-06 7.74124719E-02 5.94760027E-06 -1.27989025E-01 2.30472711E-05 2.54951739E-01 1.04359711E-05 -2.31696118E-01 1.75729216E-01 8.49520402E-06 2.62896953E-01 -2.67499760E-06 -2.99380036E-02 -3.90180691E-05 -2.00586102E-01 5.13669568E-05 1.88932488E-01 -2.13896981E-01 4.90917262E-05 -2.15495893E-02 -1.88837461E-05 -8.34700459E-02 -1.30927467E-04 -2.36314738E-02 1.80180856E-05 -1.00788374E+00 1.04967214E-01 -5.43817408E-06 -6.02327896E-03 -9.34487613E-07 1.52695629E-01 1.87450583E-05 -6.25055084E-03 -3.79453187E-05 -9.79006879E-02 -7.68827810E-03 -4.80168107E-05 -3.90197718E-02 4.47954194E-06 1.30653831E-01 3.68071970E-05 -9.52075110E-02 -4.53916273E-05 1.28175357E-01 -3.44371943E-02 -3.19627631E-05 8.75261215E-02 1.18426319E-06 1.66264528E-01 1.05152453E-05 6.86769323E-02 2.21034550E-05 2.27025151E-02 -4.37606531E-02 -6.39542656E-05 -8.52026237E-02 1.69023621E-07 1.66257247E-01 1.21082308E-05 -6.47701096E-02 -2.87468096E-05 3.11149027E-02 1.03630213E-03 -3.43346256E-05 4.58060034E-02 2.36208845E-06 1.30308942E-01 4.74817447E-05 1.03026287E-01 2.88785927E-06 1.21424274E-01 -1.57049819E-01 1.44433075E-05 3.39798975E-02 3.50635259E-06 -1.14291764E-01 6.09002357E-05 3.43947159E-02 -6.11136741E-05 1.01070079E+00 -1.41478360E-01 -6.55160260E-06 -7.52936065E-03 5.05788022E-07 -1.40711464E-01 2.05194943E-05 -7.03003234E-03 2.35914953E-05 -3.63675909E-01 Polarizability R N= 6 1.34709486E+02 -6.15434991E-03 9.74473732E+01 3.06726259E+00 -4.15403680E-02 2.38717865E+02 Polarizability Derivatives R N= 234 -1.69642383E+00 1.26508186E-09 -1.46811770E+00 -3.20750004E+00 -4.97751720E-09 -8.42482053E+00 3.95512919E-08 -1.96245192E+00 -1.34024515E-10 -3.02777174E-07 -2.22159718E+00 4.11958201E-07 -3.14675071E+00 6.18262593E-10 2.18924038E-02 1.23586905E+00 -2.17879490E-09 6.03329377E+00 -8.15291579E-02 5.18761441E-10 7.92050092E-01 5.99806108E-01 3.06945945E-09 -2.14609910E+00 1.51860588E-08 -4.09562412E+00 -6.16828550E-10 -1.02590635E-07 3.33269128E+00 -9.51996636E-09 1.70549240E+00 -5.20864059E-11 1.76524805E-01 3.14311691E-01 5.79592944E-10 -5.21475827E+00 -5.14855484E-02 -1.08231104E-09 -2.56987707E-02 -1.60158130E+00 4.66393061E-09 3.43601111E-01 2.82200474E-08 1.61424823E-01 8.36166102E-11 -1.53859915E-07 5.42693686E+00 2.38826903E-07 1.48628284E+00 2.43791810E-10 -8.73661332E-01 2.57370447E-01 -4.64657444E-09 8.60149217E+00 2.52531440E-01 1.15357871E-10 -7.79495508E-01 6.65721240E-01 -7.38953621E-09 1.74470851E+00 1.57957026E-08 4.28617964E+00 -8.56787509E-10 -1.05174200E-07 3.08386899E+00 -9.84499472E-09 1.63309623E+00 -6.09856363E-10 2.23768208E-01 -7.61574588E-01 -5.83818784E-09 -5.29527551E+00 1.14554342E+00 5.72399843E-10 1.46995667E+00 -2.81783450E+00 -6.40429642E-10 9.14339072E+00 4.39399562E-08 1.82093462E+00 3.44086827E-10 -2.02992560E-07 -2.34188579E+00 4.12425920E-07 -3.33457386E+00 3.74046702E-10 -6.68646575E-02 -5.11725470E-01 9.16598169E-09 5.64652025E+00 -3.50318484E-02 -5.26326830E-10 -9.43072659E-02 5.56248206E-01 1.51896956E-09 -5.15165546E-01 -5.08018272E-08 -2.23997345E-01 -3.30706407E-10 3.33231151E-07 -7.44223490E+00 -4.47433971E-07 -2.21718570E+00 1.70535233E-09 -3.24568380E+00 -4.17526763E-01 -4.99479698E-09 -1.62230119E+01 1.05415731E-01 2.37907931E-10 1.46369714E-02 1.47360035E+00 -3.05604602E-10 3.22459440E-01 -1.02901739E-08 2.14246669E-02 -2.08615580E-10 6.14207770E-08 7.20544531E-01 -2.04380140E-08 6.21871534E-01 -5.32848247E-10 4.87173232E-01 3.50163229E-01 1.10482105E-09 1.38709049E+01 -6.32814752E+00 -3.90699190E-10 -3.95325732E-01 -1.46947304E+00 1.13036480E-09 -2.32366007E+00 -1.01380119E-08 -7.53418942E-01 1.26232733E-10 1.53842453E-07 5.58584291E-01 -2.67779685E-07 -1.81001045E+00 -3.90998354E-10 2.78359582E-02 -4.75060417E-01 1.97836175E-09 -5.01828952E+00 -7.44653216E+00 -2.06059487E-10 -4.65301273E-01 4.66340278E+00 -9.71026990E-10 -4.95188863E+00 -1.78446083E-08 -4.18050479E-01 5.53723199E-10 1.51147767E-07 3.57880176E-01 -2.05621251E-07 2.78490296E+00 5.21689380E-12 -4.10403296E-02 -3.35387697E+00 1.72284027E-09 4.48651092E+00 8.16484984E+00 2.54527139E-11 4.62154906E-01 4.67835798E+00 1.35203770E-09 4.64381116E+00 -2.16742502E-08 4.38418492E-01 5.50124734E-10 7.28926276E-08 3.30506434E-01 -2.08530413E-07 2.70783425E+00 3.20252059E-11 -6.85700675E-02 3.15879764E+00 1.21294347E-09 3.81470865E+00 6.01264300E+00 -7.48469751E-10 3.94618650E-01 -1.68660758E+00 1.57447399E-09 2.18764151E+00 -1.74493954E-08 7.88617290E-01 -4.14697551E-10 7.94027908E-09 5.28502356E-01 -2.69191916E-07 -2.12543113E+00 6.87893962E-11 4.21112898E-03 3.69621291E-01 -1.82622771E-09 -5.26095480E+00 1.30878803E+00 -5.05448949E-10 4.64821727E-01 1.34978820E+01 2.83637575E-10 7.38904653E-01 -2.45825597E-08 4.24395369E-01 -6.57983255E-10 1.38579729E-07 1.28506437E+01 4.04409919E-07 1.29909692E+01 -3.58440097E-09 1.48117925E+01 7.19681266E-01 6.70984277E-09 4.87986840E+01 -1.35062140E+00 6.57552584E-10 -3.69992773E-01 -1.53520222E+01 6.49909175E-10 -7.62883225E-01 1.01049295E-08 -4.87852098E-01 1.51717953E-09 -5.18734263E-08 -1.51844408E+01 -2.87057412E-08 -1.12964976E+01 2.00437295E-09 -1.14573780E+01 -8.86050399E-01 -3.12925000E-09 -5.42398247E+01 HyperPolarizability R N= 10 -1.69415809E+01 -5.13844869E-07 -6.55939700E+00 -3.04099963E-07 -1.76232884E+02 1.10501268E-06 -2.05568096E+02 -7.75113420E+00 -5.52948218E-06 -6.15282679E+02 QEq coupling tensors R N= 78 6.35692597E-02 -1.13353865E-13 -1.89746553E-01 1.29566203E-01 2.19970438E-14 1.26177293E-01 1.18418759E-01 1.85851740E-15 -1.95907489E-01 -2.68406457E-02 -2.24650467E-14 7.74887299E-02 1.06261442E-01 2.29105658E-16 -2.76054868E-01 1.95465120E-03 8.09262666E-15 1.69793426E-01 1.21000959E-01 -4.00042678E-15 -1.95478235E-01 2.38978778E-02 -2.32660839E-14 7.44772759E-02 4.81257233E-02 1.15200005E-13 -1.89265986E-01 -1.24507711E-01 1.96818839E-14 1.41140263E-01 -3.94372564E-01 6.42492600E-15 -4.07877120E-01 3.53446048E-02 2.75007825E-13 8.02249685E-01 1.53334022E-01 1.37287200E-16 1.67387169E-01 -1.40635942E-02 1.92100646E-15 -3.20721191E-01 -1.95841785E-01 5.61534054E-16 1.70254194E-01 -2.07888265E-01 -8.01428719E-15 2.55875915E-02 -2.05654325E-01 -1.21195710E-15 1.71139045E-01 2.05679197E-01 -2.84506814E-16 3.45152795E-02 -2.29169373E-01 1.12127241E-15 1.71188225E-01 -1.90107054E-01 -3.26730564E-16 5.79811478E-02 -1.70529292E-01 -7.26674039E-16 1.70318851E-01 2.19541736E-01 -7.65724713E-15 2.10441134E-04 -6.90520028E-02 -1.10324455E-13 -5.61229944E-02 5.35184437E-03 5.29715995E-13 1.25174997E-01 -1.53743509E-02 -9.57932733E-13 -1.45311053E-02 1.60196113E-03 4.94867540E-11 2.99054562E-02 Mulliken Charges R N= 13 -1.94120546E-01 -1.75945938E-01 -1.62790700E-01 -1.76272314E-01 -1.93248763E-01 -1.69685446E-01 2.54013658E-01 2.51065875E-01 2.44220790E-01 2.43785832E-01 2.50573212E-01 7.26541566E-03 -1.78861075E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 39 Opt point 1 Results for each geome R N= 2 -5.39836976E+02 0.00000000E+00 Opt point 1 Geometries R N= 39 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.65524285E+00 2.32978288E+00 0.00000000E+00 3.93913980E+00 4.57963412E+00 0.00000000E+00 2.51984020E+00 4.42276985E+00 0.00000000E+00 -1.30517715E-01 2.17274097E+00 0.00000000E+00 -1.37259313E+00 2.39059616E+00 0.00000000E+00 5.99154678E+00 -1.75258115E+00 0.00000000E+00 -1.06590758E+00 -1.77967226E+00 0.00000000E+00 3.67544741E+00 6.41653863E+00 0.00000000E+00 3.43298421E+00 6.10910098E+00 0.00000000E+00 -1.29842138E+00 2.05217644E+00 0.00000000E+00 -5.77459488E+00 1.89351692E+00 0.00000000E+00 -1.07126137E+01 Opt point 1 Gradient at each geome R N= 39 -1.81032267E-07 5.45775145E-13 2.17416927E-06 2.36603082E-06 -5.30813025E-13 3.54413361E-06 4.11038605E-06 -3.16749116E-13 -7.37082363E-07 2.68665419E-06 1.59331905E-11 -3.32360900E-06 -4.72654891E-07 3.34870300E-11 -2.06545810E-06 -1.56689072E-06 -1.53763622E-12 -2.74421000E-07 6.65341733E-06 -7.76429298E-14 2.32368456E-07 -1.47394735E-06 1.09654441E-12 4.49011730E-06 4.61124301E-06 9.86281379E-14 4.18897128E-06 4.00418046E-06 -1.60410394E-11 -4.58480602E-06 -1.71392043E-06 -3.21626420E-11 -4.39673077E-06 -6.65357081E-06 3.88500014E-12 3.32167227E-07 -1.23698954E-05 -4.69668967E-12 4.20180122E-07 Optimization Number of geometries I N= 1 1