graphen FOpt RB3LYP LANL2DZ Number of atoms I 19 Charge I 0 Multiplicity I 1 Number of electrons I 114 Number of alpha electrons I 57 Number of beta electrons I 57 Number of basis functions I 171 Number of independant functions I 171 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 28 28 0 0 0 100 2 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 0 0 0 0 0 0 0 402 200000 0 0 -1 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 95 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 285 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006178085840298E+00 SCF Energy R -7.231071523567580E+02 Total Energy R -7.231071523567580E+02 RMS Force R 2.667254151440766E-03 RMS Density R 5.683244199170295E-09 Atomic numbers I N= 19 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 Nuclear charges R N= 19 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 Current cartesian coordinates R N= 57 5.20987264E+00 1.03633229E-01 5.39772834E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 Atom Types C N= 19 Int Atom Types I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 Real atomic weights R N= 19 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 Atom residue info I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear ZEff R N= 19 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 Nuclear QMom R N= 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 19 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 57 5.21847065E+00 3.20493735E-01 5.46334582E+00 7.55289753E+00 4.25691195E+00 5.71016112E+00 5.30209526E+00 2.90337092E+00 6.03227308E+00 7.38564575E+00 -9.08630649E-01 4.57235584E+00 9.63625997E+00 4.44786333E-01 4.25026831E+00 9.72007076E+00 3.02754683E+00 4.81911664E+00 -1.28286062E+00 4.00862210E+00 8.13643366E+00 1.05138496E+00 7.94473113E+00 8.38322902E+00 -1.19918366E+00 6.59126532E+00 8.70529236E+00 8.84119370E-01 2.77918428E+00 7.24542705E+00 3.13491837E+00 4.13273060E+00 6.92331735E+00 3.21856063E+00 6.71561820E+00 7.49224186E+00 2.96768539E+00 -1.03281153E+00 5.78550722E+00 8.00688906E-01 1.96434443E-01 6.67647458E+00 7.63650499E+00 6.83979857E+00 6.27909520E+00 5.46933954E+00 8.06897401E+00 7.17009397E+00 1.19706808E+01 4.38115513E+00 4.49707439E+00 1.20542377E+01 6.96379487E+00 5.06596631E+00 9.88729008E+00 8.19309232E+00 5.95693176E+00 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 19 Int Atom Modified Types I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 76 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 19 3 3 3 2 2 3 2 2 2 3 3 3 2 2 3 2 2 2 2 IBond I N= 57 3 4 13 3 6 15 1 2 11 1 5 0 4 6 0 2 5 17 9 10 0 9 12 0 7 8 0 7 11 14 3 10 12 8 11 16 1 14 0 10 13 0 2 16 19 12 15 0 6 18 0 17 19 0 15 18 0 RBond R N= 57 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 Shell types I N= 95 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 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 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 1 1 Number of primitives per shell I N= 95 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 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 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 7 2 1 4 1 Shell to atom map I N= 95 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 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 Primitive exponents R N= 285 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 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 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 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 Contraction coefficients R N= 285 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 1.21999969E-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 1.21999969E-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 1.21999969E-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 Coordinates of each shell R N= 285 5.20987264E+00 1.03633229E-01 5.39772834E+00 5.20987264E+00 1.03633229E-01 5.39772834E+00 5.20987264E+00 1.03633229E-01 5.39772834E+00 5.20987264E+00 1.03633229E-01 5.39772834E+00 5.20987264E+00 1.03633229E-01 5.39772834E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 7.65990100E+00 4.25644005E+00 5.60610648E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 5.29718801E+00 2.88365493E+00 5.98435072E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 7.48240175E+00 -7.84421701E-01 4.39029312E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 9.46570259E+00 4.71139492E-01 4.06245660E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 1.00037235E+01 3.01589736E+00 4.59729712E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 -1.55469436E+00 4.03984344E+00 8.33589898E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 7.38654161E-01 8.12788319E+00 8.25135125E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 -1.04696214E+00 6.43659101E+00 8.51554999E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 5.94363879E-01 2.70160122E+00 7.45696847E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.03715577E+00 4.14077606E+00 6.94952147E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 3.05817452E+00 6.92777217E+00 7.43508240E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 2.86805391E+00 -9.69518586E-01 6.00495945E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 9.75636631E-01 1.37425735E-01 6.87827633E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 7.78651521E+00 6.97377965E+00 6.32265391E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 5.46162447E+00 7.84768242E+00 7.04270756E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.22934109E+01 4.44907067E+00 4.43074778E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.18714471E+01 6.71131131E+00 5.32605058E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 1.02066368E+01 8.35650690E+00 6.17660501E+00 Alpha Orbital Energies R N= 171 -1.03254720E+01 -1.03224275E+01 -1.03086098E+01 -1.03083394E+01 -1.03067698E+01 -1.03041200E+01 -1.03018203E+01 -1.03014692E+01 -1.02977536E+01 -1.02744592E+01 -1.02738702E+01 -1.02723675E+01 -1.02718470E+01 -1.02704840E+01 -1.02659241E+01 -1.02655544E+01 -1.02647766E+01 -1.02645962E+01 -1.02632576E+01 -9.74510804E-01 -9.40297129E-01 -9.24864502E-01 -8.90577526E-01 -8.81340660E-01 -8.22429511E-01 -8.20392684E-01 -8.02877524E-01 -7.85119300E-01 -7.48700092E-01 -6.88641333E-01 -6.77790596E-01 -6.73556331E-01 -6.43747903E-01 -5.75697984E-01 -5.68424378E-01 -5.65980849E-01 -5.48438304E-01 -5.14425852E-01 -5.03985980E-01 -4.88330895E-01 -4.87873667E-01 -4.84123045E-01 -4.71446490E-01 -4.43743704E-01 -4.33070379E-01 -3.86834697E-01 -3.75994718E-01 -3.50110059E-01 -3.40809990E-01 -3.38592292E-01 -3.27266132E-01 -3.22091319E-01 -3.15099550E-01 -3.08649004E-01 -2.79742072E-01 -2.56809381E-01 -2.39866724E-01 -2.03683138E-01 -1.70998045E-01 -1.32178352E-01 -1.15925154E-01 -1.00998234E-01 -9.22477154E-02 -8.98801834E-02 -7.68444117E-02 -6.92110724E-02 -4.05772237E-02 3.54709378E-02 4.37037675E-02 9.49975804E-02 1.18639742E-01 1.27538616E-01 1.47179052E-01 1.51885023E-01 1.57588903E-01 1.64774128E-01 1.76383819E-01 1.82765874E-01 1.83603230E-01 1.94310339E-01 2.10264249E-01 2.15989169E-01 2.20859840E-01 2.23194405E-01 2.26681653E-01 2.28178019E-01 2.39320427E-01 2.46718982E-01 2.55467139E-01 2.59060496E-01 2.59292231E-01 2.62675482E-01 2.74568855E-01 2.85795062E-01 2.91001520E-01 2.93757110E-01 2.94919163E-01 2.99600471E-01 3.06328278E-01 3.18480422E-01 3.20871467E-01 3.26874704E-01 3.29135374E-01 3.37411181E-01 3.55226587E-01 3.58633146E-01 3.59842107E-01 3.62729361E-01 3.67034926E-01 3.82907718E-01 3.88900381E-01 3.94263063E-01 4.01331986E-01 4.08573774E-01 4.13876815E-01 4.17219222E-01 4.25075691E-01 4.27479588E-01 4.34396599E-01 4.47435844E-01 4.55829554E-01 4.64025016E-01 4.76347424E-01 4.79691476E-01 4.97154286E-01 5.11677632E-01 5.16156870E-01 5.27562377E-01 5.35014898E-01 5.43719918E-01 5.55131418E-01 5.64754435E-01 5.79602057E-01 5.89403729E-01 6.05977936E-01 6.16698865E-01 6.31429580E-01 6.41886313E-01 6.50958691E-01 6.63110762E-01 6.72581789E-01 7.05664182E-01 7.30418118E-01 7.31342990E-01 7.39970096E-01 8.01541559E-01 8.06466331E-01 8.23224547E-01 8.72207043E-01 8.93738017E-01 9.21304323E-01 9.33646253E-01 1.05878612E+00 1.10321337E+00 1.10849031E+00 1.17883408E+00 1.19645548E+00 1.24750473E+00 1.24974914E+00 1.25989117E+00 1.27843116E+00 1.30332985E+00 1.32366645E+00 1.32483646E+00 1.38367504E+00 1.38773483E+00 1.42337625E+00 1.45068321E+00 1.48346460E+00 1.52763535E+00 1.56907662E+00 Alpha MO coefficients R N= 29241 9.97811167E-01 1.74605530E-02 -3.14701719E-02 -1.80462436E-05 -2.29976581E-04 -5.30575787E-05 3.28848750E-05 -8.52479610E-03 -1.89711198E-03 -2.56669880E-04 -5.05871130E-04 3.33016058E-03 -1.31746756E-05 5.75849711E-05 1.96256642E-05 -9.50417225E-03 2.67967694E-03 3.53039009E-03 4.78533462E-03 1.54819613E-04 4.32687750E-04 1.11665944E-05 2.47553729E-04 5.27408579E-05 -1.22869058E-03 -2.03460001E-02 -4.23526940E-03 4.15495360E-03 -1.71608072E-04 4.89341285E-03 5.98543500E-05 4.98172689E-05 -8.22195850E-06 -4.72207436E-04 2.61388526E-03 8.31259265E-04 2.14826601E-05 -2.04707673E-04 -9.80169946E-04 9.70478674E-05 1.01250733E-04 -7.44316796E-06 1.87832531E-03 1.48629653E-04 -5.63072273E-04 -4.08175410E-04 -6.77034668E-04 5.61301911E-03 9.00897325E-06 -2.53176673E-05 -3.95561457E-06 -2.73861596E-03 2.90612621E-03 1.66026472E-03 -7.40922896E-05 -2.31543460E-04 -5.48179728E-04 -1.40068705E-04 6.26278903E-05 4.66687740E-05 4.29417830E-04 -1.56772539E-03 -3.20844952E-04 -4.37588574E-05 -1.94155033E-04 1.11739790E-03 1.93964292E-05 -3.05267493E-05 -6.28057676E-06 -3.75923983E-04 -9.43914857E-05 9.75270810E-05 -3.75175174E-05 -1.29838901E-04 7.48595197E-04 4.46626460E-06 1.51241331E-05 4.01796712E-06 -9.70886768E-04 -1.31663515E-03 7.58323947E-05 -4.87221909E-04 -6.74535893E-04 5.53392534E-03 -1.16641182E-05 -2.30432612E-05 -3.18517878E-06 3.03607989E-03 2.80258305E-03 -4.22493745E-04 -3.41110833E-04 -5.08066734E-04 3.39170766E-03 1.77815108E-05 5.13687116E-05 6.09171809E-06 9.15804839E-03 4.13356714E-03 -1.91734028E-03 -1.39315086E-04 -1.70450573E-04 -1.44857310E-03 -1.16905521E-05 1.36319941E-04 2.55185845E-05 -1.34668584E-03 -1.78555244E-04 2.54428974E-04 4.26487669E-03 -1.69588568E-04 4.92376562E-03 -5.85665196E-05 4.43169396E-05 3.16011690E-05 9.61877968E-04 2.71441713E-03 1.74739845E-04 1.58659893E-05 -2.15112821E-04 -9.33387069E-04 -1.01425804E-04 9.51600466E-05 5.45383314E-05 -1.69131832E-03 -3.10102960E-04 4.92273061E-04 -1.17635874E-04 -1.77646974E-04 -1.44183253E-03 2.05785653E-05 1.29324491E-04 3.37976233E-05 1.50429342E-03 -8.07884993E-04 -5.43747364E-04 -1.22633129E-03 -2.42936816E-04 2.00572753E-03 -8.62301361E-07 1.17087949E-05 5.00545596E-06 3.22821728E-04 3.08540814E-04 1.01942721E-05 -6.77911078E-05 -2.28289413E-04 -5.47818441E-04 1.48067827E-04 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