modified_boat Freq RHF 3-21G Number of atoms I 16 Charge I 0 Multiplicity I 1 Number of electrons I 46 Number of alpha electrons I 23 Number of beta electrons I 23 Number of basis functions I 74 Number of independant functions I 74 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 166 165 1002 0 1 100 6 1 2 Num ILSW I 100 ILSW I N= 100 0 1 0 1 2 0 0 0 0 0 0 1000000 0 0 -1 0 0 0 0 1000000 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 1000000 1000000 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 38 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 66 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Virial Ratio R 2.001681258487373E+00 SCF Energy R -2.316028016314907E+02 Total Energy R -2.316028016314907E+02 RMS Force R 7.188960693926616E-05 RMS Density R 6.653182162643094E-10 Atomic numbers I N= 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 Nuclear charges R N= 16 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+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 1.00000000E+00 Current cartesian coordinates R N= 48 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 2.06952037E+00 -2.42052086E+00 2.36240046E+00 2.40600387E+00 -4.01653336E+00 -6.40936046E-01 2.95740207E+00 -3.66545884E-03 -2.79019279E+00 2.07733985E+00 2.41936402E+00 2.36070464E+00 -2.06593288E+00 2.42043566E+00 2.36293230E+00 2.41332940E+00 4.01020762E+00 -6.45311253E-01 -2.40457288E+00 4.01721184E+00 -6.39527021E-01 -2.07353866E+00 -2.41922996E+00 2.36122187E+00 -2.96334736E+00 3.68106184E-03 -2.78815941E+00 -2.41542698E+00 -4.01016181E+00 -6.44536400E-01 Atom Types C N= 16 Force Field I 0 MM charges R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 Real atomic weights R N= 16 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+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 1.00782504E+00 Atom residue info I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 16 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 16 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+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 -1.00000000E+00 Nuclear QMom R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 2.79284600E+00 2.79284600E+00 MicOpt I N= 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 48 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 2.06952037E+00 -2.42052086E+00 2.36240046E+00 2.40600387E+00 -4.01653336E+00 -6.40936046E-01 2.95740207E+00 -3.66545884E-03 -2.79019279E+00 2.07733985E+00 2.41936402E+00 2.36070464E+00 -2.06593288E+00 2.42043566E+00 2.36293230E+00 2.41332940E+00 4.01020762E+00 -6.45311253E-01 -2.40457288E+00 4.01721184E+00 -6.39527021E-01 -2.07353866E+00 -2.41922996E+00 2.36122187E+00 -2.96334736E+00 3.68106184E-03 -2.78815941E+00 -2.41542698E+00 -4.01016181E+00 -6.44536400E-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= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 16 Link Atoms I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 64 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 4 NBond I N= 16 4 3 4 4 3 4 1 1 1 1 1 1 1 1 1 1 IBond I N= 64 2 7 8 6 3 9 1 0 12 10 4 2 11 13 5 3 15 6 4 0 14 16 5 1 1 0 0 0 1 0 0 0 2 0 0 0 3 0 0 0 4 0 0 0 3 0 0 0 4 0 0 0 6 0 0 0 5 0 0 0 6 0 0 0 RBond R N= 64 1.50000000E+00 1.00000000E+00 1.00000000E+00 5.00000000E-01 1.50000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.50000000E+00 5.00000000E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 38 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 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= 38 3 2 1 3 2 1 3 2 1 3 2 1 3 2 1 3 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 Shell to atom map I N= 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 Primitive exponents R N= 66 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 66 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 66 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 114 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 2.06952037E+00 -2.42052086E+00 2.36240046E+00 2.06952037E+00 -2.42052086E+00 2.36240046E+00 2.40600387E+00 -4.01653336E+00 -6.40936046E-01 2.40600387E+00 -4.01653336E+00 -6.40936046E-01 2.95740207E+00 -3.66545884E-03 -2.79019279E+00 2.95740207E+00 -3.66545884E-03 -2.79019279E+00 2.07733985E+00 2.41936402E+00 2.36070464E+00 2.07733985E+00 2.41936402E+00 2.36070464E+00 -2.06593288E+00 2.42043566E+00 2.36293230E+00 -2.06593288E+00 2.42043566E+00 2.36293230E+00 2.41332940E+00 4.01020762E+00 -6.45311253E-01 2.41332940E+00 4.01020762E+00 -6.45311253E-01 -2.40457288E+00 4.01721184E+00 -6.39527021E-01 -2.40457288E+00 4.01721184E+00 -6.39527021E-01 -2.07353866E+00 -2.41922996E+00 2.36122187E+00 -2.07353866E+00 -2.41922996E+00 2.36122187E+00 -2.96334736E+00 3.68106184E-03 -2.78815941E+00 -2.96334736E+00 3.68106184E-03 -2.78815941E+00 -2.41542698E+00 -4.01016181E+00 -6.44536400E-01 -2.41542698E+00 -4.01016181E+00 -6.44536400E-01 Alpha Orbital Energies R N= 74 -1.11695187E+01 -1.11689568E+01 -1.11686252E+01 -1.11683433E+01 -1.11517868E+01 -1.11508800E+01 -1.09246508E+00 -1.03904323E+00 -9.44739376E-01 -8.78435076E-01 -7.75892369E-01 -7.25021574E-01 -6.64771882E-01 -6.27333423E-01 -6.12018258E-01 -5.63394152E-01 -5.40623683E-01 -5.23038223E-01 -5.04312688E-01 -4.85242561E-01 -4.76649305E-01 -3.13706072E-01 -2.91958864E-01 1.45440324E-01 1.71036733E-01 2.64348332E-01 2.87373250E-01 3.05771922E-01 3.18417264E-01 3.40730805E-01 3.56957798E-01 3.76315054E-01 3.86918967E-01 3.89311446E-01 4.25384409E-01 4.30315936E-01 4.80959033E-01 5.35387651E-01 5.93193199E-01 6.32952442E-01 8.41186154E-01 8.71747349E-01 9.68250900E-01 9.69061543E-01 9.86235732E-01 1.00498121E+00 1.01010443E+00 1.07033867E+00 1.08316418E+00 1.09472795E+00 1.12990605E+00 1.16196133E+00 1.18660355E+00 1.25685994E+00 1.25786348E+00 1.31740606E+00 1.32582508E+00 1.32648258E+00 1.36827564E+00 1.37290203E+00 1.37347989E+00 1.40841416E+00 1.41340700E+00 1.43860612E+00 1.46653404E+00 1.47398039E+00 1.61245265E+00 1.78606863E+00 1.84855440E+00 1.86732980E+00 1.97400136E+00 2.11143083E+00 2.63480343E+00 2.69695612E+00 Alpha MO coefficients R N= 5476 4.87702597E-01 5.45184159E-02 -9.96203512E-04 1.04076510E-03 1.34574112E-04 -5.39191801E-02 5.71957103E-03 -8.26989843E-03 1.46008592E-03 -1.49574087E-05 2.21829585E-05 3.73777213E-06 3.75472423E-04 -1.23918344E-07 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2.74976479E-01 3.30155629E-01 1.46136788E-01 4.46000975E-02 5.58487153E-04 2.29302720E-04 -2.75702198E-01 -3.31480915E-01 2.76484474E-01 3.31327437E-01 -1.47279758E-01 -4.60839254E-02 1.46611939E-01 4.52448923E-02 -2.75100793E-01 -3.30921139E-01 -3.84253320E-04 -7.48681456E-05 -1.45735251E-01 -4.40973183E-02 Total SCF Density R N= 2775 2.04089688E+00 1.11409992E-01 1.11183984E-01 -9.25075196E-03 1.27330213E-02 1.95285277E-01 -3.77746142E-03 1.20260698E-02 1.17103175E-03 3.12480165E-01 1.62239518E-03 -6.19789295E-03 -1.12301599E-02 -9.88153907E-03 2.95314710E-01 -4.23694701E-01 2.33333615E-01 -1.54439690E-02 -4.50308849E-02 2.59567071E-02 7.92575193E-01 1.92075644E-02 -4.74680946E-03 2.29741312E-01 -1.86441379E-02 2.85754551E-03 -8.21675165E-02 2.84645694E-01 -1.58704824E-02 2.27852413E-04 -1.10629161E-02 2.03370614E-01 2.93004458E-02 -2.06666460E-02 -2.42598052E-02 1.48839078E-01 2.53891538E-03 -2.81920745E-04 4.20256623E-03 1.93038803E-02 2.39887269E-01 1.85245428E-02 1.56363473E-02 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-2.53365562E-04 3.53136643E-05 1.51430926E-04 -8.82964539E-04 1.46389886E-05 -1.17152795E-04 3.59733070E-04 -5.12176904E-04 -6.07752078E-04 -7.00452729E-04 -1.49367366E-05 -9.34862567E-05 6.64166907E-04 3.64994119E-04 -3.89938177E-04 1.47771841E-03 1.74558991E-03 8.03479233E-04 -5.20806518E-03 -6.64639818E-04 1.37565134E-03 5.09316273E-02 1.22498260E-03 -3.89248850E-04 -2.15004868E-04 1.58676901E-06 -7.92191466E-05 -6.52354949E-05 2.37369799E-05 2.82676164E-04 2.20055521E-04 2.13905475E-03 -3.76785528E-03 4.46802758E-03 -9.47736505E-03 -2.22029149E-02 -2.07523283E-02 -4.66896931E-02 -2.88178280E-01 -1.24672320E-01 -2.64097536E-04 8.81444747E-05 1.64431004E-04 -1.26506600E-04 1.10151627E-03 2.81852334E-04 1.67410746E-05 -6.61341361E-05 1.08632910E-04 8.65727250E-06 5.01686384E-06 1.58001871E-05 -5.26705932E-05 2.29013687E-04 4.21001928E-06 -1.43472063E-05 -1.98569996E-05 -7.49555899E-06 -3.71044204E-04 -1.22944518E-03 -7.99334168E-04 1.04981310E-03 5.07382064E-03 2.95263321E-03 2.51889253E-04 1.23608936E-03 4.05871147E-04 5.22792625E-02 3.07916677E-01 2.87436663E-03 2.85176820E-03 -8.55264401E-04 7.08200771E-05 -2.30165847E-03 3.62625386E-04 -2.32277560E-03 1.17466924E-03 2.15767250E-04 -3.33353359E-05 4.07330294E-03 -4.58205311E-04 5.50116996E-03 1.48640173E-02 1.16625385E-02 -3.43173664E-02 -1.29432125E-01 -1.43537899E-01 -1.13817205E-04 -1.08030989E-04 2.92048218E-04 -6.57515558E-04 2.85250602E-04 5.36688325E-04 -7.09029593E-06 -1.79158101E-05 -1.81173498E-05 3.81407148E-04 8.39366793E-05 8.45857356E-05 -2.25501708E-04 4.95723351E-04 4.12482453E-04 9.52862749E-05 7.56039510E-06 8.57220229E-05 -3.87401533E-04 7.97688677E-04 6.53350656E-04 -7.71502731E-03 -3.03534138E-02 -1.28459860E-02 1.48280590E-03 -3.10978202E-04 1.11854459E-03 3.53739750E-02 1.37890205E-01 1.42291119E-01 Dipole Moment R N= 3 5.04556259E-04 2.29338442E-04 6.23817138E-02 Dipole Derivatives R N= 144 7.31274672E-02 -7.11001638E-02 -3.62607711E-02 8.29863786E-03 5.49670925E-02 3.79302756E-02 1.81837841E-01 3.42492056E-02 6.47062670E-02 -5.65666184E-01 4.98585394E-04 3.21878279E-03 3.13237442E-04 -7.07284081E-02 1.22418732E-04 -2.58833196E-01 5.06560930E-04 1.29108042E-01 7.34454984E-02 7.13555175E-02 -3.60092456E-02 -8.23618760E-03 5.48033049E-02 -3.80801716E-02 1.81771667E-01 -3.50934417E-02 6.47415804E-02 7.34829450E-02 -7.06911323E-02 3.62174097E-02 8.36874606E-03 5.52484140E-02 -3.79381433E-02 -1.81858586E-01 -3.45796855E-02 6.46061518E-02 -5.64997529E-01 9.66129152E-04 -2.04519880E-03 9.25623796E-04 -7.16329133E-02 1.00561242E-04 2.59556463E-01 -3.13919567E-04 1.28903325E-01 7.40634973E-02 7.08443265E-02 3.64612179E-02 -8.53897019E-03 5.48476426E-02 3.79171144E-02 -1.81609471E-01 3.53236276E-02 6.45736376E-02 7.79910394E-02 4.55739174E-02 6.90788320E-03 1.37757687E-02 2.52274005E-02 -1.90563425E-02 -3.25540286E-02 2.95479774E-02 -9.19854227E-02 5.48325903E-02 9.28435916E-02 1.85142815E-02 6.36969033E-02 -6.45288159E-02 -4.36866079E-02 1.72919112E-02 -5.65670968E-02 2.48686573E-02 1.53484623E-01 -1.19093019E-04 6.24343215E-03 -9.87494311E-05 3.96231430E-02 -2.77251142E-06 1.10490937E-01 -1.93909513E-04 -1.24114199E-01 7.77076645E-02 -4.58898061E-02 6.68743196E-03 -1.39570688E-02 2.53208502E-02 1.88245862E-02 -3.27665512E-02 -2.95948347E-02 -9.18524496E-02 7.80500684E-02 4.55396776E-02 -7.17185386E-03 1.37735509E-02 2.51084411E-02 1.90029516E-02 3.25529145E-02 -2.95941275E-02 -9.20179809E-02 5.43534667E-02 -9.30491239E-02 1.85556303E-02 -6.39181008E-02 -6.42785151E-02 4.37859624E-02 1.75076568E-02 5.68952395E-02 2.45759794E-02 5.47509707E-02 9.25988699E-02 -1.85935181E-02 6.37085931E-02 -6.46893452E-02 4.36783320E-02 -1.73025546E-02 5.64476031E-02 2.49828703E-02 7.78582163E-02 -4.59409987E-02 -7.07898322E-03 -1.40171061E-02 2.53003157E-02 -1.88409583E-02 3.25311855E-02 2.95469373E-02 -9.17432206E-02 1.53351569E-01 -2.11408297E-04 -6.87576297E-03 -1.80080186E-04 3.96608138E-02 -2.09895875E-05 -1.11097165E-01 1.81499318E-04 -1.24020594E-01 5.41640958E-02 -9.32188889E-02 -1.87707358E-02 -6.39147980E-02 -6.42494209E-02 -4.37362163E-02 -1.75190242E-02 -5.67616354E-02 2.46673567E-02 Polarizability R N= 6 6.36907624E+01 2.00887720E-02 7.42071890E+01 1.66070230E-02 -3.38292580E-03 5.03418478E+01 Polarizability Derivatives R N= 288 8.54386367E+00 -1.37471094E+00 4.53564414E+00 1.59297566E+00 -6.63871013E+00 -7.99201464E-01 -1.72132172E+00 4.88531789E+00 2.47722819E-01 3.24647890E-02 -1.27844594E+00 -6.88203855E-02 1.69325693E+00 -2.70213096E+00 2.96329985E+00 2.27139352E-01 2.30708740E+00 -3.76600987E+00 7.07597576E+00 -1.87332344E-02 -3.54654365E+00 -2.40832820E+00 9.86545188E-03 4.60974599E-01 -3.64575737E-03 -7.01771378E+00 2.09128785E-02 1.81183860E-02 4.81120081E+00 1.51166996E-04 -1.56885183E+00 2.21387467E-03 -3.29247126E+00 9.42837377E-02 3.38021302E-03 4.83031812E+00 8.61389922E+00 1.38225539E+00 4.53825855E+00 1.61595267E+00 6.63063671E+00 -8.06557966E-01 1.70928149E+00 4.88406673E+00 -2.74304434E-01 -5.01633887E-02 -1.29399419E+00 6.21472796E-02 1.68254414E+00 2.69604544E+00 2.94516576E+00 2.09329846E-01 -2.32449363E+00 -3.76078875E+00 -8.59584791E+00 1.35687731E+00 -4.54119441E+00 1.58342408E+00 -6.64527771E+00 7.90294042E-01 1.69761635E+00 -4.89512815E+00 -2.60108107E-01 3.12197082E-02 -1.28259998E+00 6.65763299E-02 1.68063473E+00 -2.70346965E+00 2.95509702E+00 -2.36758457E-01 -2.30885154E+00 -3.77205602E+00 -7.08859398E+00 2.97286910E-02 3.53755830E+00 -2.39401519E+00 8.47479877E-03 -4.44325368E-01 4.87443069E-02 7.02648833E+00 9.74104188E-04 1.99407188E-02 4.81376542E+00 1.11216721E-03 -1.55289827E+00 2.35899912E-03 -3.29636311E+00 -7.77115462E-02 1.71174412E-03 4.83213134E+00 -8.54364178E+00 -1.37417889E+00 -4.52475375E+00 1.61331266E+00 6.63757749E+00 7.97058247E-01 -1.72474099E+00 -4.88174938E+00 2.59923404E-01 -4.87189487E-02 -1.29325942E+00 -6.13911837E-02 1.69515180E+00 2.70145767E+00 2.94819060E+00 -2.18486039E-01 2.31873124E+00 -3.76108298E+00 -2.14434534E-01 -5.77876125E-01 -2.23330302E-01 1.53754704E+00 6.25180845E-01 9.48492479E-01 6.16661451E-02 8.30121843E-01 -1.80369554E+00 -2.18465796E-01 1.37089148E+00 -3.61596616E-01 5.58097081E-01 -6.63074667E-01 1.15747979E+00 1.77245841E+00 -2.28099686E+00 6.35096228E+00 4.47081839E-01 -1.98309940E+00 1.18031274E+00 -1.12937409E+00 9.30422035E-01 2.20025396E-01 -9.68510353E-01 2.72204353E+00 -7.73543552E+00 5.31025052E-01 -1.88795790E+00 -8.60690198E-01 -8.31309200E-01 9.89697607E-01 -2.37203185E+00 1.06900966E+00 -2.37472680E+00 -1.09972430E+00 9.57465534E-01 1.36720572E-03 6.06403495E-01 -1.60644266E+00 -1.10122006E-03 2.31858352E-01 7.43802447E-04 6.21602065E-01 -1.76011596E-03 1.31645481E-03 -1.20426098E+00 -1.37602854E-03 -1.26108718E+00 1.89415510E-03 -1.86869633E-01 3.09640807E+00 -4.41845892E-03 -7.79593815E+00 -2.11310673E-01 5.84008921E-01 -2.19772630E-01 1.53677370E+00 -6.22931070E-01 9.52901286E-01 -5.72986483E-02 8.36706451E-01 1.80799614E+00 2.19891294E-01 1.37377814E+00 3.65052403E-01 5.67848107E-01 6.69184334E-01 1.16046965E+00 1.78445465E+00 2.28572691E+00 6.34604896E+00 2.25701741E-01 5.79043817E-01 2.27579294E-01 1.53621929E+00 6.29740975E-01 -9.44715741E-01 -6.39681853E-02 -8.28869751E-01 1.80309379E+00 -2.18433475E-01 1.37083605E+00 3.62262948E-01 5.54009152E-01 -6.62596160E-01 1.15814300E+00 -1.76943101E+00 2.28142645E+00 6.35327667E+00 4.48745615E-01 1.98624504E+00 1.18337552E+00 -1.13472355E+00 -9.31917426E-01 2.23924611E-01 9.76458084E-01 2.72761104E+00 7.71214905E+00 -5.33949497E-01 -1.89196925E+00 8.63603975E-01 -8.36120208E-01 -9.93836993E-01 -2.37251487E+00 1.07644222E+00 2.37791639E+00 -1.10903254E+00 -4.40070638E-01 1.98174963E+00 -1.17988037E+00 -1.12761503E+00 9.29001527E-01 -2.18244139E-01 9.67256575E-01 -2.72068844E+00 7.73807527E+00 5.30863597E-01 -1.88678672E+00 8.59773888E-01 -8.33020478E-01 9.88120621E-01 -2.37033766E+00 -1.06675660E+00 2.37294930E+00 -1.09724543E+00 2.13029114E-01 -5.82346620E-01 2.23094075E-01 1.53327921E+00 -6.29076852E-01 -9.48280375E-01 5.76503383E-02 -8.34205762E-01 -1.80733757E+00 2.19049828E-01 1.37317588E+00 -3.64531222E-01 5.61571950E-01 6.67552562E-01 1.15962465E+00 -1.77703365E+00 -2.28397584E+00 6.34778013E+00 -9.71279124E-01 -1.36777481E-03 -6.06541446E-01 -1.61333926E+00 -9.66107872E-05 -2.41892769E-01 -2.13194208E-04 -6.24390332E-01 3.06546601E-03 9.60444625E-04 -1.20363548E+00 8.72953152E-04 -1.27157396E+00 1.85633201E-03 -1.85120355E-01 -3.10799041E+00 5.07926785E-03 -7.78993158E+00 -4.60583858E-01 -1.98896303E+00 -1.19020956E+00 -1.13564632E+00 -9.31788813E-01 -2.22311189E-01 -9.79718244E-01 -2.73121228E+00 -7.71127165E+00 -5.35119167E-01 -1.89073791E+00 -8.63147477E-01 -8.38252754E-01 -9.95273169E-01 -2.37176158E+00 -1.07535821E+00 -2.37654580E+00 -1.10870788E+00 HyperPolarizability R N= 10 -1.03735148E-01 -3.03057366E-02 9.03486900E-02 -2.07391008E-03 -1.47019557E+01 -2.54343860E-02 -3.96588408E+01 1.81461710E-02 -5.53844647E-03 2.89772642E+01 QEq coupling tensors R N= 96 -3.09665442E-01 -6.25266999E-03 1.82739764E-01 -3.91654362E-02 -2.89610710E-02 1.26925678E-01 -2.03487186E-01 3.38624795E-04 1.36290380E-01 -3.33301330E-02 4.70255044E-07 6.71968056E-02 -3.09648509E-01 7.13361558E-03 1.82739723E-01 -3.87094955E-02 2.89303096E-02 1.26908786E-01 -3.09690315E-01 -5.94231515E-03 1.82743995E-01 3.95276287E-02 2.89220879E-02 1.26946320E-01 -2.02953489E-01 4.57500905E-04 1.36011853E-01 3.38428100E-02 -9.43848068E-05 6.69416367E-02 -3.09632422E-01 7.14350250E-03 1.82720166E-01 3.92462772E-02 -2.89721366E-02 1.26912256E-01 1.84628165E-01 -3.48406686E-04 1.69492232E-01 -7.34052370E-03 3.61517309E-02 -3.54120397E-01 1.68610295E-01 8.21261862E-02 -2.17898330E-01 5.16339606E-02 -2.18816219E-01 4.92880349E-02 1.75671156E-01 7.54661001E-06 1.60510018E-01 8.99091182E-02 -1.61199579E-04 -3.36181174E-01 1.84598445E-01 2.52165078E-04 1.69401672E-01 -8.14283015E-03 -3.69076145E-02 -3.54000117E-01 1.84583216E-01 -3.98107496E-04 1.69431086E-01 6.73327916E-03 -3.60926551E-02 -3.54014302E-01 1.68354516E-01 -8.26115239E-02 -2.16903820E-01 5.20902137E-02 2.19142997E-01 4.85493036E-02 1.68605671E-01 8.21214816E-02 -2.18181565E-01 -5.15969341E-02 2.18715725E-01 4.95758942E-02 1.84665732E-01 3.06865171E-04 1.69448334E-01 7.18387073E-03 3.68421682E-02 -3.54114065E-01 1.75274345E-01 -4.64864165E-06 1.60495365E-01 -9.10546593E-02 1.62723816E-04 -3.35769710E-01 1.68117428E-01 -8.30518598E-02 -2.16759975E-01 -5.23541785E-02 -2.18990137E-01 4.86425469E-02 Mulliken Charges R N= 16 -4.27322609E-01 -2.19256118E-01 -4.27410006E-01 -4.27274120E-01 -2.19562985E-01 -4.27234674E-01 2.17623814E-01 2.14994444E-01 2.08757206E-01 2.17678207E-01 2.17679561E-01 2.14963689E-01 2.15008541E-01 2.17731633E-01 2.08725443E-01 2.14897973E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 48 Opt point 1 Results for each geome R N= 2 -2.31602802E+02 0.00000000E+00 Opt point 1 Geometries R N= 48 2.01872406E+00 -2.28136093E+00 3.37763765E-01 2.62486056E+00 -3.09205968E-03 -7.83382140E-01 2.02345123E+00 2.27724580E+00 3.36356012E-01 -2.01755268E+00 2.28143346E+00 3.38087882E-01 -2.62624566E+00 3.08333507E-03 -7.82086893E-01 -2.02336697E+00 -2.27744106E+00 3.36828648E-01 2.06952037E+00 -2.42052086E+00 2.36240046E+00 2.40600387E+00 -4.01653336E+00 -6.40936046E-01 2.95740207E+00 -3.66545884E-03 -2.79019279E+00 2.07733985E+00 2.41936402E+00 2.36070464E+00 -2.06593288E+00 2.42043566E+00 2.36293230E+00 2.41332940E+00 4.01020762E+00 -6.45311253E-01 -2.40457288E+00 4.01721184E+00 -6.39527021E-01 -2.07353866E+00 -2.41922996E+00 2.36122187E+00 -2.96334736E+00 3.68106184E-03 -2.78815941E+00 -2.41542698E+00 -4.01016181E+00 -6.44536400E-01 Opt point 1 Gradient at each geome R N= 48 -1.25543949E-04 2.98508974E-05 1.14505015E-04 -8.59467320E-05 7.42894932E-05 -1.04577714E-04 -6.17769244E-05 -1.37747722E-04 1.59677823E-04 -3.24386043E-05 -6.53546672E-06 -1.04867180E-04 5.55300684E-05 1.91713103E-05 -1.15790898E-04 1.95002290E-04 -3.69838380E-05 1.92189855E-04 2.24572743E-05 3.70180914E-06 -3.29675163E-06 -1.65774815E-05 -7.99517335E-06 1.04850082E-05 2.24827806E-05 2.88219469E-05 -6.36452845E-05 5.63420267E-05 3.41158296E-05 -2.09745768E-06 2.63860862E-05 -2.63764688E-06 4.37935856E-05 -3.79148539E-05 -8.70310895E-06 -2.96817819E-05 8.04929832E-05 3.14380573E-05 5.50552042E-05 -1.60043433E-05 -6.11591419E-06 -1.57580313E-05 -6.31931890E-05 -2.16102990E-05 -6.66569228E-05 -1.92974319E-05 6.93982507E-06 -6.93344687E-05 Optimization Number of geometries I N= 1 1