pyrZM Freq RB3LYP LANL2DZ Number of atoms I 11 Charge I 0 Multiplicity I 1 Number of electrons I 42 Number of alpha electrons I 21 Number of beta electrons I 21 Number of basis functions I 64 Number of independant functions I 64 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 63 7 1002 0 0 100 6 18 -502 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 402 200000 5 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 40 Highest angular momentum I 1 Largest degree of contraction I 7 Number of primitive shells I 110 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.006275729718849E+00 SCF Energy R -2.482394153892917E+02 Total Energy R -2.482394153892917E+02 RMS Force R 5.176810616619543E-08 RMS Density R 2.531849760676356E-09 Atomic numbers I N= 11 7 6 6 6 6 6 1 1 1 1 1 Nuclear charges R N= 11 7.00000000E+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 Current cartesian coordinates R N= 33 -5.15628779E-03 3.07575720E-05 2.46823812E-03 1.21040038E-03 -2.07721260E-04 5.34488824E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 3.65807998E-03 -2.99360968E-04 7.39918009E+00 3.91672393E+00 -5.59107554E-05 2.07287762E-01 -3.92653665E+00 9.87144676E-05 2.16634433E-01 4.10098732E+00 -2.71205652E-04 4.95220340E+00 -4.09949101E+00 -1.09518711E-04 4.96197520E+00 Atom Types C N= 11 Int Atom Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 14 12 12 12 12 12 1 1 1 1 1 Real atomic weights R N= 11 1.40030740E+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 Atom residue info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 11 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 11 2 0 0 0 0 0 1 1 1 1 1 Nuclear ZEff R N= 11 -4.55000000E+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 Nuclear QMom R N= 11 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 0.00000000E+00 Nuclear GFac R N= 11 4.03761000E-01 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 MicOpt I N= 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 33 -5.15628779E-03 3.07575720E-05 2.46823812E-03 1.21040038E-03 -2.07721260E-04 5.34488824E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 3.65807998E-03 -2.99360968E-04 7.39918009E+00 3.91672393E+00 -5.59107554E-05 2.07287762E-01 -3.92653665E+00 9.87144676E-05 2.16634433E-01 4.10098732E+00 -2.71205652E-04 4.95220340E+00 -4.09949101E+00 -1.09518711E-04 4.96197520E+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= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 11 Int Atom Modified Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 44 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 2 3 3 3 3 3 1 1 1 1 1 IBond I N= 33 3 4 0 5 6 7 5 8 1 6 9 1 10 2 3 11 2 4 2 0 0 3 0 0 4 0 0 5 0 0 6 0 0 RBond R N= 33 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+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 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= 40 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 Number of primitives per shell I N= 40 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 Shell to atom map I N= 40 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 Primitive exponents R N= 110 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 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 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= 110 1.18999955E-03 9.09899654E-03 4.41449832E-02 1.50463943E-01 3.56740864E-01 4.46532830E-01 1.45602945E-01 -1.60405033E-01 1.05821522E+00 1.00000000E+00 1.82539982E-02 1.16460989E-01 3.90177962E-01 6.37101939E-01 1.00000000E+00 1.21999969E-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 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= 120 -5.15628779E-03 3.07575720E-05 2.46823812E-03 -5.15628779E-03 3.07575720E-05 2.46823812E-03 -5.15628779E-03 3.07575720E-05 2.46823812E-03 -5.15628779E-03 3.07575720E-05 2.46823812E-03 -5.15628779E-03 3.07575720E-05 2.46823812E-03 1.21040038E-03 -2.07721260E-04 5.34488824E+00 1.21040038E-03 -2.07721260E-04 5.34488824E+00 1.21040038E-03 -2.07721260E-04 5.34488824E+00 1.21040038E-03 -2.07721260E-04 5.34488824E+00 1.21040038E-03 -2.07721260E-04 5.34488824E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 3.65807998E-03 -2.99360968E-04 7.39918009E+00 3.65807998E-03 -2.99360968E-04 7.39918009E+00 3.91672393E+00 -5.59107554E-05 2.07287762E-01 3.91672393E+00 -5.59107554E-05 2.07287762E-01 -3.92653665E+00 9.87144676E-05 2.16634433E-01 -3.92653665E+00 9.87144676E-05 2.16634433E-01 4.10098732E+00 -2.71205652E-04 4.95220340E+00 4.10098732E+00 -2.71205652E-04 4.95220340E+00 -4.09949101E+00 -1.09518711E-04 4.96197520E+00 -4.09949101E+00 -1.09518711E-04 4.96197520E+00 Alpha Orbital Energies R N= 64 -1.43342316E+01 -1.02315609E+01 -1.02315475E+01 -1.02176912E+01 -1.02096993E+01 -1.02096761E+01 -9.47572496E-01 -8.06885802E-01 -7.66454577E-01 -6.32779823E-01 -6.30393138E-01 -5.30193941E-01 -4.81554917E-01 -4.75169727E-01 -4.36245840E-01 -4.05537563E-01 -3.96152149E-01 -3.69114183E-01 -2.88310351E-01 -2.68175850E-01 -2.47483752E-01 -3.14929351E-02 -2.06865870E-02 1.25108232E-01 1.45638590E-01 1.49694842E-01 1.55721270E-01 1.77893579E-01 1.79876045E-01 2.14472296E-01 2.38546640E-01 2.73075250E-01 2.75503915E-01 2.95115090E-01 3.15256593E-01 3.50822339E-01 3.58200470E-01 3.66039407E-01 3.85686876E-01 4.11205707E-01 4.20119995E-01 4.43410727E-01 4.45209781E-01 4.56924042E-01 4.90513619E-01 5.09463962E-01 5.71564056E-01 6.23369424E-01 6.46444673E-01 6.65930935E-01 6.75114891E-01 7.09876365E-01 7.15299935E-01 9.02505240E-01 1.05837688E+00 1.06811715E+00 1.07765271E+00 1.09980892E+00 1.15008788E+00 1.19511696E+00 1.21549896E+00 1.37264374E+00 1.44816514E+00 1.66868697E+00 Alpha MO coefficients R N= 4096 9.98199842E-01 1.14838254E-02 -1.12148550E-02 2.50382940E-06 -9.37324258E-08 2.10074383E-03 -4.24288079E-06 1.58829011E-07 -3.55957775E-03 -1.49809408E-05 -2.71511192E-04 3.00562166E-03 -4.89084667E-08 1.83314797E-09 -4.10255226E-05 1.60211235E-07 -5.97012261E-09 1.34476110E-04 7.28285232E-05 -1.66637057E-05 2.70113520E-03 -8.59070608E-05 2.81268713E-09 -2.50129425E-05 -3.65402185E-03 4.04045050E-08 7.13593906E-04 7.28285144E-05 -1.66635360E-05 2.70113464E-03 8.58473196E-05 -5.73531322E-10 -2.52176630E-05 3.65570929E-03 -1.03703972E-07 7.04883482E-04 6.15962236E-06 8.40828724E-05 -1.62578570E-03 -2.40732503E-05 -5.34543446E-09 1.30481220E-04 1.99444100E-03 -3.10247373E-08 -1.88580887E-04 6.15962277E-06 8.40829643E-05 -1.62578721E-03 2.43841799E-05 -6.29921565E-09 1.30423439E-04 -1.99488357E-03 4.76265567E-08 -1.83826861E-04 -5.53701548E-05 -4.01901757E-04 -2.70243556E-04 1.75008038E-03 -2.70243321E-04 1.75007869E-03 1.04150280E-04 -5.74415963E-04 1.04150247E-04 -5.74415065E-04 -2.46393564E-08 1.25945934E-07 -3.78971010E-07 3.43048017E-04 -6.76011942E-09 -5.08708975E-07 -1.68661448E-04 3.33883638E-09 7.51675238E-08 -1.25952443E-07 -2.48077601E-07 1.35893227E-06 3.28072217E-04 -6.46721738E-09 -4.32051785E-07 -7.16563868E-03 1.41265301E-07 9.10872102E-06 -7.05190375E-01 -1.13755040E-02 1.30391178E-02 3.06831796E-04 -1.23244344E-08 1.40258642E-04 -7.95325515E-04 -1.41784252E-07 3.53018552E-03 7.05647586E-01 1.13823759E-02 -1.30456700E-02 3.06822323E-04 2.29851408E-10 -1.41050006E-04 -8.01970106E-04 1.73270673E-07 -3.52887575E-03 -8.66863959E-03 -8.36676397E-05 -4.61700943E-04 4.55000047E-06 9.13196634E-09 -2.06695377E-04 -5.17334716E-04 -3.01655463E-07 6.98993494E-03 8.67389786E-03 8.32653959E-05 4.63976686E-04 5.01266973E-06 -9.33019099E-09 2.06902820E-04 -5.35027977E-04 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3.29808388E-07 -3.43707004E-04 -4.76649856E-03 1.61811519E-07 2.28851672E-03 -4.77820175E-03 3.65804925E-07 -2.27429342E-03 4.32795531E-03 -1.27294048E-06 2.91189896E-02 4.27256249E-03 1.32679212E-06 -2.91527571E-02 5.87259082E-02 -6.54687614E-08 -4.08086195E-03 -2.16437255E-07 3.28275401E-07 -4.28031094E-02 1.35742209E-05 1.45553732E-07 8.58716556E-03 2.84676854E-07 3.82156871E-07 8.58715730E-03 3.74458967E-07 2.89452170E-07 5.63745691E-03 1.17348837E-07 -2.34120306E-07 5.63749287E-03 1.26799716E-06 -6.35372473E-07 2.73732259E-02 1.82988647E-06 -2.16377127E-07 7.68871389E-04 -3.43743807E-04 1.35794361E-05 -3.47174833E-01 2.65068208E-03 2.77699227E-07 1.19010715E-03 -2.63649179E-03 3.81551640E-07 1.20190544E-03 -5.93043615E-03 8.08522556E-07 -9.87713304E-03 5.89676799E-03 5.72322234E-07 -9.82185846E-03 3.62777710E-04 -1.49794379E-05 3.63156808E-01 -3.08821756E-02 1.21416335E-07 9.19513739E-03 1.15416792E-03 1.75668898E-07 -1.35484280E-03 -2.47255293E-01 -1.94583364E-06 1.34579429E-01 -1.64178844E-03 3.27813428E-07 -1.90244564E-03 4.74108615E-03 3.30127021E-07 -6.39695222E-03 4.26217649E-05 2.00903716E-09 -3.27212143E-04 1.26112456E-04 -4.72491741E-09 -7.77806700E-05 2.73887793E-01 1.53263164E-06 -3.98833953E-03 -8.59891878E-07 1.86325732E-07 6.99147587E-03 5.66435407E-07 -2.10164104E-06 -4.20261293E-02 2.16652024E-06 4.59650936E-07 1.06436506E-02 5.04688374E-07 -1.16966721E-06 6.98863735E-03 8.88465897E-07 3.97457270E-08 -5.97995381E-04 -6.94760856E-09 -6.59521614E-08 -2.89606321E-04 1.98335677E-08 1.15831221E-06 2.67732993E-02 -2.24344133E-02 -2.34947056E-07 1.12207979E-02 -1.58536784E-03 5.71124358E-07 -5.10469219E-03 1.38092659E-01 2.09811042E-06 -1.50259223E-01 -4.86823210E-03 5.63142538E-07 1.71662973E-04 2.72069789E-02 2.23826337E-07 -1.00835759E-02 -1.17297614E-03 9.78045366E-09 -2.99273384E-04 1.29373077E-03 -7.25503954E-09 -6.99270603E-04 -1.35491559E-01 -3.00490606E-06 1.54180842E-01 -3.08504532E-02 9.36717567E-07 -9.09479752E-03 1.16114608E-03 5.55727036E-08 1.33996160E-03 -1.62569784E-03 1.57236587E-07 1.90671773E-03 -2.47905159E-01 1.00646420E-05 -1.34346895E-01 4.62384291E-05 -2.73950989E-08 3.26350359E-04 4.69135959E-03 -2.38820050E-07 6.36174524E-03 1.23210368E-04 -1.15484281E-08 7.58145223E-05 -7.68098095E-04 4.84220922E-08 -5.22001689E-04 2.74533629E-01 -4.74493325E-07 -3.98832306E-03 -4.96776163E-07 4.50369712E-08 6.99146200E-03 5.13545729E-07 2.55239156E-08 1.06436343E-02 4.30100678E-07 1.02199243E-05 -4.20261911E-02 7.45298487E-06 -6.49388426E-08 -5.97999278E-04 -1.97936019E-08 1.26099146E-06 6.98863447E-03 6.34330570E-07 4.96508352E-08 -2.89605600E-04 1.66652929E-08 1.77210850E-09 5.04271002E-04 1.45955415E-08 -1.09301490E-05 2.67733845E-02 2.25346824E-02 -1.12242678E-06 1.11890452E-02 1.57043469E-03 5.08989551E-07 -5.11159331E-03 4.87244222E-03 3.71255591E-07 1.55480783E-04 -1.37859959E-01 7.52379690E-06 -1.49609966E-01 1.17219827E-03 -3.63488011E-08 -3.02885291E-04 -2.72422579E-02 1.29772534E-06 -1.00338185E-02 -1.29569076E-03 4.38335190E-08 -6.96375531E-04 5.24807465E-04 -6.10443811E-09 4.09285273E-04 1.35204836E-01 -8.32690278E-06 1.53535671E-01 1.88843524E-03 1.06214301E-07 4.08475461E-04 -1.57281086E-02 1.13718705E-06 -1.68266322E-02 2.03553096E-03 -2.80749080E-07 6.18101128E-03 6.67708143E-04 -6.46059273E-08 9.81468241E-04 -2.83645287E-01 1.02401240E-05 -1.21535388E-01 -2.44755356E-03 5.22499144E-08 3.57921069E-03 7.32550118E-04 -1.26208620E-07 6.50131102E-04 6.55732863E-04 -4.56343315E-08 -6.35863993E-04 -6.10928965E-05 -3.16729517E-08 -1.16597630E-04 2.96729318E-01 1.40006679E-07 8.19433391E-03 6.30333827E-07 -4.18638910E-07 3.85061860E-03 3.75564408E-08 1.40087891E-06 1.76150516E-03 2.37525196E-07 -1.24240309E-07 -3.86559205E-04 1.38629629E-08 1.02173588E-05 -3.98619632E-02 6.13259472E-06 4.13218608E-08 8.26833764E-03 3.44054686E-07 -7.48491129E-08 -4.17966919E-03 -2.42775482E-07 -1.17373009E-07 -3.07085679E-03 -1.39402997E-07 -2.46439462E-08 -1.92840589E-03 -8.94694329E-08 -1.10349359E-05 2.70859079E-02 -3.48364099E-04 6.45164456E-07 -6.11292590E-03 1.80284574E-02 -6.51574039E-07 1.04604461E-02 -3.15066826E-02 9.81177009E-07 -6.28401331E-03 2.32593226E-03 -1.26950284E-08 -1.13284340E-03 -1.21045727E-01 6.12404481E-06 -1.23455417E-01 3.83047828E-03 3.39003712E-07 -1.02742260E-03 -4.86932069E-04 -2.20072727E-07 9.75690858E-04 9.77202535E-04 -1.70924097E-07 3.35354586E-04 -2.73766119E-04 -8.64040338E-08 1.29022879E-04 1.27905347E-01 -6.93067468E-06 1.25726354E-01 1.88825740E-03 1.43852441E-07 -4.27547116E-04 -1.57307650E-02 -3.65926821E-07 1.68890675E-02 6.59837492E-04 2.32262135E-08 -9.85697744E-04 2.09583111E-03 2.69594480E-07 -6.20112402E-03 -2.46524839E-03 3.71822633E-07 -3.57579877E-03 -2.83066487E-01 -6.28120552E-07 1.21916203E-01 7.32156010E-04 -6.79946913E-08 -6.49550877E-04 -6.01589384E-05 -4.21935856E-08 1.17046164E-04 6.54918163E-04 -1.01645438E-07 6.35103859E-04 -8.27233031E-04 -4.88510874E-09 5.94054087E-04 2.96118892E-01 1.09960636E-07 8.19434534E-03 6.46525324E-07 1.19077986E-06 3.85059678E-03 -6.28548368E-07 8.32347353E-08 -3.86556286E-04 5.25569798E-08 -1.41184514E-06 1.76152699E-03 4.84548602E-07 3.82613457E-07 8.26832516E-03 4.84754889E-07 -6.06477042E-07 -3.98620981E-02 1.34344281E-06 -1.19346735E-07 -4.17964614E-03 -2.17440117E-07 -4.91874789E-08 -1.92840669E-03 -9.40684839E-08 -3.00343836E-08 -3.07086126E-03 -1.64348658E-07 4.80316636E-08 2.66751055E-04 -1.70453063E-08 4.02270450E-07 2.70860232E-02 3.29285417E-04 6.31753193E-07 -6.11277556E-03 -1.79660346E-02 5.98396320E-08 1.04631070E-02 -2.33014904E-03 7.89681331E-08 -1.12493454E-03 3.14866646E-02 -2.61328081E-07 -6.34421771E-03 -3.82707154E-03 4.89565529E-07 -1.00973919E-03 1.21426459E-01 1.35403325E-06 -1.24034815E-01 4.87513531E-04 -2.39333288E-07 9.76088057E-04 2.74216464E-04 -9.71693909E-08 1.28092562E-04 -9.77965406E-04 -1.32346096E-07 3.36133807E-04 -5.91162160E-04 6.39476713E-09 3.85754492E-04 -1.28311756E-01 -1.89037766E-06 1.26337306E-01 Dipole Moment R N= 3 1.25633483E-03 -4.70307187E-05 1.05375894E+00 Dipole Derivatives R N= 99 -3.83427073E-01 2.39608888E-06 1.82800065E-05 2.40637562E-06 -2.61591314E-01 4.72156684E-06 2.00588206E-05 4.70935971E-06 -3.67449792E-01 9.50345678E-02 -4.27944863E-06 1.27442069E-04 -4.26850622E-06 -1.20855487E-01 -1.44027379E-05 1.28440818E-04 -1.44151083E-05 2.02188116E-01 2.69199261E-01 -4.68479756E-06 -4.60555261E-02 3.76165576E-06 -7.25588476E-02 -1.20452099E-05 -2.35821500E-01 -8.29672423E-06 2.17882933E-01 2.69873125E-01 -8.82199664E-06 4.59320483E-02 -1.72840119E-05 -7.25589107E-02 -1.38335007E-05 2.35694858E-01 -1.75783509E-05 2.17213950E-01 -2.17145954E-02 -6.32365923E-06 9.88729579E-02 -1.20498047E-05 -1.18634323E-01 6.13271197E-07 2.27140243E-01 -1.91576696E-06 -1.76075271E-01 -2.24936594E-02 2.52847619E-06 -9.92386465E-02 8.24714339E-06 -1.18634263E-01 4.49263500E-06 -2.27505184E-01 7.02866626E-06 -1.75298156E-01 9.65285927E-02 1.10616598E-06 -2.44949283E-04 1.10528629E-06 1.51874869E-01 1.16304164E-05 -2.45178517E-04 1.16406881E-05 -1.09059275E-01 -8.31017653E-02 1.21571698E-06 7.13379147E-02 1.21316549E-07 1.39350133E-01 2.79935144E-06 9.59279512E-02 2.31492520E-06 4.49354980E-02 -8.34995204E-02 7.57244444E-06 -7.10317762E-02 8.66896900E-06 1.39350072E-01 5.59626435E-06 -9.56217708E-02 6.08155590E-06 4.53334461E-02 -6.84067639E-02 8.27096684E-06 -8.10957506E-02 8.78709202E-06 1.67128999E-01 6.80953591E-06 -9.25958823E-02 7.03894777E-06 5.03715349E-02 -6.79921686E-02 1.02004150E-06 8.13780056E-02 5.04486803E-07 1.67129072E-01 3.61840816E-06 9.28779636E-02 3.39180734E-06 4.99570165E-02 Polarizability R N= 6 6.71891984E+01 -8.72932090E-04 2.30234568E+01 -6.07150267E-03 -1.74302266E-03 6.20935134E+01 Polarizability Derivatives R N= 198 -8.67472838E-04 2.57493999E-05 -1.39525050E-03 -5.64227755E-01 -3.48226285E-05 -1.32286364E-02 -6.78863815E-06 -2.78679378E-03 2.60890101E-04 -3.36756216E-05 -2.33976874E+00 3.41316783E-04 3.91118899E-01 -2.94997519E-05 -1.17198743E+00 -1.43427406E-02 3.89183058E-04 -1.22229143E+01 -5.49268800E-03 1.33510388E-04 -1.91706569E-03 -2.99698964E+00 1.43006559E-04 9.89888024E-03 -5.85725173E-05 5.17333805E-03 -3.16543194E-04 1.45418001E-04 4.34294672E+00 2.89218894E-04 1.39705388E+00 -6.12765143E-05 -1.60976425E+00 4.68620760E-03 1.73978565E-05 2.33199709E+00 5.58114128E-01 8.81288256E-05 8.33676603E-01 -5.21281691E-01 -4.23437558E-05 4.71055287E-01 2.42315300E-04 2.72863749E+00 1.26321633E-04 3.49768087E-05 -3.32721282E+00 -3.50205948E-04 -3.28928889E+00 1.70861562E-04 1.16677456E+00 8.02265583E-01 -1.14840894E-04 1.45333384E-01 -5.68463944E-01 -4.24423322E-05 -8.30896628E-01 -5.23000144E-01 -7.43210660E-05 -4.68251249E-01 4.85277519E-05 -2.73656710E+00 3.61938684E-04 -1.46686409E-04 -3.32072891E+00 -3.31646405E-04 -3.29175299E+00 -1.32791860E-06 1.16876646E+00 -7.92873664E-01 -9.18536223E-05 1.50211493E-01 1.06795120E+00 -4.07729291E-05 -1.45878821E+00 2.01949862E+00 -1.56805139E-04 2.15081390E+00 8.40454987E-05 4.74055603E+00 -3.47261769E-04 2.63684008E-04 2.04716246E+00 1.40416439E-04 1.89781465E+00 2.40941490E-04 3.18175762E-01 -1.28863591E+00 1.06760748E-04 5.81394897E-01 -1.05376414E+00 -1.39134920E-04 1.45954726E+00 2.01988572E+00 1.66260806E-04 -2.15897671E+00 -2.49036085E-04 -4.73565542E+00 -4.58013261E-05 -2.61344252E-04 2.05841770E+00 2.27253736E-04 1.90648183E+00 -2.96296523E-04 3.14699660E-01 1.28070574E+00 5.36212832E-05 5.80378474E-01 3.91356068E-03 -5.87685393E-05 6.97218340E-04 1.31545731E+00 -1.06850749E-05 9.17998728E-03 -3.31492430E-05 9.56309920E-04 -9.75642368E-05 -1.10347938E-05 8.02200359E-01 -3.69526581E-04 6.54991204E-01 -1.63713393E-06 5.86529196E-01 9.96762679E-03 -3.99163843E-04 1.03373442E+01 7.73615387E+00 2.98427221E-05 4.30446017E-01 -3.55751235E+00 -3.42365385E-05 2.62046014E+00 1.09638779E-05 8.88685287E-01 1.08600432E-05 -1.41672945E-05 -3.89552455E-01 4.42602508E-05 -2.96274686E+00 -4.44290219E-05 -4.65783731E-01 3.00836289E+00 5.51621775E-05 -3.45368147E+00 -7.76015264E+00 2.87769547E-04 -4.31555443E-01 -3.55242140E+00 1.60635116E-04 -2.61171765E+00 2.46971897E-04 -8.89612464E-01 1.00162285E-04 1.38492940E-04 -3.87430047E-01 1.47591190E-04 -2.95860347E+00 1.44121829E-04 -4.64757209E-01 -3.00103291E+00 1.75877837E-04 -3.43312420E+00 8.35367947E+00 -2.88772616E-04 5.91855399E-01 3.17602126E+00 -1.22673099E-04 2.03220455E+00 -2.90589713E-04 4.25485456E-01 -5.52311296E-05 -1.58524952E-04 2.56475904E-01 -1.09487361E-04 3.12402603E+00 -1.63362959E-04 7.79689404E-02 2.72362419E+00 -1.50744066E-04 2.48259109E+00 -8.33107134E+00 4.89042338E-06 -5.91669906E-01 3.18457007E+00 5.98481907E-06 -2.04143852E+00 5.31191438E-06 -4.24872132E-01 2.22889744E-06 4.28615814E-05 2.57489824E-01 -2.91910377E-05 3.13090572E+00 4.19049498E-05 7.93780283E-02 -2.73272701E+00 -4.14005470E-05 2.50046932E+00 HyperPolarizability R N= 10 4.96201957E-02 -6.02097998E-04 5.86669966E-03 -6.59684275E-04 1.38804138E+01 -1.70417590E-04 4.92647851E+00 -8.45617662E-03 -3.94041388E-04 2.06438286E+01 QEq coupling tensors R N= 66 -4.65190112E-01 -3.85870194E-06 -6.56191805E-01 1.88541370E-03 -7.91421542E-05 1.12138192E+00 1.02100314E-01 -6.87433872E-06 -2.45499224E-01 5.28170669E-05 -1.73780646E-05 1.43398909E-01 7.81111848E-02 -9.40716996E-07 -1.85032508E-01 -9.48481086E-02 -1.10993739E-05 1.06921323E-01 7.85739848E-02 -9.47610288E-06 -1.85051440E-01 9.49316719E-02 -1.48309437E-05 1.06477455E-01 1.00209230E-01 -6.36973264E-06 -1.87246246E-01 1.48559925E-02 -1.25458008E-05 8.70370152E-02 1.00153734E-01 -4.99203014E-06 -1.87265959E-01 -1.49021124E-02 -1.19609788E-05 8.71122242E-02 1.54346270E-01 3.09659417E-07 1.68720811E-01 -5.69282193E-04 2.19567289E-05 -3.23067081E-01 -1.84021961E-01 -2.71800020E-06 1.69486306E-01 2.17994660E-01 2.59242573E-06 1.45356552E-02 -1.85057333E-01 1.66919979E-05 1.69484351E-01 -2.17516779E-01 1.11542977E-05 1.55729820E-02 -2.19639135E-01 1.66116391E-05 1.71764877E-01 -1.98725860E-01 9.46091901E-06 4.78742573E-02 -2.18687539E-01 -1.18383520E-06 1.71762773E-01 1.99359141E-01 1.63372437E-06 4.69247651E-02 Mulliken Charges R N= 11 -3.30006919E-02 -1.65556101E-01 -3.04672359E-01 -3.04667787E-01 -1.78196105E-01 -1.78187081E-01 2.41561889E-01 2.30998025E-01 2.31015570E-01 2.30343568E-01 2.30361075E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 33 Opt point 1 Results for each geome R N= 2 -2.48239415E+02 0.00000000E+00 Opt point 1 Geometries R N= 33 -5.15628779E-03 3.07575720E-05 2.46823812E-03 1.21040038E-03 -2.07721260E-04 5.34488824E+00 2.19330814E+00 -7.17429358E-05 1.32621521E+00 -2.20045928E+00 1.48837387E-05 1.33145175E+00 2.28943767E+00 -1.92345556E-04 3.98665289E+00 -2.29024739E+00 -1.02042317E-04 3.99211053E+00 3.65807998E-03 -2.99360968E-04 7.39918009E+00 3.91672393E+00 -5.59107554E-05 2.07287762E-01 -3.92653665E+00 9.87144676E-05 2.16634433E-01 4.10098732E+00 -2.71205652E-04 4.95220340E+00 -4.09949101E+00 -1.09518711E-04 4.96197520E+00 Opt point 1 Gradient at each geome R N= 33 -8.45220671E-08 -1.75414436E-09 5.50191608E-08 -4.19784635E-08 -2.09137519E-09 5.52380541E-09 -1.16048415E-08 1.71090246E-09 4.49954505E-08 1.30822945E-07 1.41735329E-09 1.17919916E-07 -1.69784951E-08 -2.39329292E-10 -1.58219020E-08 2.52365702E-08 -7.07084738E-11 -1.94078485E-07 -2.50138725E-08 2.10742917E-09 -6.65344801E-09 2.08087911E-08 -1.14255182E-09 2.04570676E-08 1.31603968E-08 -1.45421077E-09 -2.58958015E-08 -1.51607837E-08 1.01255817E-09 2.93341491E-08 5.22976951E-09 5.04076805E-10 -3.07999306E-08 Optimization Number of geometries I N= 1 1