File: dvb_un_sp_b.fchk

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Notitle                                                                 
SP        UB3LYP                                                      STO-3G              
Number of atoms                            I               20
Info1-9                                    I   N=           9
          83          83           0           0           0         111
           1          18        -502
Charge                                     I                1
Multiplicity                               I                2
Number of electrons                        I               69
Number of alpha electrons                  I               35
Number of beta electrons                   I               34
Number of basis functions                  I               60
Number of independent functions            I               60
Number of point charges in /Mol/           I                0
Number of translation vectors              I                0
Atomic numbers                             I   N=          20
           6           6           6           6           6           1
           1           1           6           6           1           1
           1           6           1           6           1           1
           6           1
Nuclear charges                            R   N=          20
  6.00000000E+00  6.00000000E+00  6.00000000E+00  6.00000000E+00  6.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  6.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  1.00000000E+00
  6.00000000E+00  1.00000000E+00  1.00000000E+00  6.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=          60
  5.09245181E-01 -2.66467888E+00 -6.16297582E-32 -2.01208948E+00 -1.73987026E+00
  0.00000000E+00 -2.50470684E+00  8.63658865E-01  2.46519033E-32 -5.09245181E-01
  2.66467888E+00  1.23259516E-32  2.01208948E+00  1.73987026E+00  1.23259516E-32
 -3.59885866E+00 -3.07571066E+00 -1.23259516E-32 -4.46877151E+00  1.53666346E+00
  0.00000000E+00  3.59885866E+00  3.07571066E+00  1.23259516E-32 -1.14088779E+00
  5.42335670E+00  1.23259516E-31  5.09245181E-01  7.35472327E+00  4.93038066E-32
  2.56089320E+00  7.07138071E+00  2.04148574E-32 -3.17833820E+00  5.83926410E+00
  1.23259516E-31 -1.39893764E-01  9.32196137E+00  2.71170936E-31  1.14088779E+00
 -5.42335670E+00  0.00000000E+00  3.17833820E+00 -5.83926410E+00 -1.23259516E-31
 -5.09245181E-01 -7.35472327E+00 -1.23259516E-31 -2.56089320E+00 -7.07138071E+00
 -1.19022471E-31  1.39893764E-01 -9.32196137E+00  1.47911420E-31  2.50470684E+00
 -8.63658865E-01  0.00000000E+00  4.46877151E+00 -1.53666346E+00  0.00000000E+00
Force Field                                I                0
Int Atom Types                             I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
MM charges                                 R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  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=          20
          12          12          12          12          12           1
           1           1          12          12           1           1
           1          12           1          12           1           1
          12           1
Real atomic weights                        R   N=          20
  1.20000000E+01  1.20000000E+01  1.20000000E+01  1.20000000E+01  1.20000000E+01
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.20000000E+01
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.00782504E+00
  1.20000000E+01  1.00782504E+00  1.00782504E+00  1.20000000E+01  1.00782504E+00
Atom fragment info                         I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Atom residue num                           I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Nuclear spins                              I   N=          20
           0           0           0           0           0           1
           1           1           0           0           1           1
           1           0           1           0           1           1
           0           1
Nuclear ZEff                               R   N=          20
 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00
 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00
 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00
Nuclear QMom                               R   N=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  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=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.79284600E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  0.00000000E+00
  2.79284600E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  2.79284600E+00
  0.00000000E+00  2.79284600E+00  2.79284600E+00  0.00000000E+00  2.79284600E+00
MicOpt                                     I   N=          20
          -1          -1          -1          -1          -1          -1
          -1          -1          -1          -1          -1          -1
          -1          -1          -1          -1          -1          -1
          -1          -1
Number of contracted shells                I               30
Number of primitive shells                 I               90
Pure/Cartesian d shells                    I                0
Pure/Cartesian f shells                    I                0
Highest angular momentum                   I                1
Largest degree of contraction              I                3
Shell types                                I   N=          30
           0          -1           0          -1           0          -1
           0          -1           0          -1           0           0
           0           0          -1           0          -1           0
           0           0           0          -1           0           0
          -1           0           0           0          -1           0
Number of primitives per shell             I   N=          30
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
           3           3           3           3           3           3
Shell to atom map                          I   N=          30
           1           1           2           2           3           3
           4           4           5           5           6           7
           8           9           9          10          10          11
          12          13          14          14          15          16
          16          17          18          19          19          20
Primitive exponents                        R   N=          90
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00
  6.83483096E-01  2.22289916E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00
  2.94124936E+00  6.83483096E-01  2.22289916E-01  7.16168373E+01  1.30450963E+01
  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01
  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00
  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01
  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01  7.16168373E+01
  1.30450963E+01  3.53051216E+00  2.94124936E+00  6.83483096E-01  2.22289916E-01
  3.42525091E+00  6.23913730E-01  1.68855404E-01  3.42525091E+00  6.23913730E-01
  1.68855404E-01  7.16168373E+01  1.30450963E+01  3.53051216E+00  2.94124936E+00
  6.83483096E-01  2.22289916E-01  3.42525091E+00  6.23913730E-01  1.68855404E-01
Contraction coefficients                   R   N=          90
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02
  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
 -9.99672292E-02  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01
  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
  5.35328142E-01  4.44634542E-01 -9.99672292E-02  3.99512826E-01  7.00115469E-01
  1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01 -9.99672292E-02
  3.99512826E-01  7.00115469E-01  1.54328967E-01  5.35328142E-01  4.44634542E-01
P(S=P) Contraction coefficients            R   N=          90
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01
  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.55916275E-01  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01
  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.55916275E-01  6.07683719E-01  3.91957393E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.55916275E-01
  6.07683719E-01  3.91957393E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
Coordinates of each shell                  R   N=          90
  5.09245181E-01 -2.66467888E+00 -3.12754701E-32  5.09245181E-01 -2.66467888E+00
 -3.12754701E-32 -2.01208948E+00 -1.73987026E+00 -2.76457861E-32 -2.01208948E+00
 -1.73987026E+00 -2.76457861E-32 -2.50470684E+00  8.63658865E-01  2.92719356E-33
 -2.50470684E+00  8.63658865E-01  2.92719356E-33 -5.09245181E-01  2.66467888E+00
  8.57618714E-33 -5.09245181E-01  2.66467888E+00  8.57618714E-33  2.01208948E+00
  1.73987026E+00  4.17239254E-32  2.01208948E+00  1.73987026E+00  4.17239254E-32
 -3.59885866E+00 -3.07571066E+00 -4.90009003E-32 -4.46877151E+00  1.53666346E+00
  5.17037414E-33  3.59885866E+00  3.07571066E+00  7.44047276E-32 -1.14088779E+00
  5.42335670E+00  6.33324006E-32 -1.14088779E+00  5.42335670E+00  6.33324006E-32
  5.09245181E-01  7.35472327E+00  9.22231962E-32  5.09245181E-01  7.35472327E+00
  9.22231962E-32  2.56089320E+00  7.07138071E+00  9.50528581E-32 -3.17833820E+00
  5.83926410E+00  6.21804762E-32 -1.39893764E-01  9.32196137E+00  1.14470964E-31
  1.14088779E+00 -5.42335670E+00 -1.58458567E-32  1.14088779E+00 -5.42335670E+00
 -1.58458567E-32  3.17833820E+00 -5.83926410E+00  1.29828102E-32 -5.09245181E-01
 -7.35472327E+00 -5.31731460E-32 -5.09245181E-01 -7.35472327E+00 -5.31731460E-32
 -2.56089320E+00 -7.07138071E+00 -8.30375555E-32  1.39893764E-01 -9.32196137E+00
 -5.52956178E-32  2.50470684E+00 -8.63658865E-01  3.32684105E-32  2.50470684E+00
 -8.63658865E-01  3.32684105E-32  4.46877151E+00 -1.53666346E+00  5.93819071E-32
Constraint Structure                       R   N=          60
  5.09245181E-01 -2.66467888E+00 -3.12754701E-32 -2.01208948E+00 -1.73987026E+00
 -2.76457861E-32 -2.50470684E+00  8.63658865E-01  2.92719356E-33 -5.09245181E-01
  2.66467888E+00  8.57618714E-33  2.01208948E+00  1.73987026E+00  4.17239254E-32
 -3.59885866E+00 -3.07571066E+00 -4.90009003E-32 -4.46877151E+00  1.53666346E+00
  5.17037414E-33  3.59885866E+00  3.07571066E+00  7.44047276E-32 -1.14088779E+00
  5.42335670E+00  6.33324006E-32  5.09245181E-01  7.35472327E+00  9.22231962E-32
  2.56089320E+00  7.07138071E+00  9.50528581E-32 -3.17833820E+00  5.83926410E+00
  6.21804762E-32 -1.39893764E-01  9.32196137E+00  1.14470964E-31  1.14088779E+00
 -5.42335670E+00 -1.58458567E-32  3.17833820E+00 -5.83926410E+00  1.29828102E-32
 -5.09245181E-01 -7.35472327E+00 -5.31731460E-32 -2.56089320E+00 -7.07138071E+00
 -8.30375555E-32  1.39893764E-01 -9.32196137E+00 -5.52956178E-32  2.50470684E+00
 -8.63658865E-01  3.32684105E-32  4.46877151E+00 -1.53666346E+00  5.93819071E-32
Num ILSW                                   I              100
ILSW                                       I   N=         100
           1           0           0           0           2           0
           0           0           0           0         402          -1
           0           0           0           0           0           0
           0           0           0           0           0           0
           1           0           0           0           0           0
           0           0      100000           0          -1           0
           0           0           0           0           0           0
           0           0           0           1           0           0
           0           0           1           0           0           0
           0           0           4          40           0           0
           0           0           5           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
Num RLSW                                   I               40
RLSW                                       R   N=          40
  8.00000000E-01  7.20000000E-01  1.00000000E+00  8.10000000E-01  2.00000000E-01
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  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  1.00000000E+00  1.00000000E+00
MxBond                                     I                3
NBond                                      I   N=          20
           3           3           3           3           3           1
           1           1           3           3           1           1
           1           3           1           3           1           1
           3           1
IBond                                      I   N=          60
           2          14          19           1           3           6
           2           4           7           3           5           9
           4           8          19           2           0           0
           3           0           0           5           0           0
           4          10          12           9          11          13
          10           0           0           9           0           0
          10           0           0           1          15          16
          14           0           0          14          17          18
          16           0           0          16           0           0
           1           5          20          19           0           0
RBond                                      R   N=          60
  1.50000000E+00  1.00000000E+00  1.50000000E+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  1.00000000E+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
  2.00000000E+00  1.00000000E+00  2.00000000E+00  1.00000000E+00  1.00000000E+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
  1.00000000E+00  2.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  2.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  1.50000000E+00
  1.50000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
Virial Ratio                               R      2.019175273254161E+00
SCF Energy                                 R     -3.820813923664331E+02
Total Energy                               R     -3.820813923664331E+02
S**2                                       R      7.778022426828457E-01
S**2 after annihilation                    R      7.503851218153462E-01
RMS Density                                R      5.859133219323086E-09
External E-field                           R   N=          35
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
IOpCl                                      I                1
IROHF                                      I                0
Alpha Orbital Energies                     R   N=          60
 -1.02535640E+01 -1.02535146E+01 -1.02192957E+01 -1.02192575E+01 -1.02179233E+01
 -1.02178279E+01 -1.02177354E+01 -1.02177248E+01 -1.02153854E+01 -1.02153853E+01
 -1.02076071E+00 -9.61927727E-01 -9.21663463E-01 -8.99045530E-01 -8.76871626E-01
 -7.87249286E-01 -7.59616339E-01 -7.22746942E-01 -7.03792937E-01 -6.50311766E-01
 -6.35121289E-01 -6.03743496E-01 -5.96032138E-01 -5.87919092E-01 -5.68382025E-01
 -5.52429303E-01 -5.37362587E-01 -5.33634565E-01 -5.01196976E-01 -4.92965833E-01
 -4.82686348E-01 -4.73667140E-01 -4.17975145E-01 -3.94198699E-01 -3.69758573E-01
 -1.77495970E-01 -1.11271340E-01 -9.44443672E-02 -2.95954015E-02  6.02060365E-02
  1.39512290E-01  1.49073245E-01  1.79249633E-01  1.96609468E-01  2.15434808E-01
  2.21026604E-01  2.39899076E-01  2.41558123E-01  2.62126715E-01  2.85275632E-01
  3.20504845E-01  3.43758552E-01  3.79612713E-01  3.98967885E-01  4.25567373E-01
  4.38147097E-01  4.77675649E-01  5.05986706E-01  5.68199652E-01  5.82030580E-01
Beta Orbital Energies                      R   N=          60
 -1.02505878E+01 -1.02505428E+01 -1.02189903E+01 -1.02189559E+01 -1.02185814E+01
 -1.02185810E+01 -1.02176968E+01 -1.02175908E+01 -1.02109188E+01 -1.02109187E+01
 -1.01470801E+00 -9.54492647E-01 -9.13794102E-01 -8.97401269E-01 -8.64672323E-01
 -7.81935876E-01 -7.55563465E-01 -7.18835351E-01 -7.00665707E-01 -6.48112367E-01
 -6.33053294E-01 -6.01002861E-01 -5.93244975E-01 -5.85021307E-01 -5.67659460E-01
 -5.49489375E-01 -5.35407085E-01 -5.17363444E-01 -4.99578955E-01 -4.91467964E-01
 -4.81111411E-01 -4.50852068E-01 -3.91017979E-01 -3.88816887E-01 -3.00529044E-01
 -1.47048210E-01 -1.03161036E-01 -7.37199452E-02 -8.23494158E-03  7.63874648E-02
  1.41942510E-01  1.50963226E-01  1.81105287E-01  1.98118993E-01  2.21057373E-01
  2.26381262E-01  2.42932789E-01  2.46582708E-01  2.69280498E-01  2.90462480E-01
  3.24234775E-01  3.47229991E-01  3.81088732E-01  4.01111714E-01  4.29895969E-01
  4.40712220E-01  4.81462860E-01  5.11388351E-01  5.71921489E-01  5.85194371E-01
Alpha MO coefficients                      R   N=        3600
  7.00266457E-01  3.12771424E-02 -8.34985116E-05  1.03150863E-03  0.00000000E+00
 -7.29363324E-03 -7.10553258E-03 -4.23406087E-03  1.31474538E-03  0.00000000E+00
  7.01619529E-03  7.12390066E-03  3.45606244E-03  2.80486131E-03  0.00000000E+00
 -7.00266457E-01 -3.12771424E-02 -8.34985116E-05  1.03150863E-03  0.00000000E+00
  7.29363324E-03  7.10553258E-03 -4.23406087E-03  1.31474538E-03  0.00000000E+00
  2.17001135E-04 -2.23316129E-04 -2.17001135E-04  8.88690718E-03  5.88166276E-03
  9.84192987E-04 -3.95898605E-03  0.00000000E+00 -3.56922181E-05 -2.73260690E-04
 -8.79095862E-05  1.86760892E-04  0.00000000E+00  1.39993899E-04 -1.53315145E-04
  2.41161011E-05 -8.88690718E-03 -5.88166276E-03  9.84192987E-04 -3.95898605E-03
  0.00000000E+00  1.53315145E-04  3.56922181E-05  2.73260690E-04 -8.79095862E-05
  1.86760892E-04  0.00000000E+00 -1.39993899E-04 -2.41161011E-05 -7.01619529E-03
 -7.12390066E-03  3.45606244E-03  2.80486131E-03  0.00000000E+00  2.23316129E-04
  7.00289904E-01  3.10842964E-02 -2.41170674E-05  7.65360083E-04  0.00000000E+00
 -7.63737010E-03 -6.49386434E-03 -4.11593693E-03  1.59741933E-03  0.00000000E+00
 -7.44322089E-03 -6.53329167E-03 -3.27525090E-03 -3.02118757E-03  0.00000000E+00
  7.00289904E-01  3.10842964E-02  2.41170674E-05 -7.65360083E-04  0.00000000E+00
 -7.63737010E-03 -6.49386434E-03  4.11593693E-03 -1.59741933E-03  0.00000000E+00
  1.08972912E-04  1.11039041E-04  1.08972912E-04 -8.99443185E-03 -5.94245133E-03
 -9.93349178E-04  4.00051998E-03  0.00000000E+00  4.27740038E-05  2.73369858E-04
  8.86181000E-05 -1.91582388E-04  0.00000000E+00 -1.32707565E-04  1.61407368E-04
 -2.32703514E-05 -8.99443185E-03 -5.94245133E-03  9.93349178E-04 -4.00051998E-03
  0.00000000E+00  1.61407368E-04  4.27740038E-05  2.73369858E-04 -8.86181000E-05
  1.91582388E-04  0.00000000E+00 -1.32707565E-04 -2.32703514E-05 -7.44322089E-03
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  9.94001622E-03 -7.65641094E-03  3.22723927E-03 -2.36715496E-03  0.00000000E+00
  6.80280151E-01  3.17847124E-02  6.77999017E-04  1.87214920E-03  0.00000000E+00
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 -9.94001622E-03  7.65641094E-03  3.22723927E-03 -2.36715496E-03  0.00000000E+00
 -6.80280151E-01 -3.17847124E-02  6.77999017E-04  1.87214920E-03  0.00000000E+00
 -6.13563213E-03  1.66196761E-03  6.13563213E-03  2.09267362E-03 -1.48249649E-04
 -6.86532043E-05  5.03500687E-05  0.00000000E+00  2.94280709E-03  1.96505215E-04
  5.31196436E-05 -6.67439815E-05  0.00000000E+00 -1.86936867E-04  2.40966088E-05
 -4.33439051E-06 -2.09267362E-03  1.48249649E-04 -6.86532043E-05  5.03500687E-05
  0.00000000E+00 -2.40966088E-05 -2.94280709E-03 -1.96505215E-04  5.31196436E-05
 -6.67439815E-05  0.00000000E+00  1.86936867E-04  4.33439051E-06  1.65729788E-01
  1.39292296E-02 -1.18704858E-03  4.31591870E-03  0.00000000E+00 -1.66196761E-03
  5.94506964E-03 -3.97710629E-03  4.87956540E-03 -6.60433123E-04  0.00000000E+00
  6.73495148E-01  3.14539673E-02  3.65102140E-04  1.83056192E-03  0.00000000E+00
 -1.91526868E-01 -1.46626466E-02 -1.11733649E-03  4.28437921E-03  0.00000000E+00
  5.94506964E-03 -3.97710629E-03 -4.87956540E-03  6.60433123E-04  0.00000000E+00
  6.73495148E-01  3.14539673E-02 -3.65102140E-04 -1.83056192E-03  0.00000000E+00
 -6.13612629E-03  1.77462428E-03 -6.13612629E-03 -4.64062046E-03 -1.31447801E-04
  1.15755922E-04  5.27943762E-05  0.00000000E+00 -2.13329394E-03 -1.26894404E-04
 -5.45305632E-05  3.23370022E-05  0.00000000E+00  1.83939711E-04 -6.04885298E-06
  2.55882397E-06 -4.64062046E-03 -1.31447801E-04 -1.15755922E-04 -5.27943762E-05
  0.00000000E+00 -6.04885298E-06 -2.13329394E-03 -1.26894404E-04  5.45305632E-05
 -3.23370022E-05  0.00000000E+00  1.83939711E-04  2.55882397E-06 -1.91526868E-01
 -1.46626466E-02  1.11733649E-03 -4.28437921E-03  0.00000000E+00  1.77462428E-03
 -5.34216212E-03  4.39976115E-03  3.99150459E-03  2.78359678E-03  0.00000000E+00
  1.66615528E-01  8.20398354E-04  8.78764506E-04 -4.04351520E-03  0.00000000E+00
  6.79742320E-01  2.85134255E-02  8.66100726E-04  5.70751523E-04  0.00000000E+00
  5.34216212E-03 -4.39976115E-03  3.99150459E-03  2.78359678E-03  0.00000000E+00
 -1.66615528E-01 -8.20398354E-04  8.78764506E-04 -4.04351520E-03  0.00000000E+00
 -1.31589608E-03 -6.01314810E-03  1.31589608E-03 -3.33706611E-02 -1.34555922E-03
 -3.87681663E-05 -7.77497691E-05  0.00000000E+00  2.12990710E-03  4.00613671E-04
 -1.25512365E-04 -1.46188398E-04  0.00000000E+00 -4.59170179E-05  2.57744890E-04
 -2.26917189E-05  3.33706611E-02  1.34555922E-03 -3.87681663E-05 -7.77497691E-05
  0.00000000E+00 -2.57744890E-04 -2.12990710E-03 -4.00613671E-04 -1.25512365E-04
 -1.46188398E-04  0.00000000E+00  4.59170179E-05  2.26917189E-05 -6.79742320E-01
 -2.85134255E-02  8.66100726E-04  5.70751523E-04  0.00000000E+00  6.01314810E-03
  6.91512435E-03 -5.27841110E-03 -1.68478284E-03 -4.32488871E-03  0.00000000E+00
  1.81777048E-01  2.06217356E-03  8.26071554E-04 -3.80943820E-03  0.00000000E+00
  6.41424387E-01  2.65456803E-02  4.83574515E-04  7.65401392E-04  0.00000000E+00
  6.91512435E-03 -5.27841110E-03  1.68478284E-03  4.32488871E-03  0.00000000E+00
  1.81777048E-01  2.06217356E-03 -8.26071554E-04  3.80943820E-03  0.00000000E+00
 -1.56787365E-03 -5.79580942E-03 -1.56787365E-03 -2.15281660E-01 -9.49816745E-03
 -3.49752627E-04 -3.24530689E-04  0.00000000E+00  1.36353616E-02  2.77579132E-03
 -9.36668923E-04 -1.02546593E-03  0.00000000E+00 -1.44078563E-04  1.87237167E-03
 -1.85032911E-04 -2.15281660E-01 -9.49816745E-03  3.49752627E-04  3.24530689E-04
  0.00000000E+00  1.87237167E-03  1.36353616E-02  2.77579132E-03  9.36668923E-04
  1.02546593E-03  0.00000000E+00 -1.44078563E-04 -1.85032911E-04  6.41424387E-01
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 -3.40048779E-02  2.34069640E-01 -1.61458655E-01  3.36531668E-01  0.00000000E+00
  2.51935625E-02 -1.78920623E-01 -2.31283644E-01  4.13922468E-01  0.00000000E+00
  1.53922422E-02 -9.46422220E-02  1.34216815E-01 -2.79348416E-01  0.00000000E+00
 -3.40048779E-02  2.34069640E-01  1.61458655E-01 -3.36531668E-01  0.00000000E+00
 -3.57771646E-02 -2.07032074E-01 -3.57771646E-02 -3.60111650E-02  2.57137131E-01
  5.64156347E-01 -9.67517318E-02  0.00000000E+00  3.09811758E-02 -2.28795514E-01
 -1.57213081E-01  5.55226308E-01  0.00000000E+00  2.77311361E-01  3.34632358E-01
 -3.54713827E-01 -3.60111650E-02  2.57137131E-01 -5.64156347E-01  9.67517318E-02
  0.00000000E+00  3.34632358E-01  3.09811758E-02 -2.28795514E-01  1.57213081E-01
 -5.55226308E-01  0.00000000E+00  2.77311361E-01 -3.54713827E-01  2.51935625E-02
 -1.78920623E-01  2.31283644E-01 -4.13922468E-01  0.00000000E+00 -2.07032074E-01
 -1.85117093E-02  1.18672415E-01 -1.16986069E-01 -3.85178218E-01  0.00000000E+00
 -1.32655764E-02  9.76558754E-02  1.62100122E-02  4.26558559E-01  0.00000000E+00
  1.85502051E-02 -1.32821841E-01  1.11389645E-01  3.64525276E-01  0.00000000E+00
 -1.85117093E-02  1.18672415E-01  1.16986069E-01  3.85178218E-01  0.00000000E+00
 -1.32655764E-02  9.76558754E-02 -1.62100122E-02 -4.26558559E-01  0.00000000E+00
  2.01542495E-01  5.56540280E-02  2.01542495E-01 -4.15882972E-02  3.25305676E-01
  4.49857377E-02  6.66687300E-01  0.00000000E+00  4.61661351E-02 -3.45501378E-01
  6.00591121E-01  1.67021417E-01  0.00000000E+00 -3.00642191E-01 -1.84805846E-01
  1.52274658E-01 -4.15882972E-02  3.25305676E-01 -4.49857377E-02 -6.66687300E-01
  0.00000000E+00 -1.84805846E-01  4.61661351E-02 -3.45501378E-01 -6.00591121E-01
 -1.67021417E-01  0.00000000E+00 -3.00642191E-01  1.52274658E-01  1.85502051E-02
 -1.32821841E-01 -1.11389645E-01 -3.64525276E-01  0.00000000E+00  5.56540280E-02
  2.16763120E-02 -1.53095098E-01 -4.33041105E-01 -1.55945180E-01  0.00000000E+00
  1.95982437E-02 -1.46490941E-01 -2.94728136E-02  2.14316710E-01  0.00000000E+00
  4.52858973E-02 -3.28050075E-01 -2.02242542E-01 -1.29081616E-01  0.00000000E+00
 -2.16763120E-02  1.53095098E-01 -4.33041105E-01 -1.55945180E-01  0.00000000E+00
 -1.95982437E-02  1.46490941E-01 -2.94728136E-02  2.14316710E-01  0.00000000E+00
  1.16547253E-01  1.11540742E-02 -1.16547253E-01 -5.97267721E-02  4.55762784E-01
  6.05681339E-01  4.72598811E-01  0.00000000E+00  7.01398463E-02 -5.29843185E-01
  3.74003368E-01  5.59603043E-01  0.00000000E+00 -6.77564654E-03  1.89901893E-01
 -1.06657855E-01  5.97267721E-02 -4.55762784E-01  6.05681339E-01  4.72598811E-01
  0.00000000E+00 -1.89901893E-01 -7.01398463E-02  5.29843185E-01  3.74003368E-01
  5.59603043E-01  0.00000000E+00  6.77564654E-03  1.06657855E-01 -4.52858973E-02
  3.28050075E-01 -2.02242542E-01 -1.29081616E-01  0.00000000E+00 -1.11540742E-02
 -5.67897316E-03  3.73137350E-02  6.88739528E-01  6.18453299E-02  0.00000000E+00
 -4.64558397E-03  3.22757507E-02  4.45057569E-01 -4.02085126E-01  0.00000000E+00
  5.26044558E-03 -3.71322176E-02 -2.22821353E-01 -5.43143713E-01  0.00000000E+00
 -5.67897316E-03  3.73137350E-02 -6.88739528E-01 -6.18453299E-02  0.00000000E+00
 -4.64558397E-03  3.22757507E-02 -4.45057569E-01  4.02085126E-01  0.00000000E+00
  4.81161286E-02 -9.85754292E-03  4.81161286E-02 -2.62864274E-02  2.11524573E-01
  4.27411538E-01  3.35071156E-01  0.00000000E+00  4.13318486E-02 -3.23478520E-01
  2.52015967E-01  3.32187711E-01  0.00000000E+00 -3.77096532E-02  1.68692155E-01
 -5.26016901E-02 -2.62864274E-02  2.11524573E-01 -4.27411538E-01 -3.35071156E-01
  0.00000000E+00  1.68692155E-01  4.13318486E-02 -3.23478520E-01 -2.52015967E-01
 -3.32187711E-01  0.00000000E+00 -3.77096532E-02 -5.26016901E-02  5.26044558E-03
 -3.71322176E-02  2.22821353E-01  5.43143713E-01  0.00000000E+00 -9.85754292E-03
 -4.17292743E-02  3.13445188E-01 -1.86545497E-01  6.40153644E-01  0.00000000E+00
  5.33197985E-02 -3.91614551E-01 -4.93185262E-01 -3.97873853E-01  0.00000000E+00
 -4.70105018E-02  3.43014597E-01  5.71527393E-01 -2.26102976E-01  0.00000000E+00
  4.17292743E-02 -3.13445188E-01 -1.86545497E-01  6.40153644E-01  0.00000000E+00
 -5.33197985E-02  3.91614551E-01 -4.93185262E-01 -3.97873853E-01  0.00000000E+00
 -2.92726934E-01  2.88053979E-01  2.92726934E-01  1.01772625E-02 -5.90765420E-02
 -2.32764916E-02  3.75772358E-01  0.00000000E+00  1.11869072E-02 -9.39618083E-02
  2.41580785E-01  1.47294973E-02  0.00000000E+00 -1.51488048E-01 -5.33625289E-02
  7.16037965E-02 -1.01772625E-02  5.90765420E-02 -2.32764916E-02  3.75772358E-01
  0.00000000E+00  5.33625289E-02 -1.11869072E-02  9.39618083E-02  2.41580785E-01
  1.47294973E-02  0.00000000E+00  1.51488048E-01 -7.16037965E-02  4.70105018E-02
 -3.43014597E-01  5.71527393E-01 -2.26102976E-01  0.00000000E+00 -2.88053979E-01
Total SCF Density                          R   N=        1830
  2.06765298E+00 -2.13208800E-01  8.69534125E-01  4.25152156E-04  3.13402695E-03
  6.21740226E-01  1.03868717E-03 -1.91138722E-02  2.38001504E-03  6.24955036E-01
  3.14265202E-35 -5.10777562E-34  3.89777587E-33  1.73467905E-32  6.64667923E-01
  2.41637144E-02 -6.27836698E-02  1.05914746E-01 -3.59426190E-02 -3.44060697E-34
  2.06723023E+00 -6.21883544E-02  7.81757904E-02 -2.66323090E-01  8.72113200E-02
  0.00000000E+00 -2.06894356E-01  8.37808017E-01 -1.04846286E-01  2.71642846E-01
 -4.23277384E-01  1.50563833E-01 -1.75956909E-33  7.67780776E-03 -3.85508058E-02
  6.19945483E-01  3.86442009E-02 -9.53165806E-02  1.57067399E-01 -2.80956138E-02
 -3.22587666E-33  5.86919405E-03 -3.20086287E-02  3.61055156E-02  6.24444638E-01
  4.25569617E-34 -9.69323726E-34  1.74736333E-33  1.48734613E-34  3.80675210E-01
  2.10090798E-34 -1.12529551E-33  4.82203742E-33  1.75404849E-32  7.38240978E-01
 -4.46489021E-03  1.38226827E-02 -1.55246817E-02  1.49050522E-02  3.17689406E-34
  2.52685902E-02 -6.57420700E-02  1.70284046E-02 -1.14190724E-01 -3.06195038E-33
  2.06752949E+00  1.30882262E-02 -3.07769475E-02  4.95162914E-02 -5.92586322E-02
  0.00000000E+00 -6.56027036E-02  8.44540272E-02 -3.30949277E-02  2.90204981E-01
  0.00000000E+00 -2.08347558E-01  8.43619296E-01  1.52820332E-02 -6.42933605E-02
  5.66248123E-02 -2.00608044E-02 -1.40854547E-34 -2.60323968E-02  7.59852764E-02
  2.55167080E-03  9.65656244E-02 -2.71130802E-33  9.70805891E-03 -4.99481646E-02
  6.44535522E-01 -2.05707205E-02  7.33205124E-02 -6.39899161E-02  5.94559214E-02
 -2.58233336E-34  1.13001646E-01 -2.84993539E-01  8.09030449E-02 -4.48528701E-01
 -4.97073136E-33 -3.66743365E-03  2.06885288E-02 -2.91115129E-02  5.98890341E-01
 -4.76313037E-34  1.63718803E-33 -1.42568003E-33  1.52528008E-33  3.04732759E-02
  2.97348182E-33 -7.43554190E-33  2.25944168E-33 -1.18440903E-32  5.86579837E-01
 -4.18798398E-35  2.65933731E-34  3.16489587E-33  1.64298466E-32  7.35393675E-01
 -4.07429121E-03  1.42554388E-02 -2.43291453E-03  1.23004358E-02  3.26138805E-34
 -4.41480665E-03  1.29328335E-02  6.73585237E-03  2.43616295E-02  7.17143496E-34
  2.40382317E-02 -6.20350863E-02 -8.40817759E-02 -7.37450922E-02 -2.56339544E-33
  2.06765298E+00  1.42554388E-02 -4.98737954E-02  9.42974508E-03 -4.58681453E-02
 -6.06981963E-34  1.35349142E-02 -3.01782608E-02 -3.30244607E-02 -8.96911960E-02
 -1.34548499E-33 -6.29127662E-02  7.98036275E-02  2.23456094E-01  1.86407227E-01
  3.27342952E-33 -2.13208800E-01  8.69534125E-01  2.43291453E-03 -9.42974508E-03
 -5.51107005E-02 -1.85115992E-02 -1.56426143E-34 -9.04378281E-03  2.48770369E-02
  2.82997681E-02  5.15205436E-02  7.50765293E-34  8.43226894E-02 -2.12926248E-01
 -2.63778325E-01 -2.47320659E-01 -4.83002118E-33 -4.25152156E-04 -3.13402695E-03
  6.21740226E-01 -1.23004358E-02  4.58681453E-02 -1.85115992E-02  4.02806192E-02
  1.31179039E-33 -2.00821528E-02  7.47462912E-02  8.68201775E-03  9.02925255E-02
  1.12623311E-33  7.40485400E-02 -1.84783054E-01 -2.45621508E-01 -1.92360230E-01
 -5.18729398E-33 -1.03868717E-03  1.91138722E-02  2.38001504E-03  6.24955036E-01
 -3.26138805E-34  6.06981963E-34  1.13665382E-34  1.17674463E-33 -1.75299422E-01
 -6.12682814E-34  1.11314236E-33  1.05876700E-34  1.28366941E-33  3.30098944E-02
  2.57329582E-33 -3.21846002E-33 -5.39413075E-33 -4.89869431E-33  3.81420398E-01
 -3.14265202E-35  5.10777562E-34  3.89777587E-33  1.73467905E-32  6.64667923E-01
 -4.41480665E-03  1.35349142E-02  9.04378281E-03  2.00821528E-02  6.12682814E-34
 -4.09856917E-03  1.38880874E-02  9.27650008E-03  7.50890624E-03  2.65418280E-34
 -4.83810871E-03  1.59639593E-02  2.33534064E-02  6.35466471E-03  3.20162882E-34
  2.41637144E-02 -6.27836698E-02 -1.05914746E-01  3.59426190E-02  3.44060697E-34
  2.06723023E+00  1.29328335E-02 -3.01782608E-02 -2.48770369E-02 -7.47462912E-02
 -1.11314236E-33  1.38880874E-02 -4.63023557E-02 -3.43629288E-02 -2.69401035E-02
 -4.79459165E-34  1.60818849E-02 -4.32747270E-02 -9.12820389E-02 -1.74584597E-02
 -5.23375646E-34 -6.21883544E-02  7.81757904E-02  2.66323090E-01 -8.72113200E-02
  0.00000000E+00 -2.06894356E-01  8.37808017E-01 -6.73585237E-03  3.30244607E-02
  2.82997681E-02  8.68201775E-03  1.56736495E-34 -9.27650008E-03  3.43629288E-02
  1.51288218E-03  4.39020241E-02  1.01976407E-33 -2.42689955E-02  9.19250717E-02
  9.97638628E-02  4.37127339E-02  1.08617268E-33  1.04846286E-01 -2.71642846E-01
 -4.23277384E-01  1.50563833E-01 -1.75956909E-33 -7.67780776E-03  3.85508058E-02
  6.19945483E-01 -2.43616295E-02  8.96911960E-02  5.15205436E-02  9.02925255E-02
  1.25823951E-33 -7.50890624E-03  2.69401035E-02  4.39020241E-02 -1.07944250E-02
  1.20457898E-33 -2.95234516E-03  1.86441852E-02 -9.38315889E-03  1.71027337E-02
  7.26045400E-34 -3.86442009E-02  9.53165806E-02  1.57067399E-01 -2.80956138E-02
 -3.22587666E-33 -5.86919405E-03  3.20086287E-02  3.61055156E-02  6.24444638E-01
 -7.17143496E-34  1.34548499E-33  6.99905497E-34  1.15166301E-33  3.30098944E-02
 -2.65418280E-34  4.79459165E-34  1.42609022E-33  1.00141591E-33 -2.63720744E-01
 -2.31447776E-34  5.41799238E-34  5.22508455E-34  8.03359571E-34 -1.12024040E-01
 -4.25569617E-34  9.69323726E-34  1.74736333E-33  1.48734613E-34  3.80675210E-01
 -2.10090798E-34  1.12529551E-33  4.82203742E-33  1.75404849E-32  7.38240978E-01
  2.52879557E-02 -9.61493363E-02  1.27351728E-01  1.19386896E-02  1.11596597E-33
 -1.14502080E-01  2.98299508E-01 -4.11608606E-01 -3.49214322E-01 -1.22216313E-32
  2.74684671E-02 -1.02511580E-01  3.52092931E-02  1.07129235E-01  3.18805102E-33
 -1.75232608E-02  6.90487453E-02 -7.23147690E-02 -6.55008249E-02 -2.26223417E-33
 -2.04728385E-03  6.95460478E-03 -8.64412376E-04 -5.92162434E-03 -1.69554077E-34
  5.39747373E-01 -1.75565359E-02  6.89460087E-02 -9.08406978E-02  3.35887340E-02
  3.71680476E-34  2.74458008E-02 -1.02460561E-01  7.20688604E-02 -8.67919827E-02
 -1.96287737E-33 -1.14317706E-01  2.99525546E-01 -5.10467783E-01  1.74470692E-01
  1.69266336E-33  2.57707550E-02 -9.88819094E-02  1.22053909E-01  3.70636836E-02
  1.78011692E-33 -1.69533608E-02  6.48024586E-02 -9.00641564E-02  2.53249679E-02
  1.47284023E-34 -7.41643136E-02  5.35942946E-01 -1.75232608E-02  6.90487453E-02
  7.23147690E-02  6.55008249E-02  2.26223417E-33 -2.04728385E-03  6.95460478E-03
  8.64412376E-04  5.92162434E-03  1.69554077E-34 -1.70875959E-02  6.51836743E-02
  7.58468548E-02  5.78275285E-02  2.07119580E-33  2.52879557E-02 -9.61493363E-02
 -1.27351728E-01 -1.19386896E-02 -1.11596597E-33 -1.14502080E-01  2.98299508E-01
  4.11608606E-01  3.49214322E-01  1.22216313E-32  1.82563154E-02 -4.55366980E-02
  5.39747373E-01 -4.70499443E-05  5.03786832E-04 -5.32310884E-04 -4.46562400E-04
 -1.56653089E-35  3.25778214E-03 -1.20434317E-02  2.13698818E-03 -1.66532315E-02
 -4.48680377E-34 -6.03638681E-03  2.19731181E-02  2.82691037E-03  2.41333091E-02
  6.86720681E-34  2.13459873E-02 -5.84817051E-02  2.17014295E-02 -1.02345751E-01
 -2.70464937E-33 -4.81560945E-03  1.59124742E-02 -1.21444664E-02  1.80991937E-02
  4.27105965E-34  5.55034741E-03  1.41059654E-02  1.10489424E-02  2.06762830E+00
  1.11156006E-03 -5.26033290E-03  2.63894995E-03 -2.04186800E-03  0.00000000E+00
 -1.29435492E-02  4.50412096E-02 -8.24171220E-03  7.08539717E-02  0.00000000E+00
  2.33489322E-02 -7.81271247E-02 -7.82829853E-03 -1.02573628E-01 -1.44648009E-33
 -5.78659905E-02  9.40742375E-02 -5.30501093E-02  2.77032576E-01  0.00000000E+00
  1.59522822E-02 -4.71050580E-02  3.86521301E-02 -7.33876451E-02  0.00000000E+00
 -2.45512723E-02 -5.46935932E-02 -4.40857600E-02 -2.07966770E-01  8.40929595E-01
 -1.42511818E-03  6.22660070E-03 -3.28842325E-03  3.85212817E-03  3.35236223E-34
  4.59695894E-04 -3.88946499E-03  3.00767520E-03  5.25114258E-03  4.66255129E-34
 -1.01823606E-02  4.63386542E-02 -1.05340289E-02  1.23617311E-02  1.33726135E-34
 -3.10142478E-02  1.03787318E-01 -1.82494111E-02  1.37622294E-01 -1.38500355E-33
  1.65819740E-02 -6.82516366E-02  5.01047578E-02 -3.13613677E-02  4.11604607E-36
 -7.62592760E-03  3.71566956E-03 -2.63295910E-02  9.72820022E-03 -5.78077953E-02
  6.59867717E-01  1.48214279E-03 -5.67857653E-03  1.90819536E-03 -6.50542836E-03
  6.14599742E-34  1.33156634E-02 -5.26708120E-02  1.03518594E-02 -6.98431703E-02
  8.54801069E-34 -2.19366912E-02  8.38994978E-02  4.36496136E-02  8.40419408E-02
  1.28420053E-33  1.02522845E-01 -2.86080487E-01  9.13508282E-02 -4.44449187E-01
 -2.53917318E-33 -1.79606155E-02  6.52282411E-02 -6.18105907E-02  6.14888334E-02
  7.54608446E-36  3.05962524E-02  5.10195338E-02  4.98571600E-02 -3.21859029E-03
 -9.76702906E-03 -2.18787949E-03  5.76330510E-01  3.23218769E-35 -1.19111795E-34
  3.26542555E-35 -1.56677017E-34 -7.25269161E-02  3.72121596E-34 -1.48471091E-33
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  7.88842759E-02  2.66079244E-39  1.96210046E-36  2.97062083E-36  2.89852087E-38
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  5.87693790E-36  1.06668154E-01 -7.95946069E-36  6.00627296E-36 -3.46758424E-35
  3.56749847E-35  2.77418424E-34  2.64161675E-01 -1.08338716E-04  8.22764546E-05
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  1.21918207E-36 -6.25473321E-06  2.46770728E-05 -1.54733655E-05 -2.33289139E-05
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  3.08988091E-04  7.15806998E-04  1.39953619E-03  4.32253859E-35  8.23638952E-05
  1.55834553E-03 -2.80760975E-03  7.22206519E-04  1.26661217E-04  7.96368640E-36
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  1.87056977E-05 -2.53751316E-05  2.11762848E-05 -9.10651805E-05 -2.39503734E-36
  1.06150210E-05 -3.75958114E-05  1.61809250E-04  5.42061459E-05  2.50054674E-36
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  5.48946688E-06  3.55991505E-05  1.02111662E-36 -1.53046543E-06 -2.12667191E-05
 -1.16935805E-05 -1.15623707E-06 -1.04133629E-37  6.24588220E-05 -2.57602076E-07
  1.06767722E-05 -4.34255097E-05  1.52231026E-04 -1.33296743E-04 -1.04247678E-05
 -1.11061876E-36 -8.85414518E-05 -7.96016741E-06 -4.11439571E-05  2.02952389E-05
 -9.18475162E-05 -2.42216403E-36  2.88682022E-05  6.35068378E-05 -5.63365708E-05
  9.00870834E-04 -2.71595099E-03 -5.32363770E-04 -2.45771861E-04 -5.04851611E-36
  2.38328255E-05  1.79380143E-04 -6.01255142E-04 -1.93601967E-05 -2.12122241E-36
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 -1.33317304E-05 -5.42169565E-05 -6.20540726E-04 -5.21672214E-04  0.00000000E+00
  9.78222235E-05 -1.48047819E-04 -8.45140864E-04 -1.16760734E-05 -5.43684235E-05
 -2.23264183E-05 -9.62519996E-05 -1.40349577E-36  1.05395428E-05  5.76285292E-05
  4.86989236E-05  1.24315929E-05  3.22450259E-37 -2.27368906E-04 -6.51902294E-06
 -4.67249606E-05  1.70163891E-04 -4.54344397E-04  6.31086197E-04  1.32060773E-04
  3.77593103E-36  4.30181762E-04  6.53654438E-05  4.37574893E-05 -1.06628165E-04
  3.90583949E-04  5.08753533E-36 -6.73887650E-05 -2.57008065E-04  2.10070291E-04
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  8.68805606E-35 -3.87398500E-05  2.97166438E-04  2.14780932E-04 -5.21350441E-05
  3.16895963E-34  1.76540631E-04 -8.19323504E-04  1.74282738E-04  5.30185634E-04
  2.63373005E-34 -2.39469870E-04  2.01476884E-04  6.97707740E-04  2.96805209E-05
 -1.27280836E-04 -1.93534152E-05  1.82696628E-04 -9.46274663E-35  2.79563353E-06
 -4.60117033E-05 -5.37605116E-05  3.04330144E-05 -1.17790578E-34  6.17594346E-05
  8.26934132E-06  1.49522083E-05 -1.29146405E-04  5.08921697E-04 -4.20149800E-04
  2.80259547E-04  5.46531117E-35 -4.84507739E-04 -2.07267279E-05 -5.70383149E-05
  1.60044304E-04 -3.37561532E-04  1.18786857E-34  3.22637079E-06  1.71333063E-04
 -6.81122999E-04  3.01233209E-03 -2.21393189E-03 -3.84383325E-04  3.49682604E-04
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  6.29831992E-04  3.64549334E-05 -1.09178983E-34 -2.08616906E-05  1.71948687E-04
  1.23041976E-04  2.68397255E-04  2.61741602E-34  8.69311629E-05 -6.92160872E-04
 -6.60692978E-04  8.91724459E-04  5.80975932E-34  4.22192511E-05  1.98891511E-04
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  3.61748745E-04 -4.01369373E-05  4.79707874E-05  7.00881988E-05 -3.07481771E-04
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  6.30135631E-04 -5.74496243E-04  1.52057231E-04  1.56522801E-34 -3.65325853E-04
  8.92283684E-06 -2.91247277E-04  4.34133806E-05 -3.51597129E-04  3.64181925E-34
  7.47344300E-05  3.29668166E-04 -4.13794837E-04  1.74393888E-03 -2.51322925E-03
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  8.94847062E-02 -2.84037010E-36  4.59026135E-36 -6.23234555E-35 -9.31606904E-35
  2.41496566E-02 -2.13374073E-37  1.58294647E-36  1.72760783E-34  2.18801491E-34
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 -6.85590797E-02  2.25889865E-36  4.66465142E-37 -1.61564638E-35  1.89573635E-35
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  2.72981949E-37 -1.93290201E-34 -2.46453847E-34  6.30222998E-02  6.41808973E-37
  1.59148067E-37 -2.37189382E-34 -2.94209770E-34  7.66168324E-02 -8.74746825E-36
 -3.27822678E-36  1.64262121E-36 -5.16992063E-36  1.03061350E-35  9.48619977E-35
  1.33125959E-34 -3.37898612E-02 -1.31177343E-35  1.19722202E-37 -4.21440021E-36
  2.47044266E-34  3.01520682E-34 -7.98150435E-02  2.09252323E-36  1.01987377E-35
 -1.56736787E-35  6.69302691E-35 -8.33447788E-35 -7.78716832E-35  2.18195173E-02
  1.52627099E-04 -1.03912360E-03 -6.04364069E-04  6.97856179E-05 -1.78928930E-36
 -2.97702383E-05  1.51424640E-04  2.91490688E-04 -3.00581866E-06  1.71308852E-36
  3.04792215E-05 -1.48047819E-04 -2.01476884E-04  3.07797696E-06 -1.15633443E-36
  7.59420342E-05  6.35904892E-05  1.16715047E-04 -2.06007537E-04 -4.99397560E-36
  1.61006753E-04 -8.26830424E-04  7.47912578E-04 -9.75672592E-05  1.90349617E-36
 -1.26127132E-04  9.76775177E-05  5.67347117E-04  1.21219508E-05 -1.60508935E-05
 -2.87636833E-05  1.70295194E-04  4.54559334E-36 -3.92433026E-06 -7.77288011E-06
  5.41531986E-06 -7.19520716E-05 -1.96210046E-36 -1.84037418E-05  1.59714345E-05
 -8.67543447E-06 -4.54071182E-05  3.40622988E-04  1.41833934E-04  4.33333150E-04
  1.28919169E-35 -2.34887503E-05  1.79635379E-05 -4.61354589E-08 -7.54328788E-05
 -7.68826094E-07 -4.86213163E-37 -7.29294146E-05  5.46685730E-05 -1.00018175E-04
  9.15432807E-04 -8.59369833E-04 -3.44963599E-04 -1.48632859E-35 -1.29056041E-03
Anisotropic Hyperfine tensors              R   N=         120
 -1.13169776E-01  2.74037183E-03 -1.10003578E-01 -1.47154483E-34 -8.72518626E-35
  2.23173354E-01 -1.20766113E-02 -2.51779247E-03 -1.76535227E-02  1.87737556E-35
  9.64770108E-35  2.97301341E-02 -1.12254233E-02  5.03089325E-03 -1.29518823E-02
 -9.92406947E-35  3.07738085E-34  2.41773057E-02 -1.13169776E-01  2.74037183E-03
 -1.10003578E-01 -1.47116892E-34  2.36713623E-34  2.23173354E-01 -1.20766113E-02
 -2.51779247E-03 -1.76535227E-02 -3.10410757E-34  2.83081112E-34  2.97301341E-02
  5.59272836E-03  2.26382810E-03 -5.47623152E-04  2.35086098E-35  2.66838566E-35
 -5.04510521E-03  7.32705617E-03 -1.48907137E-05 -3.29974123E-03 -9.89514878E-36
  3.01648877E-35 -4.02731494E-03  5.59272836E-03  2.26382810E-03 -5.47623152E-04
  5.30744079E-35  4.00338554E-35 -5.04510521E-03  1.49732519E-02  1.29641143E-02
  3.03371755E-02 -2.66103939E-34  8.27749925E-34 -4.53104274E-02 -1.68916664E-01
 -1.14054413E-03 -1.64921493E-01 -3.51510435E-34 -3.48818607E-34  3.33838157E-01
  2.97762409E-02 -5.53326553E-03 -2.07922209E-02 -1.33626127E-36  4.63542168E-35
 -8.98402002E-03  2.06021103E-03  3.05153277E-03  2.40256915E-03 -4.16338597E-35
  1.07652628E-34 -4.46278018E-03 -1.95022427E-02 -1.61112844E-02  2.77968857E-02
  1.15784862E-35 -5.40848793E-35 -8.29464305E-03  1.49732519E-02  1.29641143E-02
  3.03371755E-02  5.19857445E-35 -2.43291457E-34 -4.53104274E-02  2.06021103E-03
  3.05153277E-03  2.40256915E-03  1.30625435E-34  5.90190417E-37 -4.46278018E-03
 -1.68916664E-01 -1.14054413E-03 -1.64921493E-01 -5.74157643E-34 -5.42420112E-34
  3.33838157E-01  2.97762409E-02 -5.53326553E-03 -2.07922209E-02 -9.66119444E-35
  3.30211818E-35 -8.98402002E-03 -1.95022427E-02 -1.61112844E-02  2.77968857E-02
 -7.39870756E-36 -3.67076857E-35 -8.29464305E-03 -1.12254233E-02  5.03089325E-03
 -1.29518823E-02 -4.66126101E-34 -3.90469944E-34  2.41773057E-02  7.32705617E-03
 -1.48907137E-05 -3.29974123E-03  7.52587731E-35  3.72711217E-35 -4.02731494E-03
Isotropic Hyperfine splittings             R   N=          20
  2.54253771E-02 -8.58430642E-04 -1.67004663E-03  2.54253771E-02 -8.58430642E-04
 -5.97549038E-04 -5.17604129E-04 -5.97549038E-04 -1.55721242E-02  3.91043856E-02
 -5.08564042E-03  6.75699866E-04 -5.22910545E-03 -1.55721242E-02  6.75699866E-04
  3.91043856E-02 -5.08564042E-03 -5.22910545E-03 -1.67004663E-03 -5.17604129E-04
QEq coupling tensors                       R   N=         120
  1.42254234E-02  7.52672430E-03  1.32738481E-02 -5.39106070E-33 -3.88833621E-33
 -2.74992715E-02 -4.63935599E-02  4.93798905E-02 -2.48500466E-02  3.99009893E-33
  4.07385556E-34  7.12436064E-02 -7.79352378E-03 -4.55286233E-02 -6.03717956E-02
 -2.96479799E-33  7.05709839E-33  6.81653193E-02  1.42254234E-02  7.52672430E-03
  1.32738481E-02 -1.44075401E-33 -2.66447784E-33 -2.74992715E-02 -4.63935599E-02
  4.93798905E-02 -2.48500466E-02  1.63923457E-32  1.03597857E-33  7.12436064E-02
 -1.10219353E-01 -2.10593071E-01 -4.14223311E-02 -5.99510580E-33 -5.30883004E-33
  1.51641684E-01 -2.41161832E-01  1.29570506E-01  9.17046765E-02  3.89210218E-34
 -1.75820087E-34  1.49457155E-01 -1.10219353E-01 -2.10593071E-01 -4.14223311E-02
 -8.17987972E-33 -7.66843075E-33  1.51641684E-01  3.22228790E-02 -4.10224653E-03
 -1.07246197E-01 -7.02901696E-33  1.04700418E-32  7.50233178E-02  3.53280964E-02
 -5.46010208E-02  3.65183188E-02  3.40908022E-33  1.18193249E-32 -7.18464152E-02
 -2.85514856E-01  6.24922966E-02  1.36960681E-01 -8.42655583E-34  6.03584646E-34
  1.48554175E-01 -2.66799198E-01  7.89358500E-02  1.17937060E-01 -1.14814110E-33
  4.83053929E-34  1.48862137E-01  1.03204054E-01  1.30772203E-01 -2.48737575E-01
  2.57626591E-33 -7.13978191E-33  1.45533521E-01  3.22228790E-02 -4.10224653E-03
 -1.07246197E-01  5.17795154E-33 -1.06833970E-32  7.50233178E-02 -2.66799198E-01
  7.89358500E-02  1.17937060E-01 -1.01453647E-32  1.37652912E-33  1.48862137E-01
  3.53280964E-02 -5.46010208E-02  3.65183188E-02  1.46991642E-32  6.78199154E-33
 -7.18464152E-02 -2.85514856E-01  6.24922966E-02  1.36960681E-01 -9.99999354E-33
  1.44849889E-33  1.48554175E-01  1.03204054E-01  1.30772203E-01 -2.48737575E-01
  5.83497075E-34 -5.47711788E-34  1.45533521E-01 -7.79352378E-03 -4.55286233E-02
 -6.03717956E-02  2.03014403E-32  1.23976701E-32  6.81653193E-02 -2.41161832E-01
  1.29570506E-01  9.17046765E-02 -8.00678040E-33  3.34104256E-33  1.49457155E-01
Mulliken Charges                           R   N=          20
  5.57342874E-02 -4.08053636E-02 -3.85115399E-02  5.57342874E-02 -4.08053636E-02
  1.23201620E-01  1.27045545E-01  1.23201620E-01 -4.01604632E-02 -7.67911856E-02
  1.23964679E-01  1.24619770E-01  1.41702650E-01 -4.01604632E-02  1.24619770E-01
 -7.67911856E-02  1.23964679E-01  1.41702650E-01 -3.85115399E-02  1.27045545E-01
ONIOM Charges                              I   N=          16
           1           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
ONIOM Multiplicities                       I   N=          16
           2           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
Atom Layers                                I   N=          20
           1           1           1           1           1           1
           1           1           1           1           1           1
           1           1           1           1           1           1
           1           1
Atom Modifiers                             I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Force Field                                I                0
Int Atom Modified Types                    I   N=          20
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
Link Atoms                                 I   N=          20
           0           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=          20
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  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=          80
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Cartesian Gradient                         R   N=          60
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00