File: dvb_td.fchk

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dvb_td.out                                                              
SP        RTD-B3LYP-FC                                                STO-3G              
Number of atoms                            I               20
Info1-9                                    I   N=           9
          27          27           0           0           0         111
           1         218        -501
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               70
Number of alpha electrons                  I               35
Number of beta electrons                   I               35
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
 -2.67275429E+00  4.34029459E-01 -1.63288536E-02 -1.49662568E+00 -1.97425600E+00
 -1.77730363E-01  1.13527157E+00 -2.19533413E+00 -4.31615069E-01  2.69614679E+00
 -2.07123302E-02 -5.79731803E-01  1.53747926E+00  2.38184727E+00 -3.54778804E-01
 -2.65198473E+00 -3.69430404E+00 -8.07685147E-02  1.99836686E+00 -4.08041123E+00
 -5.35984643E-01  2.71440008E+00  4.09065144E+00 -3.95899245E-01  5.56097171E+00
 -2.95401903E-01 -6.89732761E-01  7.04782714E+00 -3.49938871E-01  1.35419502E+00
  6.31204326E+00 -2.29220250E-02  3.26451917E+00  6.38317281E+00 -7.55908972E-01
 -2.54941225E+00  9.09037554E+00 -6.70397903E-01  1.20148626E+00 -5.47210021E+00
  7.66714750E-01  2.59722340E-01 -6.09676879E+00  2.74773333E+00  3.56816469E-01
 -7.21129011E+00 -1.07973727E+00  3.82101004E-01 -6.71731498E+00 -3.08879944E+00
  2.86594246E-01 -9.22762804E+00 -6.45195465E-01  5.74758584E-01 -1.09885885E+00
  2.60475843E+00 -1.06355407E-01 -1.96106597E+00  4.48773793E+00  3.94180674E-02
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
 -2.67275429E+00  4.34029459E-01 -1.63288536E-02 -2.67275429E+00  4.34029459E-01
 -1.63288536E-02 -1.49662568E+00 -1.97425600E+00 -1.77730363E-01 -1.49662568E+00
 -1.97425600E+00 -1.77730363E-01  1.13527157E+00 -2.19533413E+00 -4.31615069E-01
  1.13527157E+00 -2.19533413E+00 -4.31615069E-01  2.69614679E+00 -2.07123302E-02
 -5.79731803E-01  2.69614679E+00 -2.07123302E-02 -5.79731803E-01  1.53747926E+00
  2.38184727E+00 -3.54778804E-01  1.53747926E+00  2.38184727E+00 -3.54778804E-01
 -2.65198473E+00 -3.69430404E+00 -8.07685147E-02  1.99836686E+00 -4.08041123E+00
 -5.35984643E-01  2.71440008E+00  4.09065144E+00 -3.95899245E-01  5.56097171E+00
 -2.95401903E-01 -6.89732761E-01  5.56097171E+00 -2.95401903E-01 -6.89732761E-01
  7.04782714E+00 -3.49938871E-01  1.35419502E+00  7.04782714E+00 -3.49938871E-01
  1.35419502E+00  6.31204326E+00 -2.29220250E-02  3.26451917E+00  6.38317281E+00
 -7.55908972E-01 -2.54941225E+00  9.09037554E+00 -6.70397903E-01  1.20148626E+00
 -5.47210021E+00  7.66714750E-01  2.59722340E-01 -5.47210021E+00  7.66714750E-01
  2.59722340E-01 -6.09676879E+00  2.74773333E+00  3.56816469E-01 -7.21129011E+00
 -1.07973727E+00  3.82101004E-01 -7.21129011E+00 -1.07973727E+00  3.82101004E-01
 -6.71731498E+00 -3.08879944E+00  2.86594246E-01 -9.22762804E+00 -6.45195465E-01
  5.74758584E-01 -1.09885885E+00  2.60475843E+00 -1.06355407E-01 -1.09885885E+00
  2.60475843E+00 -1.06355407E-01 -1.96106597E+00  4.48773793E+00  3.94180674E-02
Constraint Structure                       R   N=          60
 -2.67275429E+00  4.34029459E-01 -1.63288536E-02 -1.49662568E+00 -1.97425600E+00
 -1.77730363E-01  1.13527157E+00 -2.19533413E+00 -4.31615069E-01  2.69614679E+00
 -2.07123302E-02 -5.79731803E-01  1.53747926E+00  2.38184727E+00 -3.54778804E-01
 -2.65198473E+00 -3.69430404E+00 -8.07685147E-02  1.99836686E+00 -4.08041123E+00
 -5.35984643E-01  2.71440008E+00  4.09065144E+00 -3.95899245E-01  5.56097171E+00
 -2.95401903E-01 -6.89732761E-01  7.04782714E+00 -3.49938871E-01  1.35419502E+00
  6.31204326E+00 -2.29220250E-02  3.26451917E+00  6.38317281E+00 -7.55908972E-01
 -2.54941225E+00  9.09037554E+00 -6.70397903E-01  1.20148626E+00 -5.47210021E+00
  7.66714750E-01  2.59722340E-01 -6.09676879E+00  2.74773333E+00  3.56816469E-01
 -7.21129011E+00 -1.07973727E+00  3.82101004E-01 -6.71731498E+00 -3.08879944E+00
  2.86594246E-01 -9.22762804E+00 -6.45195465E-01  5.74758584E-01 -1.09885885E+00
  2.60475843E+00 -1.06355407E-01 -1.96106597E+00  4.48773793E+00  3.94180674E-02
Num ILSW                                   I              100
ILSW                                       I   N=         100
           0           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      2.017152046415569E+00
SCF Energy                                 R     -3.822985433852712E+02
CIS Energy                                 R     -3.820916935052447E+02
Total Energy                               R     -3.820916935052447E+02
Post-SCF wavefunction norm                 R      1.000000000000000E+00
RMS Density                                R      4.413385982780896E-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                0
IROHF                                      I                0
Alpha Orbital Energies                     R   N=          60
 -1.00189455E+01 -1.00187227E+01 -1.00073717E+01 -1.00070909E+01 -1.00061219E+01
 -1.00055187E+01 -1.00054139E+01 -1.00047579E+01 -9.99291138E+00 -9.99115975E+00
 -8.08427783E-01 -7.52386670E-01 -7.17881060E-01 -6.97707794E-01 -6.68011206E-01
 -5.81744181E-01 -5.60235222E-01 -5.28029912E-01 -5.11813015E-01 -4.57969380E-01
 -4.32900454E-01 -4.11834117E-01 -4.05476822E-01 -3.88894644E-01 -3.73506667E-01
 -3.66551738E-01 -3.47505811E-01 -3.16820915E-01 -3.11581875E-01 -2.93212956E-01
 -2.84086763E-01 -2.39430144E-01 -2.10171868E-01 -1.93213753E-01 -1.63111157E-01
  5.35363631E-02  9.01710484E-02  1.10983639E-01  1.51236124E-01  2.59969539E-01
  3.26305589E-01  3.50816674E-01  3.73361137E-01  3.98761963E-01  4.12902043E-01
  4.16988947E-01  4.33651194E-01  4.34311917E-01  4.44023503E-01  4.75536162E-01
  5.33342291E-01  5.60663880E-01  5.82152947E-01  5.91216944E-01  6.26192140E-01
  6.45221573E-01  6.92278630E-01  6.94610879E-01  7.67570226E-01  7.92523598E-01
Alpha MO coefficients                      R   N=        3600
 -1.08445288E-01 -5.02780340E-03 -3.19386092E-04  9.25175362E-06  3.02218372E-05
  2.85176807E-03  1.73636789E-03  1.25209873E-05  6.97115534E-04  1.88395569E-05
 -2.77463643E-02 -1.04494465E-02 -3.47356368E-03 -5.15498153E-03  2.89309664E-04
  9.82905914E-01  4.40652866E-02 -1.34903874E-03  6.43124796E-05  6.98282899E-04
 -2.62695099E-02 -1.03928498E-02 -2.53773694E-03  5.65804299E-03  4.71407246E-04
 -1.27141322E-04  4.15049140E-04  3.97386192E-04 -4.07674315E-02 -8.99607726E-03
  5.64127329E-03 -5.30660072E-04 -3.72774391E-04 -5.07201817E-04  6.08916082E-04
 -2.08308654E-04  3.40788445E-05 -2.45643259E-05 -3.74461566E-04  2.71049076E-04
 -8.60982271E-05  4.18449826E-03  1.00384437E-03  5.96548116E-04 -8.60290767E-05
 -5.98211919E-05 -4.48798124E-05 -2.04331149E-05 -7.31254353E-05 -4.00277199E-05
 -2.77156594E-06  3.90689604E-06  2.82414232E-05  5.03200187E-06  2.59977854E-03
  1.71536664E-03 -1.20747626E-04 -6.84940267E-04 -5.80603339E-07 -1.24892497E-04
  9.82872551E-01  4.42691101E-02  1.09776522E-03  9.82054854E-05 -6.33903704E-05
 -2.83293429E-02 -1.02506088E-02  2.64788679E-03 -5.58644207E-03 -3.71637182E-04
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  1.08443338E-01  4.70935048E-03  4.62401924E-05 -1.17919400E-05  5.73155233E-05
 -3.09682693E-03 -5.52715840E-04 -5.77521649E-04  5.29552148E-04  7.62144392E-05
  3.92479885E-04 -3.40324338E-05 -3.40379933E-05 -4.75362507E-03 -1.03536621E-03
  6.49622915E-04 -6.10704034E-05 -4.07979689E-05 -5.12955796E-05  6.98702872E-05
 -2.61384551E-05  4.13420364E-06 -2.12705944E-06 -4.18791694E-05  3.38926315E-05
 -9.17172879E-06 -4.04432984E-02 -9.55897060E-03 -5.66286440E-03  8.12289283E-04
  5.60261112E-04  4.82116304E-04  2.78730419E-04  6.85627193E-04  4.07674713E-04
  3.35274582E-05 -3.81112711E-05 -2.02849687E-04 -3.95551621E-05 -2.67229322E-02
 -1.02809540E-02  3.58836975E-03  5.11541773E-03 -2.04944266E-04  3.82701185E-04
  8.67514292E-05  4.08405334E-05 -2.71431971E-05  5.28453994E-06  4.27566538E-06
 -1.42962821E-03  5.38287166E-05  6.36320389E-05 -4.69684515E-05  2.94043691E-06
 -2.23750323E-02 -1.10699875E-03 -1.67535736E-04 -3.63641209E-04  5.55186231E-06
  4.14283250E-02 -5.09042930E-03 -5.87459347E-03  5.60349838E-04  7.70130513E-05
 -1.46816708E-02 -7.84908994E-04 -8.06450793E-05  4.01061809E-04  4.61092588E-05
  2.37857777E-06 -1.87741424E-04 -2.56881527E-04  9.89421939E-01  4.33428649E-02
  1.51025788E-03 -7.80869780E-04  1.74167572E-03 -1.11269432E-02 -1.09554887E-02
  3.89301123E-03 -8.31771216E-05  5.30610486E-03  2.54675400E-04 -9.02121264E-03
  3.14130569E-04 -1.61241390E-03 -8.01227825E-05 -4.46866767E-06  2.70825445E-06
  6.90577972E-08  1.54204545E-05  2.19289616E-05  1.81052356E-05  8.13783534E-06
  7.12020278E-06 -5.67818180E-07 -6.81863876E-07 -3.67949564E-07 -1.88868667E-03
 -2.75054692E-05  2.97727507E-05  3.74049401E-05  3.33241007E-06  7.67527164E-06
  4.13513216E-02 -5.69556307E-03  5.87525602E-03 -4.73603381E-04 -5.70990458E-04
 -1.45619821E-02 -7.03365785E-04 -3.62142610E-05 -2.57859251E-04 -1.99541631E-06
 -2.53322832E-03 -2.23912274E-05 -5.45446877E-05 -4.62443388E-05  4.47485370E-06
  2.18083393E-04  3.22663376E-05  1.00381368E-05 -6.21808641E-06 -8.57224853E-07
 -1.62237529E-03  1.45419998E-05 -4.40430421E-05  5.06884345E-05  5.88912778E-06
 -6.92024082E-05  7.43718566E-06 -3.37956588E-06  1.47301478E-03  5.52706569E-05
  9.93168460E-06 -1.81730465E-06  2.80082688E-06 -1.79102747E-05 -1.66078537E-05
  5.51251101E-06 -4.92339084E-08  8.36385109E-06  3.53975763E-07 -1.31153217E-05
  5.39741027E-07  9.89570715E-01  4.34963571E-02 -1.46001366E-03 -1.16774069E-03
  8.89504812E-05 -9.08164547E-03 -1.12673655E-02 -1.07644439E-02 -4.48199706E-03
 -4.69158987E-03  3.19764847E-04  2.61047839E-04  3.04135183E-04 -1.35734183E-02
 -7.53635965E-04  2.50396643E-05  2.37712879E-04  2.34005992E-06  1.03857241E-04
 -1.94754209E-02  5.32925993E-03  1.83119501E-03 -3.60933164E-03 -2.46599410E-04
 -6.40891701E-01 -3.53763299E-02 -5.38467291E-03 -2.12133412E-04  4.74757918E-04
  7.53710410E-01  3.93067762E-02 -4.62970267E-03  1.17979331E-03  4.06881162E-04
  2.26781593E-02 -6.21308443E-03  2.75877926E-03  3.85765025E-03 -2.63722410E-04
 -6.60561379E-03 -1.61688604E-04 -1.09766788E-04 -5.90598927E-05  4.88881421E-06
  5.97493136E-03 -6.96470946E-03  2.10653135E-05  1.51732241E-02  6.82852068E-04
  1.90118421E-05 -8.53735498E-05  4.54108723E-07  1.00850130E-04 -1.22078555E-04
  3.95834183E-05 -5.49681325E-07  8.28410071E-05 -2.51511742E-05 -1.53054143E-04
  2.68512878E-06 -6.79112181E-03 -3.78854672E-04  3.50796995E-05  1.08655715E-04
 -1.28121743E-06  1.00163897E-04  6.53356270E-04  1.82228351E-04  8.01813561E-05
  1.66591073E-06 -8.48936999E-06 -1.80845794E-04  5.87330963E-06 -2.15389646E-04
 -8.32866445E-05 -6.18208386E-05  1.17055759E-04  6.89558172E-06  1.18867834E-05
 -1.88250157E-02  5.43936201E-03  2.38981351E-03  2.45275863E-03 -1.55906098E-04
 -7.82351602E-02 -3.02539764E-03  1.85983395E-04 -2.08862493E-04 -2.97465274E-05
 -6.09468850E-02 -1.81603567E-03 -5.35247812E-04  6.52842475E-05  5.12294651E-05
  2.09671514E-02 -6.22683809E-03  2.02551612E-03 -4.81812579E-03 -4.08977133E-04
  8.02888284E-01  4.08017022E-02 -4.33141304E-03 -5.20741978E-04  3.18308570E-04
  7.05960071E-04  4.95171592E-04 -7.38245698E-03  8.54570679E-03  4.04977822E-04
  1.33850781E-05  7.45125484E-05 -5.12394000E-06  2.68625682E-04 -3.55021021E-05
  1.40611153E-05  2.52136251E-06  5.79568998E-05 -5.00863871E-05 -8.96768332E-05
 -1.66530716E-06 -7.11265935E-03 -4.06105913E-04  1.48985418E-05 -3.57881498E-05
 -2.37838082E-06  9.76964665E-05  4.92264378E-04  1.34470568E-04  8.00125292E-05
  3.09761409E-05 -7.09973101E-06 -1.44021378E-05  4.82258017E-06 -5.69846257E-01
 -3.26627908E-02 -5.46199071E-03  1.07485464E-03  5.11586840E-04  5.32580262E-03
  1.89392774E-02 -4.49669015E-03 -1.40869187E-03  4.84185712E-03  2.34727775E-04
  7.46274132E-01  2.69127951E-02 -3.26125323E-03  8.38715308E-04  3.73165210E-04
  6.34645728E-01  2.09752739E-02  4.16206350E-03  1.62898998E-04 -4.42952787E-04
  2.00696886E-02 -4.99803113E-03  2.24091454E-03  3.05906320E-03 -2.10370829E-04
  1.59048701E-02  2.01301089E-03 -8.74480869E-04  2.70546704E-04  8.27505639E-05
 -6.69155800E-03 -5.64280740E-03 -2.96530911E-04  1.46484456E-02  5.52044467E-04
  9.21654475E-05 -3.78180480E-06  5.98583651E-07  7.30037906E-05 -1.16859266E-04
  3.50197195E-05 -6.48651196E-06  7.77669180E-05 -2.16523059E-05 -1.40836576E-04
  2.69923652E-06  9.84624021E-03  4.09909192E-04 -1.07333759E-04 -5.46229870E-05
  9.63670705E-06 -1.36948145E-04 -9.87417664E-04 -2.17259707E-04 -1.21749692E-04
 -3.32878223E-06  1.23061707E-05  1.64991455E-04 -1.60610633E-05 -1.47214217E-01
 -6.70515593E-03 -2.30443662E-04  3.80538906E-04  2.25524143E-05  1.21653572E-03
  2.58506161E-02 -6.77203670E-03 -3.04713564E-03 -3.50870634E-03  1.85411320E-04
  8.06659245E-02  2.82649756E-03 -4.33777563E-04 -1.07989228E-04  4.18161433E-05
  7.38922310E-02  2.42020579E-03  4.88220489E-04 -2.22523005E-04 -6.09935172E-05
  1.92915455E-02 -4.95803201E-03  1.73046910E-03 -2.81124222E-03 -3.04688370E-04
  5.79199177E-01  1.80784117E-02  4.47762290E-03 -8.00551095E-04 -4.84720570E-04
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  2.49956440E-04  2.25818453E-04 -6.68010585E-05 -3.73987876E-05  5.71643251E-06
  1.14158845E-03 -3.67584060E-05  1.36515158E-04  4.49362641E-06 -1.36901466E-05
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  3.50675065E-02 -2.48331175E-01  1.13030699E-01  5.28614253E-01  1.13288990E-03
  9.98232923E-02 -6.85908250E-01  4.12081825E-01  4.86610094E-02 -2.88988189E-02
 -4.66363148E-01  1.89473304E-01  4.97524540E-02 -2.73299272E-02  1.90629842E-01
  1.11651095E-01 -1.50690717E-01 -6.91923923E-02  9.00394860E-03 -6.08196259E-02
 -9.76641582E-02  7.26493212E-02  1.87950327E-01 -1.44268881E-01 -1.76570552E-01
  1.22908882E-01  5.31426148E-02 -3.65901410E-01 -7.06188067E-03  3.77565122E-02
  2.09867933E-03  1.12672661E-01 -1.18658181E-03  7.58624145E-03  1.75450217E-01
  2.09940368E-01 -1.14532433E-02  1.69219195E-01  8.91683990E-02 -1.07872456E-02
  7.14382456E-02  8.36892041E-01 -6.77364773E-02 -8.28778539E-02  2.76709774E-01
  7.99053894E-02 -5.45725961E-01 -1.62373836E-03  1.34742548E-01 -2.07400270E-03
 -6.67862024E-03  3.80928175E-02 -2.99374811E-01  3.38036417E-01  4.26336577E-02
 -2.07848342E-02  1.53494722E-01 -2.36602497E-01 -2.11540168E-01 -7.20961765E-03
 -9.23022006E-02  6.22583314E-01  1.42616481E-01  1.47677046E-01  9.00788078E-02
  1.20690035E-02 -7.72085242E-02 -2.52153582E-01  3.57525363E-01  1.56330396E-02
  4.49012830E-02 -1.15005217E-01 -7.37661920E-02 -1.77937323E-03  2.15609483E-02
  5.21125085E-01 -1.62773059E-01 -4.47624879E-01 -3.29390179E-03  2.79530661E-02
 -5.68852260E-01  1.39144530E-01  3.77248293E-01 -4.40232355E-01 -4.70826215E-01
  4.50809776E-01  8.49782023E-03 -7.20593702E-02  3.44579078E-01 -1.67189721E-01
 -3.48913806E-02  2.01440457E-01 -1.34189758E-02  9.65033655E-02 -1.96672938E-01
  3.21332406E-01  2.50248044E-02  2.20031412E-01 -2.34271171E-01  1.49343476E-02
 -1.12687352E-01 -1.64931578E-01 -2.92752248E-01  1.20420816E-02  1.65254502E-01
 -3.61450763E-02  2.31920968E-01 -4.42489240E-01 -1.63576303E-01  3.57484569E-02
  4.40972417E-02 -3.02892415E-01  6.31889925E-03  8.63482392E-02  3.67012560E-03
 -1.04223224E-04 -4.86102618E-03 -2.73681512E-01  2.11034638E-01  1.29660749E-02
  3.90301937E-03 -4.19663914E-02  4.49632984E-01 -3.17450033E-01  1.31604454E-02
 -2.20400533E-02  1.53614761E-01  1.43502315E-01 -3.13099825E-01 -4.67556061E-02
  2.01015928E-01  2.17993949E-01  7.20070881E-02  3.28216660E-02 -2.18599451E-01
  3.20453779E-01 -3.26279325E-02 -3.31517701E-01 -1.50154860E-02  1.08270901E-01
 -4.14548022E-01  6.35579962E-02  1.14558662E-01 -2.35703928E-01 -2.27080335E-01
  2.73348223E-01  1.13720850E-02 -6.38773195E-02 -5.06784529E-01  5.18457143E-01
  5.95874589E-02 -4.44113972E-01 -9.83238523E-03  7.09649700E-02  4.97277584E-01
 -4.41040772E-01 -5.65493198E-02 -4.52887971E-01  4.05709685E-01 -1.96669998E-02
  1.43423298E-01  5.04562570E-02 -1.55686575E-01 -3.55419347E-03  9.24144183E-02
  2.56985540E-02 -1.75648580E-01  1.02551822E-01 -7.25325038E-02 -1.04729696E-02
  2.97622929E-02 -2.18112946E-01 -2.71503354E-01  7.10971956E-02  2.29515107E-02
  1.92024431E-02 -1.35331811E-01 -5.02974133E-01 -2.66299870E-01  6.09234876E-02
 -1.22207796E-02  8.88882592E-02 -2.33512915E-01 -5.69582463E-01 -2.62157280E-02
  1.69563933E-03 -6.63109556E-03  5.72665732E-01 -8.66783657E-02 -5.27168063E-02
 -1.62333257E-02  2.71905990E-02 -1.70313793E-01 -2.16620037E-02  1.56153389E-01
 -1.02166016E-02  1.01632838E-01  1.94957584E-01  1.70859186E-02 -1.27218228E-01
  1.71230195E-01 -4.36151467E-02  7.67595902E-02  4.43490849E-02  8.26299370E-02
 -7.44270511E-02  7.61453345E-02 -5.77784293E-01  6.59077018E-01  5.75506248E-01
 -4.97728437E-02 -3.74643372E-02 -8.33520107E-02  6.22468865E-01  4.96074450E-01
  6.58666279E-01 -3.15033143E-02  1.37609200E-01  2.37879143E-02 -5.03716089E-02
  3.60431427E-01  3.24223211E-01 -3.58792144E-02 -3.07947314E-02 -1.86040667E-02
  4.93878656E-03 -3.92128831E-02 -1.52948956E-01 -4.09648339E-02  1.97548608E-02
 -1.87378012E-03  1.30063660E-02  7.86199388E-02  8.54261063E-02 -1.64027290E-02
  5.01824656E-03 -3.17065345E-02  3.54032123E-02 -5.61712783E-03  3.61989903E-02
 -2.39682653E-02  1.59207645E-01  1.17938134E-01  3.69748636E-02 -1.70813621E-01
 -1.71557448E-03  1.64909318E-02 -1.10769944E-01  4.40648465E-02  5.43623378E-02
  8.23040926E-02 -2.58730756E-03  1.24587596E-02 -1.07238325E-01  8.13494795E-01
  7.11926711E-01 -2.85505571E-02  8.94065715E-01  1.12192804E-01 -8.42433281E-01
  6.00274825E-01 -1.23042885E-02  9.23423425E-01 -1.43230780E-01  7.77532737E-02
 -7.10747044E-02 -6.56246611E-03  5.41921879E-02 -1.63557978E-01 -5.38404964E-03
  1.39800014E-02 -5.32074746E-02  8.60039151E-03 -6.51647085E-02 -8.71460101E-03
 -1.42083238E-01 -1.95101403E-03 -7.96101224E-02  3.85999085E-02  2.44369353E-03
 -1.84120168E-02 -9.99806196E-02 -1.15837124E-01 -5.23430667E-03  5.40179390E-02
 -1.61544195E-02  1.15185880E-01  1.28109431E-01  8.14232415E-01  7.16017240E-03
 -2.72520821E-03  1.92150705E-02 -5.74938403E-01  3.28784521E-01  5.89218064E-02
 -1.56171071E-02  1.16535796E-01 -5.34470861E-01 -1.37667916E-01  5.56524733E-02
  1.06117629E-02 -7.93862775E-02  9.25897018E-02 -5.47067979E-01 -3.10996679E-02
 -7.60719451E-03  5.05864310E-02  3.62095585E-01 -4.39527364E-01 -5.36607904E-02
 -3.26740168E-02  2.95617612E-02  7.91085362E-02  2.11821027E-03 -9.81914249E-03
  8.08825177E-02  6.48280807E-02  4.66272163E-02  5.25831101E-03 -4.19703511E-02
  1.21756722E-02 -1.73592611E-02  5.15963842E-02 -1.29333632E-02  1.87034318E-02
  5.90307185E-03 -4.09820072E-02  3.18575477E-01 -3.01975539E-01 -5.92983753E-01
  1.55363549E-02  2.10099537E-01  5.43003081E-02 -4.20656357E-01 -4.03949555E-01
 -3.27870702E-01  3.03783622E-02 -9.20335748E-03 -7.95451985E-02  2.53262903E-02
 -1.83102926E-01  5.28014338E-01  4.10138802E-01 -3.55600081E-02 -3.66021666E-02
 -4.53755753E-02  3.38311309E-01  6.84491886E-01 -1.95431695E-01 -6.96065605E-02
  5.84258246E-02 -4.24939745E-01 -2.98234464E-01 -5.92429565E-01  1.91051205E-02
 -5.50036209E-02  3.98559150E-01 -2.11965417E-01  5.89632328E-01  2.50379036E-02
  5.16596631E-02 -3.84227025E-01  6.29806635E-01 -1.35290633E-03 -6.90914956E-02
 -5.68677358E-02  4.13405380E-01 -3.93711800E-01 -4.65270459E-01  1.72098227E-02
 -2.89399099E-01  2.63491024E-01  2.48212341E-01  1.61572954E-02 -1.02528281E-01
  2.62135316E-01 -3.48382836E-02  2.69389845E-02  7.34695241E-03 -6.20577033E-02
 -4.66040366E-02  1.79661705E-02  1.25140190E-01 -6.80101978E-02 -2.07730945E-02
  5.56895028E-02 -9.65808188E-03  5.28948221E-02  4.02837507E-01  6.26973403E-02
 -3.69736680E-02  3.07487464E-02 -1.49401393E-02  1.23904128E-01  1.92993036E-02
  2.58796971E-01  4.21335122E-03  1.45035833E-01 -6.16999985E-02  5.13945096E-02
 -3.71677794E-01 -3.36114297E-01  5.21262129E-01  4.67049362E-02 -2.70816930E-01
Total SCF Density                          R   N=        1830
  2.06607171E+00 -2.05828771E-01  8.40292225E-01  1.24755350E-03 -1.99325774E-02
  5.97522291E-01  3.32660332E-04  1.09297337E-03  1.81471584E-03  6.04059265E-01
 -9.93309875E-05  1.77576972E-03  1.73797972E-02 -4.45262876E-03  7.71938020E-01
  2.48738123E-02 -6.54402021E-02 -4.66741501E-02  1.02677793E-01  6.94205367E-03
  2.06662876E+00 -6.59932241E-02  9.18552214E-02  1.16140246E-01 -2.63658600E-01
 -1.81285104E-02 -2.04396908E-01  8.27710858E-01  5.02093066E-02 -1.24394523E-01
 -5.73945466E-02  1.93678760E-01  5.75769216E-02  3.05009395E-03 -1.77944283E-02
  6.06745638E-01 -1.00604510E-01  2.58570655E-01  1.81541413E-01 -3.78238815E-01
 -3.32915360E-02  4.13255927E-03 -2.12730792E-02  1.15845958E-02  6.14870231E-01
 -6.54364346E-03  1.58739496E-02  5.44106477E-02 -3.45500229E-02  4.68720825E-01
  4.10984603E-04 -1.36558332E-03  1.79900896E-02 -3.92071134E-03  7.97792889E-01
 -4.62334178E-03  1.42667198E-02  1.62499908E-02 -1.40445912E-02 -1.22488510E-03
  2.54125223E-02 -6.64259713E-02 -1.14866270E-01  6.40743976E-03  9.65484779E-03
  2.06678224E+00  1.39876148E-02 -3.40533051E-02 -6.41145335E-02  4.47729911E-02
  4.60274174E-03 -6.64183462E-02  8.81601753E-02  2.92596220E-01 -6.63867069E-03
 -2.21211645E-02 -2.05214356E-01  8.32233700E-01 -2.09724154E-02  7.33916862E-02
  6.17852955E-02 -5.69665236E-02 -1.51742367E-02  1.14363424E-01 -2.90480215E-01
 -4.49012052E-01  3.82110804E-02  9.83519027E-02 -2.42781978E-03  1.56017700E-02
  6.02659616E-01  1.20080337E-02 -5.19654979E-02 -1.59669843E-02  4.21892508E-02
  1.37194342E-04 -1.25920612E-02  4.07951278E-02  4.05571705E-02  1.71015433E-02
 -4.37466641E-03  4.58601785E-03 -2.39596700E-02 -1.06085086E-02  6.16260048E-01
  2.39697765E-03 -8.84667965E-03 -1.24242553E-02  6.75499074E-03 -5.67452639E-02
 -1.04402394E-02  2.53582716E-02  9.36686597E-02 -9.44797216E-03  5.17190133E-01
 -1.29531243E-03  4.92861046E-03  2.18193271E-02  4.80588251E-03  7.98189511E-01
 -4.24983117E-03  1.49506008E-02  1.22753455E-02 -9.88528728E-04 -4.82533609E-03
 -4.54839910E-03  1.36800490E-02  2.23402403E-02  8.79800749E-03 -2.61625307E-03
  2.47117412E-02 -6.50381957E-02 -6.54820692E-02 -9.24562307E-02  1.06733728E-02
  2.06634742E+00  1.49537297E-02 -5.22342512E-02 -4.57457583E-02  3.76150028E-03
  2.17936732E-02  1.37724244E-02 -3.20617644E-02 -7.84343995E-02 -4.10946265E-02
  1.05271433E-02 -6.46512302E-02  8.72973843E-02  1.61159380E-01  2.41096042E-01
 -3.60568895E-02 -2.08111671E-01  8.49673338E-01 -1.18402834E-02  4.40666037E-02
  3.75536737E-02 -7.76515528E-03 -2.77962213E-02 -1.88567137E-02  7.31626704E-02
  7.60350110E-02  1.05434308E-02 -1.25486396E-02  6.45969450E-02 -1.64498066E-01
 -1.31908154E-01 -2.20282802E-01  4.92719421E-02 -9.16493709E-04  2.20229247E-02
  5.96984593E-01  1.04860154E-03 -4.14645448E-03 -7.23748578E-03 -5.69193433E-02
  7.05419201E-03 -1.05935558E-02  3.13814859E-02  4.95765885E-02  3.08347634E-02
 -4.53743754E-03  9.16429203E-02 -2.32540201E-01 -2.31949140E-01 -3.05447597E-01
  1.20174917E-02  1.37605825E-04 -2.66631121E-03 -9.56129781E-04  6.01804127E-01
  1.68912279E-03 -6.46219899E-03 -3.71554909E-02  6.84221079E-03 -3.25535818E-01
  1.62252966E-03 -6.23073796E-03 -1.24573826E-02  3.53170431E-04 -5.81833359E-02
 -5.46067482E-03  1.34458736E-02  5.67491264E-02  1.35255690E-02  4.90435973E-01
  4.78805832E-03 -2.38543921E-02  1.31884949E-02 -2.80579447E-03  7.83118953E-01
 -4.53001931E-03  1.38567696E-02  1.88732889E-02  1.11327244E-02 -9.20176359E-04
 -4.27004925E-03  1.45880722E-02  7.21113050E-03  9.97840363E-03  8.65231546E-04
 -5.09501465E-03  1.74752480E-02  4.37228892E-03  2.35653728E-02 -6.29330257E-04
  2.47538432E-02 -6.45511939E-02  4.81358959E-02 -1.01497302E-01 -1.00686555E-02
  2.06677449E+00  1.36983752E-02 -3.29063639E-02 -7.22995896E-02 -3.36857555E-02
  3.84161923E-03  1.46148038E-02 -4.89383677E-02 -2.59380042E-02 -3.72643034E-02
 -4.10681050E-03  1.74493924E-02 -5.08277710E-02 -1.03832776E-02 -9.20428878E-02
  5.72458762E-04 -6.50471295E-02  8.61204990E-02 -1.22512069E-01  2.57099286E-01
  2.71886266E-02 -2.05135977E-01  8.31808504E-01 -2.23220706E-02  7.93177859E-02
  7.60366972E-02  5.18837434E-02 -1.31159581E-02 -6.47456743E-03  2.31489089E-02
 -2.42883187E-02  4.17147092E-02 -2.96578374E-02  1.71991797E-04  5.83519714E-03
  1.18666763E-02 -1.75584729E-02 -4.85813306E-03 -4.85485481E-02  1.16848849E-01
 -6.09396972E-02  1.87077630E-01  6.13012816E-02 -3.14711151E-03  1.86708242E-02
  6.06658010E-01 -8.22048678E-03  3.84511585E-02  1.09995383E-02  3.04500038E-02
  4.87165272E-03 -1.01183461E-02  3.76594490E-02  4.43810270E-02  9.40126634E-03
  1.45707994E-02 -2.39298142E-02  9.24794287E-02  3.25710461E-02  9.48457800E-02
 -4.00427032E-03  1.02152248E-01 -2.63582053E-01  1.76280466E-01 -3.74934859E-01
 -5.61992704E-02 -4.16601132E-03  2.15973001E-02  1.14393738E-02  6.13322152E-01
  2.07174068E-03 -7.48157174E-03 -1.29569279E-02 -1.56680665E-03 -5.87943774E-02
  4.30321970E-04 -1.49614734E-03 -3.01817523E-02  9.16061628E-05 -3.25118591E-01
 -1.60551246E-03  4.77383013E-03 -2.43739605E-03  1.01570495E-02 -5.00392587E-02
  1.38085573E-02 -4.38608183E-02  5.09757923E-02 -4.71497674E-02  4.96105959E-01
 -1.35670258E-03  4.97828966E-03  2.04779339E-02 -1.43219929E-02  7.97166448E-01
  2.60976362E-02 -9.74640713E-02 -9.05471932E-04  1.31159471E-01  1.75425281E-03
 -1.13910925E-01  2.87016003E-01 -3.06134584E-01 -4.55125047E-01  2.55592027E-02
  2.83796701E-02 -1.05127546E-01  1.14581759E-01  4.69578125E-02 -8.86380832E-03
 -1.84655559E-02  7.09470078E-02 -5.69523394E-02 -7.83087028E-02  5.21997938E-03
 -2.42291891E-03  8.17745134E-03 -5.78094415E-03 -3.52466377E-03  2.12448126E-03
  5.87390327E-01 -1.82980432E-02  7.03510862E-02  4.34650737E-02 -8.77241133E-02
 -6.78867077E-03  2.83245258E-02 -1.04794725E-01 -1.05032029E-01  6.64640576E-02
  8.97461449E-03 -1.13799898E-01  2.88221086E-01  2.26304780E-01 -4.99643872E-01
 -2.75963868E-02  2.69462962E-02 -1.02367344E-01  2.14758432E-02  1.29664613E-01
  6.69687559E-04 -1.83951385E-02  7.01307062E-02  3.66175754E-02 -8.84784781E-02
 -6.68428195E-03 -7.46754731E-02  5.86077600E-01 -1.81500594E-02  6.99677279E-02
  5.84775150E-02  7.89185992E-02 -4.84829399E-03 -2.25293234E-03  7.41393671E-03
  6.38616510E-03  3.92809502E-03  1.85644774E-03 -1.83200860E-02  6.99647005E-02
  5.16785309E-02  8.09788011E-02 -3.66102585E-03  2.68414130E-02 -1.01714293E-01
 -1.35937577E-03 -1.30522469E-01 -4.51157775E-03 -1.13871817E-01  2.88337731E-01
  3.09230909E-01  4.53274828E-01 -1.12452014E-02  1.81099461E-02 -4.68970065E-02
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Mulliken Charges                           R   N=          20
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ONIOM Charges                              I   N=          16
           0           0           0           0           0           0
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           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=          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
ETran NETS                                 I               20
ETran NETV                                 I               80
ETran scalars                              I   N=          20
           5          16           1          10           1           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
ETran spin                                 I   N=           5
           0           0           0           0           0
ETran sym                                  I   N=           5
           0           0           0           0           0
ETran state values                         R   N=          80
 -3.82091694E+02  9.19605513E-02  6.99522580E-02 -3.46962884E-04 -1.26513280E-02
 -1.22544717E-02 -9.79739128E-04  9.70447623E-03  1.62603096E-02  1.73484371E-02
  3.76735111E-02 -7.45563737E-03 -8.72047137E-04  1.68809863E-02 -6.69212470E-03
 -8.27385178E-04 -3.82075764E+02  1.98379748E+00  1.17812043E-01 -9.52584489E-02
 -2.92618096E-01 -1.95183129E-02  1.27316037E-02  1.17600406E-01  1.28718774E-01
  4.62249084E-01  9.32420510E-01 -5.28872774E-02 -5.43068610E-02  2.91297366E-01
 -1.22261928E-01 -2.13363488E-02 -3.82063157E+02 -4.59824165E-01 -1.64976243E-02
  7.24438763E-02  7.25105874E-02 -3.80396529E-03 -1.16991891E-02  1.00203927E-01
 -3.66017250E-03 -1.92928434E-01 -5.01764325E-01  4.79964802E-02  7.17539577E-03
 -1.42498896E-01  2.17997489E-03 -1.44426527E-02 -3.82053471E+02  2.48468904E-01
 -1.14849530E-02 -7.32679589E-02 -4.18459135E-02 -2.15057965E-03  9.56863127E-03
 -1.80272429E-01  2.16777301E-02  1.45672772E-01  4.22028520E-01 -3.50164882E-02
  1.02642954E-02 -1.10654635E-02  1.25737169E-02 -3.81110271E-02 -3.82038367E+02
  2.50297635E-01  9.11712106E-01 -1.73798183E-02 -3.89030265E-02 -1.48696322E-01
  3.46354622E-03 -8.51075445E-02 -3.09492792E-02 -2.65439735E-01  4.14609138E-02
 -8.39563692E-02 -7.10799579E-03  3.88182991E-02 -2.27987146E-03  3.14292365E-02