mirror of https://github.com/QMCPACK/qmcpack.git
518 lines
20 KiB
Plaintext
518 lines
20 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version v0.8.9
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: aug-cc-pwCV5Z-DK
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! Description: V5ZPD All-electron Douglas-Kroll Core-Valence
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! Quintuple Zeta + Polarization
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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Fe 0
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S 28 1.00
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1.497690D+08 9.531119D-06
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2.672250D+07 2.300510D-05
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5.959000D+06 6.533733D-05
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1.593610D+06 1.539246D-04
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4.934640D+05 3.441447D-04
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1.717900D+05 7.285032D-04
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6.562090D+04 1.517001D-03
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2.696560D+04 3.152876D-03
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1.173530D+04 6.646998D-03
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5.343430D+03 1.421791D-02
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2.522500D+03 3.045407D-02
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1.226430D+03 6.326536D-02
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6.112690D+02 1.217368D-01
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3.113080D+02 2.031899D-01
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1.616240D+02 2.639911D-01
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8.537670D+01 2.217772D-01
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4.579110D+01 9.737963D-02
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2.486770D+01 4.984019D-02
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1.362020D+01 8.424513D-02
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7.481060D+00 6.965248D-02
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4.088170D+00 1.953405D-02
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2.199050D+00 1.411159D-03
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1.148150D+00 -3.351105D-05
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5.772650D-01 -6.461351D-05
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1.976350D-01 -5.426027D-07
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1.089860D-01 9.196538D-06
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5.321600D-02 8.539820D-06
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2.557100D-02 3.106496D-06
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S 28 1.00
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1.497690D+08 -4.913763D-06
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2.672250D+07 -1.186149D-05
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5.959000D+06 -3.369390D-05
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1.593610D+06 -7.940325D-05
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4.934640D+05 -1.776260D-04
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1.717900D+05 -3.763323D-04
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6.562090D+04 -7.847577D-04
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2.696560D+04 -1.634599D-03
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1.173530D+04 -3.458929D-03
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5.343430D+03 -7.445276D-03
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2.522500D+03 -1.613255D-02
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1.226430D+03 -3.424328D-02
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6.112690D+02 -6.867767D-02
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3.113080D+02 -1.241129D-01
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1.616240D+02 -1.879234D-01
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8.537670D+01 -2.035676D-01
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4.579110D+01 -8.676264D-02
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2.486770D+01 1.846239D-01
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1.362020D+01 4.648402D-01
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7.481060D+00 3.903679D-01
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4.088170D+00 1.090655D-01
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2.199050D+00 7.382610D-03
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1.148150D+00 -1.537976D-03
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5.772650D-01 -7.905751D-04
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1.976350D-01 -6.577098D-05
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1.089860D-01 8.549943D-05
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5.321600D-02 3.097134D-05
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2.557100D-02 2.023587D-05
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S 28 1.00
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1.497690D+08 1.145921D-06
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2.672250D+07 2.766402D-06
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5.959000D+06 7.859110D-06
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1.593610D+06 1.852562D-05
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4.934640D+05 4.145544D-05
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1.717900D+05 8.789446D-05
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6.562090D+04 1.834278D-04
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2.696560D+04 3.827944D-04
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1.173530D+04 8.117003D-04
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5.343430D+03 1.756160D-03
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2.522500D+03 3.832022D-03
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1.226430D+03 8.263218D-03
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6.112690D+02 1.700162D-02
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3.113080D+02 3.230925D-02
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1.616240D+02 5.300739D-02
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8.537670D+01 6.470433D-02
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4.579110D+01 2.828077D-02
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2.486770D+01 -9.137907D-02
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1.362020D+01 -2.999505D-01
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7.481060D+00 -3.644776D-01
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4.088170D+00 -1.915949D-02
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2.199050D+00 4.570656D-01
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1.148150D+00 5.657498D-01
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5.772650D-01 2.232925D-01
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1.976350D-01 1.356199D-02
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1.089860D-01 -2.894495D-03
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5.321600D-02 2.889479D-03
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2.557100D-02 1.159783D-04
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S 28 1.00
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1.497690D+08 -2.499184D-07
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2.672250D+07 -6.033367D-07
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5.959000D+06 -1.714026D-06
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1.593610D+06 -4.040379D-06
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4.934640D+05 -9.041239D-06
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1.717900D+05 -1.916995D-05
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6.562090D+04 -4.000594D-05
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2.696560D+04 -8.349108D-05
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1.173530D+04 -1.770532D-04
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5.343430D+03 -3.830627D-04
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2.522500D+03 -8.361335D-04
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1.226430D+03 -1.803028D-03
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6.112690D+02 -3.713337D-03
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3.113080D+02 -7.060540D-03
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1.616240D+02 -1.161964D-02
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8.537670D+01 -1.421996D-02
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4.579110D+01 -6.293242D-03
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2.486770D+01 2.055029D-02
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1.362020D+01 6.959376D-02
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7.481060D+00 8.869390D-02
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4.088170D+00 4.909512D-04
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2.199050D+00 -1.299238D-01
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1.148150D+00 -2.097213D-01
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5.772650D-01 -1.737261D-01
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1.976350D-01 1.060750D-01
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1.089860D-01 4.180125D-01
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5.321600D-02 4.927516D-01
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2.557100D-02 1.478611D-01
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S 28 1.00
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1.497690D+08 -5.057064D-07
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2.672250D+07 -1.220404D-06
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5.959000D+06 -3.469376D-06
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1.593610D+06 -8.167834D-06
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4.934640D+05 -1.832321D-05
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1.717900D+05 -3.866489D-05
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6.562090D+04 -8.138991D-05
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2.696560D+04 -1.674412D-04
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1.173530D+04 -3.628889D-04
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5.343430D+03 -7.617575D-04
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2.522500D+03 -1.728858D-03
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1.226430D+03 -3.554612D-03
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6.112690D+02 -7.758713D-03
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3.113080D+02 -1.373763D-02
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1.616240D+02 -2.493160D-02
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8.537670D+01 -2.593594D-02
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4.579110D+01 -1.941813D-02
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2.486770D+01 5.554122D-02
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1.362020D+01 1.214082D-01
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7.481060D+00 2.442000D-01
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4.088170D+00 -9.045983D-02
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2.199050D+00 -2.628125D-01
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1.148150D+00 -7.631501D-01
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5.772650D-01 3.326928D-01
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1.976350D-01 1.404621D+00
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1.089860D-01 -4.692165D-02
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5.321600D-02 -5.871979D-01
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2.557100D-02 -5.175077D-01
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S 28 1.00
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1.497690D+08 -8.093468D-07
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2.672250D+07 -1.952950D-06
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5.959000D+06 -5.553066D-06
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1.593610D+06 -1.306815D-05
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4.934640D+05 -2.934013D-05
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1.717900D+05 -6.181847D-05
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6.562090D+04 -1.304882D-04
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2.696560D+04 -2.672449D-04
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1.173530D+04 -5.831799D-04
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5.343430D+03 -1.212784D-03
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2.522500D+03 -2.786404D-03
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1.226430D+03 -5.647232D-03
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6.112690D+02 -1.255431D-02
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3.113080D+02 -2.178032D-02
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1.616240D+02 -4.077901D-02
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8.537670D+01 -4.054708D-02
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4.579110D+01 -3.465794D-02
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2.486770D+01 9.685341D-02
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1.362020D+01 2.002373D-01
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7.481060D+00 4.769334D-01
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4.088170D+00 -2.581863D-01
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2.199050D+00 -9.230158D-01
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1.148150D+00 -9.809175D-01
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5.772650D-01 2.397220D+00
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1.976350D-01 3.264145D-01
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1.089860D-01 -2.193316D+00
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5.321600D-02 3.872588D-01
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2.557100D-02 8.823095D-01
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S 28 1.00
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1.497690D+08 1.009555D-06
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2.672250D+07 2.438973D-06
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5.959000D+06 6.919803D-06
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1.593610D+06 1.635306D-05
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4.934640D+05 3.641348D-05
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1.717900D+05 7.794704D-05
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6.562090D+04 1.599140D-04
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2.696560D+04 3.433745D-04
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1.173530D+04 6.974589D-04
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5.343430D+03 1.602278D-03
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2.522500D+03 3.239062D-03
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1.226430D+03 7.683257D-03
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6.112690D+02 1.414236D-02
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3.113080D+02 3.109497D-02
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1.616240D+02 4.257946D-02
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8.537670D+01 7.133516D-02
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4.579110D+01 2.183397D-03
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2.486770D+01 -3.611419D-02
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1.362020D+01 -4.667594D-01
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7.481060D+00 -4.745196D-01
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4.088170D+00 3.405478D-01
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2.199050D+00 2.965055D+00
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1.148150D+00 -3.124263D+00
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5.772650D-01 -7.678803D-01
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1.976350D-01 4.549504D+00
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1.089860D-01 -3.555516D+00
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5.321600D-02 -7.601738D-01
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2.557100D-02 1.387333D+00
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S 28 1.00
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1.497690D+08 -1.171395D-06
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2.672250D+07 -2.828050D-06
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5.959000D+06 -8.033704D-06
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1.593610D+06 -1.894135D-05
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4.934640D+05 -4.237323D-05
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1.717900D+05 -8.991028D-05
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6.562090D+04 -1.874489D-04
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2.696560D+04 -3.920043D-04
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1.173530D+04 -8.294306D-04
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5.343430D+03 -1.802024D-03
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2.522500D+03 -3.921863D-03
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1.226430D+03 -8.517307D-03
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6.112690D+02 -1.752690D-02
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3.113080D+02 -3.380397D-02
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1.616240D+02 -5.606095D-02
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8.537670D+01 -7.105126D-02
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4.579110D+01 -3.324306D-02
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2.486770D+01 1.098520D-01
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1.362020D+01 4.989928D-01
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7.481060D+00 1.180867D+00
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4.088170D+00 -2.682314D+00
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2.199050D+00 -1.995422D+00
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1.148150D+00 8.024293D+00
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5.772650D-01 -7.388690D+00
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1.976350D-01 3.656810D+00
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1.089860D-01 5.149325D-01
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5.321600D-02 -3.554667D+00
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2.557100D-02 1.997451D+00
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S 1 1.00
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6.622400D+00 1.000000D+00
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S 1 1.00
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2.214000D+00 1.000000D+00
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S 1 1.00
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2.557100D-02 1.000000D+00
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S 1 1.00
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0.0122900 1.0000000
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P 20 1.00
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8.694730D+04 2.100000D-05
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2.125400D+04 6.500000D-05
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6.741140D+03 2.530000D-04
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2.557160D+03 8.630000D-04
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1.093510D+03 2.880000D-03
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5.061610D+02 8.871000D-03
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2.471390D+02 2.510200D-02
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1.254150D+02 6.332100D-02
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6.565120D+01 1.358630D-01
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3.530790D+01 2.327030D-01
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1.942600D+01 3.046360D-01
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1.084380D+01 2.687880D-01
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6.043590D+00 1.273450D-01
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3.302450D+00 2.283300D-02
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1.763890D+00 -1.141000D-03
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9.213860D-01 -2.029000D-03
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4.603730D-01 -8.150000D-04
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1.837720D-01 -5.400000D-05
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7.583300D-02 -2.000000D-06
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3.109900D-02 -1.000000D-06
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P 20 1.00
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8.694730D+04 -7.000000D-06
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2.125400D+04 -2.300000D-05
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6.741140D+03 -8.900000D-05
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2.557160D+03 -3.050000D-04
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1.093510D+03 -1.021000D-03
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5.061610D+02 -3.160000D-03
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2.471390D+02 -9.040000D-03
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1.254150D+02 -2.325300D-02
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6.565120D+01 -5.143700D-02
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3.530790D+01 -9.133900D-02
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1.942600D+01 -1.258840D-01
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1.084380D+01 -1.069500D-01
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6.043590D+00 4.101900D-02
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3.302450D+00 2.708820D-01
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1.763890D+00 4.012450D-01
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9.213860D-01 3.176300D-01
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4.603730D-01 1.157220D-01
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1.837720D-01 1.016500D-02
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7.583300D-02 -1.700000D-04
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3.109900D-02 2.000000D-04
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P 20 1.00
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8.694730D+04 1.000000D-06
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2.125400D+04 5.000000D-06
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6.741140D+03 1.800000D-05
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2.557160D+03 6.200000D-05
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1.093510D+03 2.060000D-04
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5.061610D+02 6.410000D-04
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2.471390D+02 1.823000D-03
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1.254150D+02 4.724000D-03
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6.565120D+01 1.040000D-02
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3.530790D+01 1.867000D-02
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1.942600D+01 2.558200D-02
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1.084380D+01 2.223100D-02
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6.043590D+00 -1.184000D-02
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3.302450D+00 -6.396100D-02
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1.763890D+00 -1.027460D-01
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9.213860D-01 -8.752100D-02
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4.603730D-01 1.970400D-02
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1.837720D-01 3.183820D-01
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7.583300D-02 5.417010D-01
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3.109900D-02 2.560760D-01
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P 20 1.00
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8.694730D+04 2.000000D-06
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2.125400D+04 8.000000D-06
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6.741140D+03 3.000000D-05
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2.557160D+03 1.010000D-04
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1.093510D+03 3.450000D-04
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5.061610D+02 1.044000D-03
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2.471390D+02 3.062000D-03
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1.254150D+02 7.685000D-03
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6.565120D+01 1.753200D-02
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3.530790D+01 3.016100D-02
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1.942600D+01 4.422700D-02
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1.084380D+01 3.394600D-02
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6.043590D+00 -1.352500D-02
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3.302450D+00 -1.194880D-01
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1.763890D+00 -1.621650D-01
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9.213860D-01 -1.665290D-01
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4.603730D-01 1.323570D-01
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1.837720D-01 6.424150D-01
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7.583300D-02 3.670330D-01
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3.109900D-02 1.163200D-02
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P 20 1.00
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8.694730D+04 5.000000D-06
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2.125400D+04 1.600000D-05
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6.741140D+03 6.400000D-05
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2.557160D+03 2.050000D-04
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1.093510D+03 7.420000D-04
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5.061610D+02 2.112000D-03
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2.471390D+02 6.608000D-03
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1.254150D+02 1.552500D-02
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6.565120D+01 3.812900D-02
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3.530790D+01 5.988300D-02
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1.942600D+01 1.016430D-01
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1.084380D+01 6.563800D-02
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6.043590D+00 -8.619000D-03
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3.302450D+00 -3.943080D-01
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1.763890D+00 -4.130690D-01
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9.213860D-01 8.383000D-03
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4.603730D-01 1.195480D+00
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1.837720D-01 -8.571000D-02
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7.583300D-02 -7.319400D-01
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3.109900D-02 -9.115000D-03
|
|
P 20 1.00
|
|
8.694730D+04 7.000000D-06
|
|
2.125400D+04 2.200000D-05
|
|
6.741140D+03 7.500000D-05
|
|
2.557160D+03 2.990000D-04
|
|
1.093510D+03 8.360000D-04
|
|
5.061610D+02 3.150000D-03
|
|
2.471390D+02 7.347000D-03
|
|
1.254150D+02 2.347700D-02
|
|
6.565120D+01 4.108700D-02
|
|
3.530790D+01 9.755200D-02
|
|
1.942600D+01 9.084200D-02
|
|
1.084380D+01 2.145040D-01
|
|
6.043590D+00 -2.163130D-01
|
|
3.302450D+00 -6.998590D-01
|
|
1.763890D+00 -5.724700D-01
|
|
9.213860D-01 2.128303D+00
|
|
4.603730D-01 -6.883840D-01
|
|
1.837720D-01 -1.235466D+00
|
|
7.583300D-02 1.097960D+00
|
|
3.109900D-02 2.099000D-02
|
|
P 20 1.00
|
|
8.694730D+04 9.000000D-06
|
|
2.125400D+04 2.900000D-05
|
|
6.741140D+03 1.090000D-04
|
|
2.557160D+03 3.970000D-04
|
|
1.093510D+03 1.230000D-03
|
|
5.061610D+02 4.171000D-03
|
|
2.471390D+02 1.095300D-02
|
|
1.254150D+02 3.129800D-02
|
|
6.565120D+01 6.292500D-02
|
|
3.530790D+01 1.287670D-01
|
|
1.942600D+01 1.531790D-01
|
|
1.084380D+01 3.717700D-01
|
|
6.043590D+00 -8.112890D-01
|
|
3.302450D+00 -1.554388D+00
|
|
1.763890D+00 2.844491D+00
|
|
9.213860D-01 -3.331810D-01
|
|
4.603730D-01 -2.070494D+00
|
|
1.837720D-01 2.197026D+00
|
|
7.583300D-02 -1.047747D+00
|
|
3.109900D-02 -7.557600D-02
|
|
P 1 1.00
|
|
1.001280D+01 1.000000D+00
|
|
P 1 1.00
|
|
3.186900D+00 1.000000D+00
|
|
P 1 1.00
|
|
3.109900D-02 1.000000D+00
|
|
P 1 1.00
|
|
0.0127500 1.0000000
|
|
D 12 1.00
|
|
5.184160D+02 1.600000D-04
|
|
1.528190D+02 1.455000D-03
|
|
5.858690D+01 8.031000D-03
|
|
2.545640D+01 2.971400D-02
|
|
1.178680D+01 8.223200D-02
|
|
5.718610D+00 1.721170D-01
|
|
2.824170D+00 2.605020D-01
|
|
1.379850D+00 2.998410D-01
|
|
6.561600D-01 2.711060D-01
|
|
2.996090D-01 1.810280D-01
|
|
1.293610D-01 7.104300D-02
|
|
5.115500D-02 7.823000D-03
|
|
D 12 1.00
|
|
5.184160D+02 -1.770000D-04
|
|
1.528190D+02 -1.610000D-03
|
|
5.858690D+01 -8.916000D-03
|
|
2.545640D+01 -3.317100D-02
|
|
1.178680D+01 -9.400200D-02
|
|
5.718610D+00 -1.993290D-01
|
|
2.824170D+00 -2.718150D-01
|
|
1.379850D+00 -1.664290D-01
|
|
6.561600D-01 1.583620D-01
|
|
2.996090D-01 4.350360D-01
|
|
1.293610D-01 3.719440D-01
|
|
5.115500D-02 7.954900D-02
|
|
D 12 1.00
|
|
5.184160D+02 -2.540000D-04
|
|
1.528190D+02 -2.339000D-03
|
|
5.858690D+01 -1.299300D-02
|
|
2.545640D+01 -4.910900D-02
|
|
1.178680D+01 -1.441260D-01
|
|
5.718610D+00 -3.047430D-01
|
|
2.824170D+00 -2.717250D-01
|
|
1.379850D+00 2.521590D-01
|
|
6.561600D-01 6.338040D-01
|
|
2.996090D-01 1.322800D-02
|
|
1.293610D-01 -6.003050D-01
|
|
5.115500D-02 -1.874510D-01
|
|
D 12 1.00
|
|
5.184160D+02 -3.410000D-04
|
|
1.528190D+02 -3.247000D-03
|
|
5.858690D+01 -1.768300D-02
|
|
2.545640D+01 -6.901000D-02
|
|
1.178680D+01 -2.130540D-01
|
|
5.718610D+00 -4.729490D-01
|
|
2.824170D+00 8.417800D-02
|
|
1.379850D+00 1.019310D+00
|
|
6.561600D-01 -3.538990D-01
|
|
2.996090D-01 -8.589280D-01
|
|
1.293610D-01 5.806560D-01
|
|
5.115500D-02 2.904510D-01
|
|
D 12 1.00
|
|
5.184160D+02 -4.710000D-04
|
|
1.528190D+02 -4.007000D-03
|
|
5.858690D+01 -2.411700D-02
|
|
2.545640D+01 -8.928600D-02
|
|
1.178680D+01 -3.436340D-01
|
|
5.718610D+00 -5.125270D-01
|
|
2.824170D+00 1.246333D+00
|
|
1.379850D+00 -2.830500D-02
|
|
6.561600D-01 -1.483245D+00
|
|
2.996090D-01 1.390922D+00
|
|
1.293610D-01 -1.698910D-01
|
|
5.115500D-02 -5.211150D-01
|
|
D 1 1.00
|
|
7.098200D+00 1.000000D+00
|
|
D 1 1.00
|
|
4.277200D+00 1.000000D+00
|
|
D 1 1.00
|
|
5.115500D-02 1.000000D+00
|
|
D 1 1.00
|
|
0.0202300 1.0000000
|
|
F 1 1.00
|
|
1.104710D+01 1.000000D+00
|
|
F 1 1.00
|
|
4.854100D+00 1.000000D+00
|
|
F 1 1.00
|
|
2.132900D+00 1.000000D+00
|
|
F 1 1.00
|
|
9.372000D-01 1.000000D+00
|
|
F 1 1.00
|
|
3.141000D-01 1.000000D+00
|
|
F 1 1.00
|
|
0.1052700 1.0000000
|
|
G 1 1.00
|
|
7.547500D+00 1.000000D+00
|
|
G 1 1.00
|
|
3.673700D+00 1.000000D+00
|
|
G 1 1.00
|
|
1.788100D+00 1.000000D+00
|
|
G 1 1.00
|
|
6.564000D-01 1.000000D+00
|
|
G 1 1.00
|
|
0.2409600 1.0000000
|
|
H 1 1.00
|
|
6.926300D+00 1.000000D+00
|
|
H 1 1.00
|
|
3.252700D+00 1.000000D+00
|
|
H 1 1.00
|
|
1.296400D+00 1.000000D+00
|
|
H 1 1.00
|
|
0.5166900 1.0000000
|
|
I 1 1.00
|
|
7.056900D+00 1.000000D+00
|
|
I 1 1.00
|
|
1.3776500 1.0000000
|
|
****
|