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Songmeiyu

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[求助] casscf方法的输出文件怎么查看双自由基性质百分比

casscf方法的输出文件怎么查看双自由基性质百分比

Final one electron symbolic density matrix:
            1          2          3          4          5
   1  0.195115D+01
   2 -0.721831D-06  0.194867D+01
   3 -0.118928D-06  0.155561D-06  0.199999D+01
   4  0.287464D-07 -0.386392D-07  0.940552D-06  0.199999D+01
   5 -0.447392D-05  0.531975D-05  0.530122D-08  0.678241D-07  0.998529D+00
   6 -0.414959D-05  0.331819D-05  0.186207D-07  0.622325D-07 -0.255300D-07
   7 -0.320098D-04  0.420093D-04 -0.239148D-06  0.124359D-06  0.384060D-05
   8  0.117446D-04 -0.937020D-05  0.161939D-06 -0.392226D-07 -0.558411D-06
   9 -0.556483D-05  0.825722D-05  0.304404D-06 -0.887208D-07  0.664229D-05
   10  0.162947D-05 -0.432317D-05 -0.185788D-06  0.468405D-07 -0.389260D-05
            6          7          8          9          10
   6  0.100156D+01
   7  0.343653D-05  0.111953D-01
   8 -0.875181D-06  0.231230D-03  0.107742D-01
   9  0.640163D-05  0.129890D-04 -0.410159D-05  0.390104D-01
   10 -0.200275D-05 -0.733929D-05  0.857542D-06 -0.523003D-03  0.391326D-01
MCSCF converged.
请问这个的输出文件中双自由基性质百分比是多少，正常的话应该接近百分之九十多？？？着急啊，请各位虫友帮忙看一下

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