vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  23:00:10 
 
 
  191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack  (TSS)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.80441283       0.63839906       0.85110053 
           0.26517606       0.48319957       0.94803452 
           0.83827612       0.49034053       0.67417417 
           0.22225633       0.04157425       0.54463942 
           0.37909353       0.67580427       0.54914887 
           0.90850596       0.92212703       0.87047633 
           0.23942962       0.07039803       0.60973448 
           0.67449274       0.86038617       0.84646855 
           0.23422657       0.23143571       0.15347395 
           0.79046588       0.82088415       0.41707738 
           0.88985870       0.84717182       0.80430615 
           0.47561200       0.42062106       0.49057708 
           0.49469742       0.95337949       0.29876168 
           0.46254562       0.90886526       0.30327805 
           0.79511070       0.49523766       0.61371486 
           0.72237974       0.60157961       0.89348334 
           0.20311149       0.91539739       0.81867520 
           0.83190834       0.79902721       0.39747992 
           0.21133037       0.87849745       0.20453785 
           0.98556104       0.89045449       0.83409538 
           0.18884704       0.38435980       0.54474990 
           0.11330501       0.16420240       0.92797778 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   191-->195: H radical away from DMDMOS, D
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       42
       -1
       -1
        57.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000006
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       98
       80
       80
      196
      160
      160
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
       122.72727273
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       95
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    O    2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      13H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.80441283       0.63839906       0.85110053 
          0.26517606       0.48319957       0.94803452 
          0.83827612       0.49034053       0.67417417 
          0.22225633       0.04157425       0.54463942 
          0.37909353       0.67580427       0.54914887 
          0.90850596       0.92212703       0.87047633 
          0.23942962       0.07039803       0.60973448 
          0.67449274       0.86038617       0.84646855 
          0.23422657       0.23143571       0.15347395 
          0.79046588       0.82088415       0.41707738 
          0.88985870       0.84717182       0.80430615 
          0.47561200       0.42062106       0.49057708 
          0.49469742       0.95337949       0.29876168 
          0.46254562       0.90886526       0.30327805 
          0.79511070       0.49523766       0.61371486 
          0.72237974       0.60157961       0.89348334 
          0.20311149       0.91539739       0.81867520 
          0.83190834       0.79902721       0.39747992 
          0.21133037       0.87849745       0.20453785 
          0.98556104       0.89045449       0.83409538 
          0.18884704       0.38435980       0.54474990 
          0.11330501       0.16420240       0.92797778 
  
 
 
  
       0.53    0.53
       2.26    2.27
   
          2.72167375 
       -126.12832661 
      -1988.36003091 
        165.74889596 
       1936.15224937 
      -1928.14668463 
          0.01817327 
       -278.32054840 
       2582.84965050 
        366.53505230 
        366.51687903 
        366.52899454 
   
  
  
       0.59    0.59
       0.59    0.59
   
        100.81010065 
        100.81388598 
        100.81136242 
   
  
  
       0.51    0.51
       0.51    0.51
   
        -39.49406394 
        -39.33380674 
        -39.44064487 
   
  
  
       0.42    0.42
       0.42    0.42
   
        -68.97908157 
        -68.71509285 
        -68.89108533 
   
  
  
       0.40    0.40
       0.60    0.60
   
        -69.94531604 
        -69.68069255 
        -69.85710821 
   
  
  
       0.38    0.39
       2.36    2.37
   
       -137.23763364 
       -137.09001670 
       -137.18842799 
   
  
  
       0.35    0.35
       2.23    2.23
   
        -54.46458386 
        -53.93549117 
        -54.28821963 
   
  
  
       0.36    0.36
       2.03    2.04
   
        -53.14063059 
        -52.94380165 
        -53.07502094 
   
  
  
       0.37    0.37
       1.97    1.98
   
        -56.53211417 
        -56.47695929 
        -56.51372921 
   
  
  
       0.34    0.34
       2.15    2.15
   
        -53.59012493 
        -53.38234388 
        -53.52086458 
   
  
  
       0.35    0.35
       2.28    2.28
   
        -56.38115184 
        -56.33363774 
        -56.36531381 
   
  
  
       0.40    0.40
       2.27    2.27
   
        -52.30750189 
        -52.31655527 
        -52.31051968 
   
  
  
       0.40    0.40
       2.24    2.25
   
        -50.88739201 
        -50.41875121 
        -50.73117841 
   
  
  
       0.44    0.44
       2.27    2.27
   
        -54.93454756 
        -54.93111854 
        -54.93340455 
   
  
  
       0.50    0.50
       2.44    2.44
   
        -56.37866316 
        -56.32263134 
        -56.35998588 
   
  
  
       0.39    0.39
       2.40    2.40
   
        -53.38781047 
        -53.50294822 
        -53.42618972 
   
  
  
       0.35    0.36
       2.35    2.35
   
        -52.20979181 
        -52.03603377 
        -52.15187247 
   
  
  
       0.34    0.35
       2.34    2.35
   
        -51.67398431 
        -51.49084629 
        -51.61293830 
   
  
  
       0.34    0.34
       2.35    2.35
   
        -51.52299892 
        -51.33598445 
        -51.46066077 
   
  
  
       0.32    0.33
       2.26    2.27
   
        -51.09857850 
        -50.79974452 
        -50.99896717 
   
  
  
       0.33    0.34
       2.21    2.22
   
        -51.38039468 
        -51.16879428 
        -51.30986122 
   
  
  
       0.30    0.30
       2.03    2.04
   
        -50.59396138 
        -50.32367743 
        -50.50386673 
   
  
  
       0.23    0.23
       2.10    2.10
   
        -50.25421081 
        -50.03189199 
        -50.18010454 
   
  
  
       0.26    0.27
       2.36    2.37
   
        -50.09413977 
        -49.34786830 
        -49.84538261 
   
  
  
       0.31    0.31
       2.31    2.32
   
        -50.82626950 
        -50.79249590 
        -50.81501163 
   
  
  
       0.35    0.35
       2.40    2.41
   
        -50.75616826 
        -50.61542396 
        -50.70925349 
   
  
  
       0.40    0.41
       2.53    2.54
   
        -50.60319282 
        -50.14700387 
        -50.45112983 
   
  
  
       0.30    0.31
       2.39    2.40
   
        -50.47829149 
        -49.96155043 
        -50.30604447 
   
  
  
       0.27    0.28
       2.33    2.34
   
        -50.23172219 
        -49.87232596 
        -50.11192345 
   
  
  
       0.31    0.31
       2.18    2.18
   
        -49.97799023 
        -49.32123501 
        -49.75907182 
   
  
  
       0.31    0.31
       2.00    2.00
   
        -49.99456239 
        -49.47967740 
        -49.82293406