vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  22:31:08 
 
 
  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 
    
   
   
           0.39254190       0.48215987       0.46893410 
           0.45346795       0.54561407       0.51538034 
           0.36400591       0.38603055       0.50245407 
           0.52187963       0.48296542       0.55487755 
           0.32323057       0.54562972       0.50428031 
           0.35157872       0.32344821       0.57449063 
           0.37924726       0.47210743       0.34976533 
           0.48356330       0.36411510       0.56874476 
           0.53891429       0.44068977       0.50058799 
           0.63186103       0.47991029       0.55072527 
           0.28120703       0.51428150       0.47527982 
           0.32653347       0.55068957       0.57567339 
           0.32974411       0.61301244       0.48378161 
           0.36668290       0.25052140       0.57420334 
           0.39151954       0.35252515       0.60546687 
           0.32132137       0.33587072       0.63620367 
           0.36365900       0.53389704       0.32009365 
           0.40628918       0.45610294       0.29015541 
           0.33823632       0.44471695       0.31171181 
           0.56701278       0.52218038       0.58575562 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
  
 
 
  
          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
       34
       -1
       -1
        45.00000000
        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
     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
           0.00000007
           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
  
  
        2
        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
       135.00000000
         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  
  
 
 
        20 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    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                  
       2O      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 
   
  
  
          0.39254190       0.48215987       0.46893410 
          0.45346795       0.54561407       0.51538034 
          0.36400591       0.38603055       0.50245407 
          0.52187963       0.48296542       0.55487755 
          0.32323057       0.54562972       0.50428031 
          0.35157872       0.32344821       0.57449063 
          0.37924726       0.47210743       0.34976533 
          0.48356330       0.36411510       0.56874476 
          0.53891429       0.44068977       0.50058799 
          0.63186103       0.47991029       0.55072527 
          0.28120703       0.51428150       0.47527982 
          0.32653347       0.55068957       0.57567339 
          0.32974411       0.61301244       0.48378161 
          0.36668290       0.25052140       0.57420334 
          0.39151954       0.35252515       0.60546687 
          0.32132137       0.33587072       0.63620367 
          0.36365900       0.53389704       0.32009365 
          0.40628918       0.45610294       0.29015541 
          0.33823632       0.44471695       0.31171181 
          0.56701278       0.52218038       0.58575562 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       0.19    0.21
       0.65    0.67
   
          1.68550828 
       2617.10754047 
      -3851.42339064 
        127.67945700 
       1243.05329558 
      -1231.45038952 
          0.02501839 
       -255.90854039 
       1718.32325843 
        369.09175761 
        369.06673921 
        369.08341814 
   
  
  
       0.19    0.19
       0.19    0.19
   
         93.83145564 
         93.87331171 
         93.84540766 
   
  
  
       0.17    0.17
       0.17    0.17
   
        -77.61966599 
        -77.56324703 
        -77.60085967 
   
  
  
       0.16    0.17
       0.17    0.17
   
       -104.58837145 
       -104.53195249 
       -104.56956513 
   
  
  
       0.17    0.17
       0.22    0.22
   
       -105.35448538 
       -105.29806642 
       -105.33567906 
   
  
  
       0.16    0.16
       0.63    0.63
   
        -94.47326508 
        -94.41684613 
        -94.45445877 
   
  
  
       0.17    0.17
       0.63    0.63
   
        -93.04211149 
        -92.98570120 
        -93.02330806 
   
  
  
       0.16    0.16
       0.62    0.62
   
        -92.66999120 
        -92.61365087 
        -92.65121109 
   
  
  
       0.17    0.17
       0.65    0.65
   
        -92.56406971 
        -92.50836554 
        -92.54550165 
   
  
  
       0.15    0.15
       0.63    0.63
   
        -92.54597865 
        -92.48989842 
        -92.52728524 
   
  
  
       0.17    0.17
       0.66    0.66
   
        -92.53626509 
        -92.48073526 
        -92.51775515 
   
  
  
       0.15    0.15
       0.64    0.65
   
        -92.53243276 
        -92.47653622 
        -92.51380058 
   
  
  
       0.15    0.16
       0.64    0.65
   
        -92.53088351 
        -92.47512577 
        -92.51229759 
   
  
  
       0.15    0.15
       0.64    0.64
   
        -92.53389816 
        -92.47834318 
        -92.51537984 
   
  
  
       0.15    0.16
       0.64    0.65
   
        -92.53839422 
        -92.48278155 
        -92.51985666 
   
  
  
       0.16    0.16
       0.64    0.64
   
        -92.54377930 
        -92.48808630 
        -92.52521497 
   
  
  
       0.16    0.16
       0.64    0.65
   
        -92.54733021 
        -92.49166410 
        -92.52877484 
   
  
  
       0.16    0.16
       0.64    0.64
   
        -92.55009275 
        -92.49445842 
        -92.53154797 
   
  
  
       0.16    0.16
       0.63    0.63
   
        -92.55110791 
        -92.49544621 
        -92.53255401 
   
  
  
       0.15    0.15
       0.64    0.64
   
        -92.55164108 
        -92.49598221 
        -92.53308812 
   
  
  
       0.14    0.15
       0.62    0.62
   
        -92.55185589 
        -92.49619848 
        -92.53330342 
   
  
  
       0.15    0.15
       0.62    0.63
   
        -92.55199604 
        -92.49633999 
        -92.53344402 
   
  
  
       0.14    0.14
       0.62    0.62
   
        -92.55205709 
        -92.49640262 
        -92.53350560 
   
  
  
       0.13    0.13
       0.61    0.62
   
        -92.55207566 
        -92.49641986 
        -92.53352373 
   
  
  
       0.14    0.14
       0.62    0.62
   
        -92.55224768 
        -92.49659168 
        -92.53369568 
   
  
  
       0.16    0.17
       0.65    0.65
   
        -92.55274001 
        -92.49708418 
        -92.53418806 
   
  
  
       0.13    0.13
       0.61    0.62
   
        -92.55273493 
        -92.49707909 
        -92.53418298 
   
  
  
       0.16    0.16
       0.66    0.66
   
       -124.64616252 
       -124.57686127 
       -124.62306210 
   
  
  
       0.16    0.16
       0.65    0.65
   
        -92.24907934 
        -92.19340550 
        -92.23052139 
   
  
  
       0.14    0.14
       0.63    0.63
   
        -92.54135699 
        -92.48541304 
        -92.52270901 
   
  
  
       0.16    0.16
       0.67    0.67
   
        -92.55210158 
        -92.49648178 
        -92.53356165 
   
  
  
       0.16    0.16
       0.67    0.67
   
        -92.55268330 
        -92.49709499 
        -92.53415386 
   
  
  
       0.21    0.21
       0.72    0.73
   
        -92.55396356 
        -92.49834003 
        -92.53542238 
   
  
  
       0.16    0.16
       0.68    0.68
   
        -92.55392414 
        -92.49829178 
        -92.53538002 
   
  
  
       0.21    0.21
       0.73    0.73
   
        -92.55477901 
        -92.49913243 
        -92.53623015 
   
  
  
       0.16    0.16
       0.68    0.69
   
        -92.55478598 
        -92.49914045 
        -92.53623747 
   
  
  
       0.18    0.18
       0.71    0.71
   
        -92.55533709 
        -92.49969287 
        -92.53678902 
   
  
  
       0.16    0.16
       0.68    0.68
   
        -92.55533295 
        -92.49968825 
        -92.53678472 
   
  
  
       0.15    0.15
       0.68    0.68
   
        -92.55570879 
        -92.50006167 
        -92.53715975 
   
  
  
       0.15    0.15
       0.67    0.67
   
        -92.55570511 
        -92.50005766 
        -92.53715596 
   
  
  
       0.15    0.15
       0.66    0.67
   
        -92.55671030 
        -92.50106145 
        -92.53816068 
   
  
  
       0.15    0.15
       0.67    0.67
   
        -92.55670133 
        -92.50105197 
        -92.53815154 
   
  
  
       0.21    0.21
       0.74    0.74
   
       -472.94900807 
       -472.87952222 
       -472.92584612 
   
  
  
       0.15    0.16
       0.67    0.67
   
        -92.45285334 
        -92.39720425 
        -92.43430364 
   
  
  
       0.15    0.15
       0.67    0.68
   
        -92.55170256 
        -92.49593520 
        -92.53311344 
   
  
  
       0.15    0.15
       0.69    0.69
   
        -92.55912927 
        -92.50345851 
        -92.54057235 
   
  
  
       0.18    0.19
       0.74    0.75
   
        -92.56980645 
        -92.51413983 
        -92.55125091 
   
  
  
       0.18    0.18
       0.74    0.74
   
        -92.57085340 
        -92.51519023 
        -92.55229901 
   
  
  
       0.21    0.21
       0.77    0.77
   
     -86245.98489492 
     -86245.94950633 
     -86245.97309872 
   
  
  
       0.18    0.18
       0.70    0.70
   
    -102489.94288737 
    -102489.88646841 
    -102489.92408105 
   
  
  
       0.18    0.18
       0.66    0.66
   
      -2064.16096520 
      -2064.10454661 
      -2064.14215901 
   
  
  
       0.21    0.21
       0.68    0.68
   
     -34047.98596333 
     -34047.92954437 
     -34047.96715701 
   
  
  
       0.19    0.19
       0.78    0.78
   
    -164352.74823775 
    -164352.69181879 
    -164352.72943143