vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  18:46:15 
 
 
  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 
    
   
   
           0.35666608       0.47039776       0.47945509 
           0.42001787       0.51477093       0.52724439 
           0.33580731       0.36710258       0.51059867 
           0.56629655       0.48881765       0.51781565 
           0.27942407       0.54187463       0.50518463 
           0.36666231       0.31965282       0.58166086 
           0.36544878       0.46253265       0.35328091 
           0.53319987       0.43452782       0.54120638 
           0.55856329       0.48688462       0.44347805 
           0.62622553       0.48452606       0.54948438 
           0.23668427       0.50924543       0.47289866 
           0.27149984       0.54536274       0.57743289 
           0.28698201       0.60905482       0.47810233 
           0.37428562       0.24996069       0.56086835 
           0.41478421       0.34982793       0.60055127 
           0.33352158       0.31951553       0.64056370 
           0.37206746       0.52994089       0.32629399 
           0.40943151       0.42193328       0.33737786 
           0.32063166       0.43140869       0.32461915 
           0.54059991       0.55091267       0.53636713 
   
  
  
           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 
   
  
  
          0.35666608       0.47039776       0.47945509 
          0.42001787       0.51477093       0.52724439 
          0.33580731       0.36710258       0.51059867 
          0.56629655       0.48881765       0.51781565 
          0.27942407       0.54187463       0.50518463 
          0.36666231       0.31965282       0.58166086 
          0.36544878       0.46253265       0.35328091 
          0.53319987       0.43452782       0.54120638 
          0.55856329       0.48688462       0.44347805 
          0.62622553       0.48452606       0.54948438 
          0.23668427       0.50924543       0.47289866 
          0.27149984       0.54536274       0.57743289 
          0.28698201       0.60905482       0.47810233 
          0.37428562       0.24996069       0.56086835 
          0.41478421       0.34982793       0.60055127 
          0.33352158       0.31951553       0.64056370 
          0.37206746       0.52994089       0.32629399 
          0.40943151       0.42193328       0.33737786 
          0.32063166       0.43140869       0.32461915 
          0.54059991       0.55091267       0.53636713 
  
  
     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 
  
 
 
  
       0.56    0.58
       1.52    1.54
   
          1.68550828 
       2388.16082840 
      -3624.87429347 
        127.20536394 
       1243.05329558 
      -1231.45038952 
         -0.00928350 
       -252.07332299 
       1718.32325843 
        370.02096515 
        370.03024866 
        370.02405965 
   
  
  
       0.69    0.69
       0.69    0.69
   
         83.18790350 
         83.22356252 
         83.19978984 
   
  
  
       0.62    0.62
       0.62    0.62
   
        -89.85152618 
        -89.79521312 
        -89.83275516 
   
  
  
       0.58    0.58
       0.58    0.58
   
       -113.86136437 
       -113.81148766 
       -113.84473880 
   
  
  
       0.64    0.64
       0.80    0.81
   
       -114.51152689 
       -114.45976831 
       -114.49427403 
   
  
  
       0.52    0.53
       1.62    1.62
   
       -104.79984297 
       -104.76886528 
       -104.78951708 
   
  
  
       0.45    0.46
       1.56    1.57
   
       -103.69750387 
       -103.64108491 
       -103.67869755 
   
  
  
       0.39    0.39
       1.46    1.47
   
       -102.70832695 
       -102.67608428 
       -102.69757940 
   
  
  
       0.36    0.37
       1.40    1.40
   
       -102.38431876 
       -102.32472981 
       -102.36445578 
   
  
  
       0.40    0.40
       1.43    1.43
   
       -102.34499368 
       -102.31209049 
       -102.33402595 
   
  
  
       0.30    0.30
       1.31    1.32
   
       -102.31261125 
       -102.27008618 
       -102.29843623 
   
  
  
       0.28    0.28
       1.38    1.39
   
       -102.30198029 
       -102.26942132 
       -102.29112730 
   
  
  
       0.30    0.31
       1.33    1.34
   
       -102.28860229 
       -102.24872098 
       -102.27530852 
   
  
  
       0.30    0.31
       1.35    1.36
   
       -102.28997500 
       -102.23464272 
       -102.27153090 
   
  
  
       0.37    0.38
       1.44    1.46
   
       -102.29213074 
       -102.24939553 
       -102.27788567 
   
  
  
       0.37    0.39
       1.45    1.46
   
       -102.29253199 
       -102.25597003 
       -102.28034467 
   
  
  
       0.36    0.37
       1.43    1.44
   
       -102.29705289 
       -102.25826554 
       -102.28412378 
   
  
  
       0.32    0.33
       1.41    1.42
   
       -102.30308787 
       -102.25626913 
       -102.28748162 
   
  
  
       0.33    0.33
       1.47    1.47
   
       -102.30710167 
       -102.26259696 
       -102.29226677 
   
  
  
       0.35    0.36
       1.46    1.48
   
       -102.30938914 
       -102.26514663 
       -102.29464164 
   
  
  
       0.44    0.45
       1.48    1.49
   
       -102.32164789 
       -102.27840455 
       -102.30723345 
   
  
  
       0.39    0.39
       1.46    1.47
   
       -511.83173262 
       -511.78851983 
       -511.81732836 
   
  
  
       0.45    0.46
       1.52    1.53
   
       -101.36899350 
       -101.32614102 
       -101.35470934 
   
  
  
       0.44    0.45
       1.65    1.66
   
       -102.29943358 
       -102.25815972 
       -102.28567563 
   
  
  
       0.43    0.44
       1.54    1.55
   
       -102.35179637 
       -102.30973446 
       -102.33777574 
   
  
  
       0.30    0.30
       1.32    1.32
   
       -102.35403107 
       -102.30910074 
       -102.33905429 
   
  
  
       0.42    0.43
       1.56    1.57
   
       -102.40684019 
       -102.36288157 
       -102.39218732 
   
  
  
       0.38    0.38
       1.27    1.27
   
       -102.40658680 
       -102.36143028 
       -102.39153463 
   
  
  
       0.26    0.27
       1.04    1.05
   
      -8569.88902114 
      -8569.87769919 
      -8569.88524716 
   
  
  
       0.26    0.27
       1.15    1.16
   
     -20599.06445175 
     -20599.01623498 
     -20599.04837949 
   
  
  
       0.22    0.23
       0.86    0.87
   
     -16135.40084061 
     -16135.36402352 
     -16135.38856825 
   
  
  
       0.20    0.20
       0.79    0.80
   
    -100596.81627034 
    -100596.75985138 
    -100596.79746402