vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 01 15 
  21:05:42 
 
 
  vinyl-trimethoxy-silane break H in OCH3
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     180
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.11000000      0.77000000      0.32000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           30.00000000       0.00000000       0.00000000 
            0.00000000      20.00000000       0.00000000 
            0.00000000       0.00000000      20.00000000 
    
      12000.00000000 
    
            0.03333333       0.00000000       0.00000000 
            0.00000000       0.05000000       0.00000000 
            0.00000000       0.00000000       0.05000000 
    
   
   
           0.21490910       0.49304683       0.53506442 
           0.21724632       0.56009921       0.46994383 
           0.24014763       0.62063211       0.48238819 
           0.15585438       0.39599243       0.56850459 
           0.29596656       0.52300542       0.48508527 
           0.14082403       0.56863070       0.51539210 
           0.20221461       0.55204106       0.42082963 
           0.23366300       0.66448102       0.45136231 
           0.26204039       0.62428265       0.52650071 
           0.15615806       0.34892569       0.59585112 
           0.15151249       0.43731420       0.60357665 
           0.12837156       0.39593336       0.53279954 
           0.82126967       0.49889983       0.48524030 
           0.28868545       0.54800088       0.43797354 
           0.29070398       0.55777002       0.52633180 
           0.10461936       0.56947815       0.51218533 
           0.15124706       0.58659320       0.56436388 
           0.15486251       0.60081597       0.47665385 
           0.19929048       0.40458958       0.53187767 
           0.26551633       0.46442900       0.49321149 
           0.15711401       0.49858765       0.50591290 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
  
 
 
  
          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 
  
 
 
  
   vinyl-trimethoxy-silane break H in OCH3
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
       52
       -1
       -1
        54.00000000
        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
   
   
         2
     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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       180
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000005
           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
   
  
  
      150
       98
       98
      300
      196
      196
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.77000000      0.32000000      0.73000000
      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     12.01100000      1.00000000     16.00000000
         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
       342.85714286
         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
      180
        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  
  
 
 
        21 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    C    2
    C    2
    C    2
    C    2
    C    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    O    4
    O    4
    O    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      12H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       3O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          30.00000000       0.00000000       0.00000000 
           0.00000000      20.00000000       0.00000000 
           0.00000000       0.00000000      20.00000000 
   
     12000.00000000 
   
           0.03333333       0.00000000       0.00000000 
           0.00000000       0.05000000       0.00000000 
           0.00000000       0.00000000       0.05000000 
   
  
  
          0.21490910       0.49304683       0.53506442 
          0.21724632       0.56009921       0.46994383 
          0.24014763       0.62063211       0.48238819 
          0.15585438       0.39599243       0.56850459 
          0.29596656       0.52300542       0.48508527 
          0.14082403       0.56863070       0.51539210 
          0.20221461       0.55204106       0.42082963 
          0.23366300       0.66448102       0.45136231 
          0.26204039       0.62428265       0.52650071 
          0.15615806       0.34892569       0.59585112 
          0.15151249       0.43731420       0.60357665 
          0.12837156       0.39593336       0.53279954 
          0.82126967       0.49889983       0.48524030 
          0.28868545       0.54800088       0.43797354 
          0.29070398       0.55777002       0.52633180 
          0.10461936       0.56947815       0.51218533 
          0.15124706       0.58659320       0.56436388 
          0.15486251       0.60081597       0.47665385 
          0.19929048       0.40458958       0.53187767 
          0.26551633       0.46442900       0.49321149 
          0.15711401       0.49858765       0.50591290 
  
 
 
  
   
   
   
          0.94414687 
       4608.30871049 
      -6304.26684759 
        171.12196223 
       1690.75319013 
      -1681.43868334 
         -0.00529489 
       -262.71247217 
       2285.23504567 
        507.93975741 
        507.94505230 
        507.94152238 
   
  
  
   
   
   
        204.53643000 
        204.51417721 
        204.52901240 
   
  
  
   
   
   
        -36.09036852 
        -36.03675924 
        -36.07249876 
   
  
  
   
   
   
        -91.25800379 
        -91.26475295 
        -91.26025351 
   
  
  
   
   
   
        -93.52811034 
        -93.53392986 
        -93.53005018 
   
  
  
   
   
   
        -40.28565072 
        -40.25140887 
        -40.27423677 
   
  
  
   
   
   
        -65.92425638 
        -65.88997970 
        -65.91283082 
   
  
  
   
   
   
        -74.07817985 
        -74.08566773 
        -74.08067581 
   
  
  
   
   
   
        -86.48652870 
        -86.51799942 
        -86.49701894 
   
  
  
   
   
   
        -91.96882435 
        -92.00371642 
        -91.98045504 
   
  
  
   
   
   
        -94.91368211 
        -94.94503402 
        -94.92413275 
   
  
  
   
   
   
        -96.08228835 
        -96.10728961 
        -96.09062210 
   
  
  
   
   
   
        -99.60002794 
        -99.62347235 
        -99.60784274 
   
  
  
   
   
   
       -101.44310465 
       -101.46180131 
       -101.44933687 
   
  
  
   
   
   
       -102.36859271 
       -102.38472245 
       -102.37396929 
   
  
  
   
   
   
       -103.24547091 
       -103.25968690 
       -103.25020957 
   
  
  
   
   
   
       -103.69225478 
       -103.70689531 
       -103.69713496 
   
  
  
   
   
   
       -104.13739309 
       -104.15186333 
       -104.14221650 
   
  
  
   
   
   
       -104.49854437 
       -104.51285645 
       -104.50331506 
   
  
  
   
   
   
       -104.67107837 
       -104.68565419 
       -104.67593697 
   
  
  
   
   
   
       -104.74801000 
       -104.76248460 
       -104.75283487 
   
  
  
   
   
   
       -104.78244841 
       -104.79673489 
       -104.78721057 
   
  
  
   
   
   
       -104.80810630 
       -104.82233812 
       -104.81285024 
   
  
  
   
   
   
       -104.81297077 
       -104.82728614 
       -104.81774256 
   
  
  
   
   
   
       -104.81034734 
       -104.82474213 
       -104.81514560 
   
  
  
   
   
   
       -104.81616719 
       -104.83052321 
       -104.82095253 
   
  
  
   
   
   
       -104.82495644 
       -104.83933544 
       -104.82974944 
   
  
  
   
   
   
       -104.83516434 
       -104.84955762 
       -104.83996210 
   
  
  
   
   
   
       -104.84282401 
       -104.85719563 
       -104.84761455 
   
  
  
   
   
   
       -104.84974821 
       -104.86410559 
       -104.85453401 
   
  
  
   
   
   
       -104.85426978 
       -104.86863250 
       -104.85905736 
   
  
  
   
   
   
       -104.85633890 
       -104.87070367 
       -104.86112716 
   
  
  
   
   
   
       -104.85728724 
       -104.87165101 
       -104.86207517 
   
  
  
   
   
   
       -104.85789022 
       -104.87225164 
       -104.86267736 
   
  
  
   
   
   
       -104.85805170 
       -104.87241222 
       -104.86283854 
   
  
  
   
   
   
       -104.85817113 
       -104.87253148 
       -104.86295792 
   
  
  
   
   
   
       -104.85824966 
       -104.87261031 
       -104.86303654 
   
  
  
   
   
   
       -104.85827015 
       -104.87263102 
       -104.86305711 
   
  
  
   
   
   
       -104.85828096 
       -104.87264185 
       -104.86306793 
   
  
  
   
   
   
       -104.85829500 
       -104.87265582 
       -104.86308194 
   
  
  
   
   
   
          0.94414687 
       4608.30871049 
      -6528.02779095 
        176.54148515 
       3850.17495565 
      -3841.84618482 
          0.01436085 
       -656.20302653 
       2285.23504567 
       -104.85829762 
       -104.87265847 
       -104.86308457 
   
  
  
   
    
           30.00000000       0.00000000       0.00000000 
            0.00000000      20.00000000       0.00000000 
            0.00000000       0.00000000      20.00000000 
    
      12000.00000000 
    
            0.03333333       0.00000000       0.00000000 
            0.00000000       0.05000000       0.00000000 
            0.00000000       0.00000000       0.05000000 
    
   
   
           0.21490910       0.49304683       0.53506442 
           0.21724632       0.56009921       0.46994383 
           0.24014763       0.62063211       0.48238819 
           0.15585438       0.39599243       0.56850459 
           0.29596656       0.52300542       0.48508527 
           0.14082403       0.56863070       0.51539210 
           0.20221461       0.55204106       0.42082963 
           0.23366300       0.66448102       0.45136231 
           0.26204039       0.62428265       0.52650071 
           0.15615806       0.34892569       0.59585112 
           0.15151249       0.43731420       0.60357665 
           0.12837156       0.39593336       0.53279954 
           0.82126967       0.49889983       0.48524030 
           0.28868545       0.54800088       0.43797354 
           0.29070398       0.55777002       0.52633180 
           0.10461936       0.56947815       0.51218533 
           0.15124706       0.58659320       0.56436388 
           0.15486251       0.60081597       0.47665385 
           0.19929048       0.40458958       0.53187767 
           0.26551633       0.46442900       0.49321149 
           0.15711401       0.49858765       0.50591290 
   
  
  
         -1.41028926      -4.39489998      -3.36657201 
          2.26134078       3.67892607       0.29622531 
         -1.93607243      -1.82312433      -0.16409823 
          1.29185977      -0.21360212      -0.69644515 
         -3.15271566      -3.15058320       0.80272141 
         -0.40611830      -1.22423810      -0.19145458 
         -0.34473983       0.01040789       0.18404504 
          0.61343809      -0.01100308      -0.34820192 
         -0.85052382       0.77822197      -0.09798481 
          0.32416051      -0.40897546       0.13088637 
         -0.30500555      -0.09018235       0.21224373 
         -0.12888542      -0.01512267      -0.10657124 
         -0.00179783      -0.00003821       0.00032605 
          1.27667561      -0.40969881      -0.93182972 
          1.29071604      -0.39202916       0.61813200 
         -0.41693327      -0.19872844       0.03284585 
         -0.01615807       0.33593370       0.27311012 
         -0.40932449       0.25459238      -0.01371313 
         -0.31680664       1.19094997       2.18471495 
          2.63455041       3.03138816       0.13816897 
          0.00262937       3.05180581       1.04345098 
  
  
         -0.26144979      -0.94682190      -0.15270594 
         -0.94682190      -0.86196232      -0.48744765 
         -0.15270594      -0.48744765      -0.42999389 
  
  
      -104.85829762 
      -104.87265847 
      -104.86308457 
  
  
 
 
  
   
   
   
          0.94414687 
       4791.82338292 
      -6647.72929340 
        179.22908240 
       3850.17447290 
      -3841.84570185 
          0.00591878 
       -717.36371336 
       2285.23504567 
        -99.52665907 
        -99.53257785 
        -99.52863200 
   
  
  
   
   
   
       -101.48713683 
       -101.49322392 
       -101.48916586 
   
  
  
   
   
   
       -101.42799572 
       -101.44726681 
       -101.43441942 
   
  
  
   
   
   
       -101.39024452 
       -101.41358384 
       -101.39802430 
   
  
  
   
   
   
       -101.57386049 
       -101.60404896 
       -101.58392331 
   
  
  
   
   
   
       -101.64914380 
       -101.67496459 
       -101.65775073 
   
  
  
   
   
   
       -101.67825568 
       -101.69954273 
       -101.68535136 
   
  
  
   
   
   
       -101.70948023 
       -101.73667338 
       -101.71854461 
   
  
  
   
   
   
       -101.73074474 
       -101.75694287 
       -101.73947745 
   
  
  
   
   
   
       -101.75090756 
       -101.77558778 
       -101.75913430 
   
  
  
   
   
   
       -101.75925464 
       -101.78427116 
       -101.76759348 
   
  
  
   
   
   
       -101.76760102 
       -101.79270771 
       -101.77596992 
   
  
  
   
   
   
       -101.77622454 
       -101.80117412 
       -101.78454107 
   
  
  
   
   
   
       -101.78047823 
       -101.80525393 
       -101.78873680 
   
  
  
   
   
   
       -101.78360301 
       -101.80831569 
       -101.79184057 
   
  
  
   
   
   
       -101.78525048 
       -101.80994218 
       -101.79348105 
   
  
  
   
   
   
       -101.78637045 
       -101.81104959 
       -101.79459683 
   
  
  
   
   
   
       -101.78704665 
       -101.81170692 
       -101.79526674 
   
  
  
   
   
   
       -101.78739473 
       -101.81206410 
       -101.79561785 
   
  
  
   
   
   
       -101.78761444 
       -101.81229619 
       -101.79584169 
   
  
  
   
   
   
       -101.78771909 
       -101.81240161 
       -101.79594660 
   
  
  
   
   
   
       -101.78775817 
       -101.81243621 
       -101.79598418 
   
  
  
   
   
   
       -101.78779603 
       -101.81247385 
       -101.79602197 
   
  
  
   
   
   
       -101.78781666 
       -101.81249502 
       -101.79604278 
   
  
  
   
   
   
          0.94414687 
       4791.82338292 
      -6675.08497909 
        180.45398242 
       5066.38607184 
      -5058.98874011 
          0.02467866 
       -692.58141088 
       2285.23504567 
       -101.78782170 
       -101.81250036 
       -101.79604792 
   
  
  
   
    
           30.00000000       0.00000000       0.00000000 
            0.00000000      20.00000000       0.00000000 
            0.00000000       0.00000000      20.00000000 
    
      12000.00000000 
    
            0.03333333       0.00000000       0.00000000 
            0.00000000       0.05000000       0.00000000 
            0.00000000       0.00000000       0.05000000 
    
   
   
           0.21264123       0.48244575       0.52694380 
           0.22088276       0.56897327       0.47065836 
           0.23703425       0.61623449       0.48199236 
           0.15793180       0.39547719       0.56682467 
           0.29089671       0.51540580       0.48702154 
           0.14017096       0.56567768       0.51493029 
           0.20166024       0.55206617       0.42127357 
           0.23464946       0.66445448       0.45052240 
           0.26067267       0.62615982       0.52626436 
           0.15667934       0.34793919       0.59616684 
           0.15102201       0.43709667       0.60408861 
           0.12816430       0.39589688       0.53254248 
           0.82126678       0.49889974       0.48524109 
           0.29073846       0.54701263       0.43572584 
           0.29277957       0.55682439       0.52782282 
           0.10394889       0.56899879       0.51226456 
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