vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 07 05 
  18:45:51 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.45000000      0.73000000      1.11000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
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       4740.99950739 
    
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           0.40834039       0.76056152       0.27410324 
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           0.70489397       0.58638766       0.80652082 
   
  
  
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         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
     1098
       -1
       -1
      1829.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
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      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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           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
   
  
  
       70
       70
      126
      140
      140
      252
    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
         1.45000000      0.73000000      1.11000000      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  
        47.88000000     16.00000000     28.08500000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        11.28809407
         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
       60
        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  
  
 
 
       252 
         5 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    Si   3
    C    4
    C    4
    C    4
    C    4
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
    H    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
     154O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      21H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          13.83534000       0.00000000       0.00000000 
           0.00000000      13.83534000       0.00000000 
           0.00000000       0.00000000      24.76796000 
   
      4740.99950739 
   
           0.07227867       0.00000000       0.00000000 
           0.00000000       0.07227867       0.00000000 
           0.00000000       0.00000000       0.04037474 
   
  
  
          0.99758178       0.16284606       0.58291472 
          0.16904039       0.33319485       0.27410324 
          0.00476232       0.16729868       0.45802311 
          0.16904039       0.33319485       0.39288533 
          0.00237372       0.16652818       0.33349429 
          0.17084483       0.33634729       0.51323345 
          0.00237372       0.16652818       0.21471220 
          0.16059384       0.32015831       0.63237802 
          0.00295898       0.50134641       0.58429378 
          0.16904039       0.66652818       0.27410324 
          0.00406823       0.50269420       0.45866669 
          0.16904039       0.66652818       0.39288533 
          0.00237372       0.49986152       0.33349429 
          0.17378186       0.67269400       0.51296152 
          0.00237372       0.49986152       0.21471220 
          0.15995776       0.66252348       0.63130346 
          0.00211114       0.83748205       0.58529275 
          0.16904039       0.99986152       0.27410324 
          0.00053057       0.83189738       0.45894472 
          0.16904039       0.99986152       0.39288533 
          0.00237372       0.83319485       0.33349429 
          0.17079043       0.00110220       0.51176525 
          0.00237372       0.83319485       0.21471220 
          0.16037755       0.99636645       0.63236438 
          0.33347037       0.16201107       0.58645124 
          0.50237372       0.33319485       0.27410324 
          0.33701684       0.16886849       0.45971335 
          0.50237372       0.33319485       0.39288533 
          0.33570705       0.16652818       0.33349429 
          0.50550370       0.33654948       0.51348879 
          0.33570705       0.16652818       0.21471220 
          0.49041186       0.32549449       0.63286034 
          0.33157100       0.49854133       0.58686442 
          0.50237372       0.66652818       0.27410324 
          0.33649978       0.50124954       0.45978871 
          0.50237372       0.66652818       0.39288533 
          0.33570705       0.49986152       0.33349429 
          0.50401160       0.66779417       0.51337301 
          0.33570705       0.49986152       0.21471220 
          0.48871042       0.65749148       0.63611868 
          0.33722955       0.83697108       0.58339168 
          0.50237372       0.99986152       0.27410324 
          0.33744167       0.83402057       0.45806888 
          0.50237372       0.99986152       0.39288533 
          0.33570705       0.83319485       0.33349429 
          0.50081660       0.99828879       0.51386999 
          0.33570705       0.83319485       0.21471220 
          0.51202821       0.01149439       0.63294926 
          0.67402112       0.17218609       0.58458520 
          0.83570705       0.33319485       0.27410324 
          0.66694680       0.16493220       0.45873664 
          0.83570705       0.33319485       0.39288533 
          0.66904039       0.16652818       0.33349429 
          0.83644786       0.33265591       0.51064527 
          0.66904039       0.16652818       0.21471220 
          0.84226641       0.34149007       0.63057322 
          0.66882114       0.49963706       0.58437321 
          0.83570705       0.66652818       0.27410324 
          0.67085338       0.50087236       0.45848493 
          0.83570705       0.66652818       0.39288533 
          0.66904039       0.49986152       0.33349429 
          0.83309675       0.66433623       0.51552131 
          0.66904039       0.49986152       0.21471220 
          0.84409007       0.67784669       0.63536634 
          0.66302500       0.82975899       0.58668338 
          0.83570705       0.99986152       0.27410324 
          0.67040620       0.83366373       0.45942182 
          0.83570705       0.99986152       0.39288533 
          0.66904039       0.83319485       0.33349429 
          0.83644709       0.00173727       0.51249570 
          0.66904039       0.83319485       0.21471220 
          0.82398791       0.99223690       0.63247946 
          0.09793569       0.26698175       0.57306103 
          0.26307372       0.23916152       0.27410324 
          0.07500705       0.09389485       0.27410324 
          0.23286646       0.06559482       0.57421409 
          0.10311449       0.26727636       0.45368330 
          0.26307372       0.23916152       0.39288533 
          0.07500705       0.09389485       0.39288533 
          0.23558368       0.06643841       0.45320663 
          0.09640705       0.26056152       0.33349429 
          0.26839187       0.23239878       0.51357909 
          0.06811104       0.10003048       0.51209985 
          0.24167372       0.07249485       0.33349429 
          0.09640705       0.26056152       0.21471220 
          0.26627160       0.23736824       0.63372014 
          0.07300471       0.09964439       0.63131608 
          0.24167372       0.07249485       0.21471220 
          0.09951257       0.60559160       0.57273999 
          0.26307372       0.57249485       0.27410324 
          0.07500705       0.42722818       0.27410324 
          0.23308924       0.39769835       0.57508667 
          0.10393710       0.60154648       0.45336325 
          0.26307372       0.57249485       0.39288533 
          0.07500705       0.42722818       0.39288533 
          0.23498322       0.39903814       0.45377621 
          0.09640705       0.59389485       0.33349429 
          0.26843455       0.56574016       0.51344221 
          0.06938883       0.43527886       0.51248189 
          0.24167372       0.40582818       0.33349429 
          0.09640705       0.59389485       0.21471220 
          0.26663634       0.57442306       0.63373517 
          0.08192829       0.43967532       0.63033128 
          0.24167372       0.40582818       0.21471220 
          0.10179934       0.93520023       0.57188078 
          0.26307372       0.90582818       0.27410324 
          0.07500705       0.76056152       0.27410324 
          0.23694061       0.73304924       0.57335708 
          0.10318502       0.93440747       0.45344430 
          0.26307372       0.90582818       0.39288533 
          0.07500705       0.76056152       0.39288533 
          0.23605656       0.73372538       0.45308729 
          0.09640705       0.92722818       0.33349429 
          0.27074983       0.90005022       0.51236348 
          0.06929374       0.76819747       0.51241623 
          0.24167372       0.73916152       0.33349429 
          0.09640705       0.92722818       0.21471220 
          0.27072336       0.90832818       0.63014029 
          0.08269103       0.77538784       0.63108562 
          0.24167372       0.73916152       0.21471220 
          0.43546158       0.26313067       0.57429045 
          0.59640705       0.23916152       0.27410324 
          0.40834039       0.09389485       0.27410324 
          0.57122442       0.06968536       0.57452359 
          0.43602669       0.26717675       0.45340330 
          0.59640705       0.23916152       0.39288533 
          0.40834039       0.09389485       0.39288533 
          0.56902036       0.06655032       0.45296041 
          0.42974039       0.26056152       0.33349429 
          0.60404032       0.23419386       0.51266110 
          0.40191677       0.10063720       0.51336002 
          0.57500705       0.07249485       0.33349429 
          0.42974039       0.26056152       0.21471220 
          0.60960667       0.25108569       0.62957909 
          0.39903509       0.08698998       0.63370945 
          0.57500705       0.07249485       0.21471220 
          0.43405412       0.59868688       0.57436382 
          0.59640705       0.57249485       0.27410324 
          0.40834039       0.42722818       0.27410324 
          0.56533222       0.40070458       0.57333879 
          0.43603425       0.59966381       0.45345769 
          0.59640705       0.57249485       0.39288533 
          0.40834039       0.42722818       0.39288533 
          0.56817523       0.39939401       0.45386672 
          0.42974039       0.59389485       0.33349429 
          0.60288131       0.56505399       0.51285841 
          0.40009404       0.43244297       0.51351953 
          0.57500705       0.40582818       0.33349429 
          0.42974039       0.59389485       0.21471220 
          0.60197379       0.57595098       0.63297869 
          0.40757659       0.43311553       0.63457542 
          0.57500705       0.40582818       0.21471220 
          0.43857760       0.93557121       0.57153418 
          0.59640705       0.90582818       0.27410324 
          0.40834039       0.76056152       0.27410324 
          0.56481270       0.72834891       0.57460558 
          0.43696448       0.93447427       0.45370260 
          0.59640705       0.90582818       0.39288533 
          0.40834039       0.76056152       0.39288533 
          0.56823057       0.73182245       0.45382585 
          0.42974039       0.92722818       0.33349429 
          0.60281619       0.89859686       0.51324196 
          0.40239648       0.76685500       0.51177792 
          0.57500705       0.73916152       0.33349429 
          0.42974039       0.92722818       0.21471220 
          0.58904953       0.89598918       0.63289105 
          0.41290355       0.76860856       0.63143600 
          0.57500705       0.73916152       0.21471220 
          0.77343037       0.27044264       0.57254532 
          0.92974039       0.23916152       0.27410324 
          0.74167372       0.09389485       0.27410324 
          0.90004136       0.06219820       0.57221919 
          0.77017050       0.26763572       0.45334377 
          0.92974039       0.23916152       0.39288533 
          0.74167372       0.09389485       0.39288533 
          0.90128321       0.06494709       0.45376587 
          0.76307372       0.26056152       0.33349429 
          0.93585894       0.23163733       0.51188808 
          0.73560438       0.10111041       0.51263860 
          0.90834039       0.07249485       0.33349429 
          0.76307372       0.26056152       0.21471220 
          0.92045749       0.22615035       0.62947130 
          0.74681793       0.10504346       0.63239023 
          0.90834039       0.07249485       0.21471220 
          0.77147839       0.59952838       0.57334255 
          0.92974039       0.57249485       0.27410324 
          0.74167372       0.42722818       0.27410324 
          0.90642756       0.39822480       0.57290343 
          0.76976210       0.60060265       0.45404818 
          0.92974039       0.57249485       0.39288533 
          0.74167372       0.42722818       0.39288533 
          0.90259156       0.39990919       0.45293126 
          0.76307372       0.59389485       0.33349429 
          0.93660946       0.56749260       0.51231033 
          0.73574719       0.43420716       0.51283579 
          0.90834039       0.40582818       0.33349429 
          0.76307372       0.59389485       0.21471220 
          0.92343921       0.56160237       0.63149950 
          0.73510624       0.42665561       0.63170859 
          0.90834039       0.40582818       0.21471220 
          0.76400313       0.93197963       0.57464259 
          0.92974039       0.90582818       0.27410324 
          0.74167372       0.76056152       0.27410324 
          0.90304349       0.73318679       0.57623813 
          0.76884104       0.93306019       0.45307200 
          0.92974039       0.90582818       0.39288533 
          0.74167372       0.76056152       0.39288533 
          0.90180542       0.73295929       0.45329028 
          0.76307372       0.92722818       0.33349429 
          0.93469888       0.89818256       0.51322104 
          0.73479173       0.76566067       0.51328975 
          0.90834039       0.73916152       0.33349429 
          0.76307372       0.92722818       0.21471220 
          0.93696005       0.91207468       0.63221071 
          0.73589721       0.75831739       0.63369530 
          0.90834039       0.73916152       0.21471220 
          0.46425900       0.63692009       0.71569601 
          0.11051484       0.30165519       0.70035258 
          0.11549318       0.63782241       0.70146380 
          0.14703193       0.97086487       0.70469121 
          0.46846212       0.27176358       0.69918262 
          0.55935499       0.05515214       0.69817554 
          0.87931477       0.35524540       0.70286010 
          0.90705657       0.71438472       0.69702638 
          0.78642328       0.95521752       0.70081259 
          0.66407823       0.62969241       0.73092564 
          0.43067008       0.64531883       0.78508872 
          0.36070733       0.53203412       0.80726098 
          0.51928894       0.66629561       0.84645979 
          0.34937657       0.75621741       0.78741687 
          0.70988786       0.55753164       0.76454653 
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          0.40865868       0.46894407       0.81217593 
          0.32103866       0.54177244       0.84597352 
          0.56540883       0.60279589       0.85506488 
          0.56424294       0.73098346       0.83954872 
          0.47748708       0.67997314       0.88454131 
          0.31096829       0.76367413       0.82637238 
          0.39316887       0.82127191       0.78021323 
          0.29709771       0.74537445       0.75464895 
          0.62314954       0.59799037       0.70297946 
          0.05383734       0.34005293       0.71094893 
          0.13107975       0.57336519       0.71608991 
          0.19125536       0.92832303       0.72386402 
          0.49720671       0.20978402       0.70988178 
          0.62250088       0.03232591       0.71073629 
          0.89318472       0.29565860       0.72278078 
          0.97385230       0.69389021       0.70536449 
          0.81529796       0.89781770       0.71713896 
          0.68144837       0.48428047       0.76267595 
          0.78929154       0.55545091       0.75517371 
          0.70489397       0.58638766       0.80652082 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      81.08   81.24
      81.83   81.99
   
       3731.87036235 
     619172.93667016 
    -783782.36778062 
       8797.30522104 
     144984.33973578 
    -143836.09382068 
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     181863.58066148 
      25229.42726627 
      25229.42925644 
      25229.42792966 
   
  
  
      86.47   86.47
      86.50   86.49
   
       2352.35195506 
       2352.34071285 
       2352.34820765 
   
  
  
      91.72   91.71
      91.76   91.75
   
      -2198.60639038 
      -2198.70540552 
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     104.04  104.03
     104.05  104.04
   
      -2649.64047335 
      -2649.94619555 
      -2649.74238075 
   
  
  
     114.41  114.41
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      -2711.47452398 
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     102.31  102.32
     103.94  103.95
   
      -2115.32377759 
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      -2115.26207537 
   
  
  
     105.72  105.72
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      -2106.47716043 
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     108.38  108.38
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      -2070.72521790 
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     109.97  109.97
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      -2068.27591123 
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     104.35  104.36
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      -2067.95084217 
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     110.02  110.02
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     102.76  102.75
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      -2064.65432548 
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     104.23  104.23
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      -2065.52496038 
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     103.18  103.18
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      -2064.20669870 
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     107.83  107.82
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      -2064.09797439 
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     103.80  103.79
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      -2064.00651364 
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     105.72  105.72
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      -2064.01464218 
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     102.47  102.48
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      -2063.98920284 
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     103.58  103.57
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      -2063.97386059 
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     107.19  107.18
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      -2063.96644855 
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     103.00  103.01
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     105.06  105.09
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      -2063.96205935 
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     100.95  100.97
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      -2063.95997615 
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     100.69  100.71
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      -2063.96160004 
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      99.78   99.80
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      -2063.96487696 
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      96.54   96.57
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      -2063.96931618 
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      99.52   99.54
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      -2063.97321266 
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      96.12   96.12
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      -2063.97497030 
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      89.18   89.19
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      -2063.97703224 
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      86.79   86.80
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      -2063.97885876 
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      83.07   83.08
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      79.57   79.57
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      75.62   75.63
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      71.91   71.91
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      68.61   68.62
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      65.80   65.81
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      -2063.98351108 
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      67.27   67.28
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      67.03   67.04
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      -2063.98371906 
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      67.72   67.72
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      66.67   66.67
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      65.43   65.43
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      -2063.98380585 
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      56.71   56.71
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           13.83534000       0.00000000       0.00000000 
            0.00000000      13.83534000       0.00000000 
            0.00000000       0.00000000      24.76796000 
    
       4740.99950739 
    
            0.07227867       0.00000000       0.00000000 
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