vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 03 18 
  21:17:44 
 
 
  LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs, 298K-->673K
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       0
        0.00001000
       -0.02000000
      50
       2
       0
      10
      400.00000000
        4.00000000
      298.00000000
      673.00000000
        0.00000000
        1.11000000      0.77000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
      -1
   F  
   F  
       1
 
 
  
   
    
           12.69000000       0.00000000       0.00000000 
            0.00000000      12.69000000       0.00000000 
            0.00000000       0.00000000      12.69000000 
    
       2043.54810900 
    
            0.07880221       0.00000000       0.00000000 
            0.00000000       0.07880221       0.00000000 
            0.00000000       0.00000000       0.07880221 
    
   
   
           0.10098760       0.14667063       0.89787625 
           0.36718112       0.01220875       0.43812850 
           0.12212140       0.40568552       0.01890180 
           0.30450850       0.48708877       0.16208289 
           0.13503344       0.07723053       0.51691067 
           0.45414981       0.09966736       0.82734605 
           0.09647112       0.30924457       0.64113336 
           0.34359674       0.32318647       0.76687762 
           0.16278366       0.66212804       0.91562369 
           0.48513568       0.57257022       0.30318278 
           0.09117411       0.91359958       0.06201432 
           0.33340223       0.88557469       0.21025434 
           0.32785202       0.59033989       0.87768367 
           0.17891749       0.88316273       0.65432876 
           0.36876755       0.84702281       0.79718836 
           0.69087229       0.12392612       0.93378751 
           0.02939707       0.97510353       0.31765603 
           0.85714806       0.29085671       0.93525205 
           0.91682333       0.42216916       0.14732292 
           0.60876323       0.10213181       0.48575042 
           0.87053912       0.07021887       0.77636535 
           0.57592642       0.36076832       0.62794366 
           0.83059334       0.30837450       0.75934728 
           0.85062655       0.51753356       0.87702817 
           0.83262829       0.63456897       0.21732125 
           0.58360429       0.95865885       0.09243169 
           0.84827007       0.87375194       0.19396935 
           0.61973478       0.60430060       0.50526351 
           0.95484034       0.72087807       0.84140957 
           0.56153007       0.86003527       0.62604795 
           0.77191304       0.84035972       0.76922857 
           0.06744491       0.07726373       0.03580596 
           0.19662910       0.25054254       0.74894618 
           0.02696035       0.07364284       0.77619242 
           0.18374463       0.82940685       0.95456821 
           0.36052185       0.87473381       0.36294733 
           0.80813160       0.37768144       0.04949077 
           0.63167914       0.26163997       0.51928590 
           0.96126938       0.38946912       0.70052084 
           0.57611877       0.76566180       0.49384956 
           0.17603416       0.41110341       0.56773562 
           0.21315084       0.71122552       0.52911896 
           0.37642800       0.99007726       0.58311847 
           0.11165045       0.08474072       0.26328907 
           0.72711499       0.06213084       0.40687543 
           0.75718922       0.59538310       0.56104203 
           0.31496556       0.62430061       0.10672142 
           0.24562793       0.12380593       0.87605551 
           0.38926123       0.60608598       0.41088708 
           0.98066931       0.85548590       0.89628971 
           0.78557120       0.86954397       0.91410162 
           0.07785717       0.31235874       0.89407752 
           0.43485066       0.45324407       0.22772870 
           0.26764296       0.39169362       0.05196541 
           0.24333593       0.09542849       0.41247313 
           0.03893220       0.97464954       0.46639480 
           0.19370251       0.02970120       0.64379549 
           0.40906992       0.24588385       0.88504672 
           0.05232749       0.20489291       0.53808760 
           0.32730866       0.48737778       0.75744445 
           0.44160819       0.28062007       0.65910418 
           0.08678822       0.56595616       0.01471632 
           0.43389018       0.99432635       0.15384099 
           0.17136035       0.91335242       0.19963112 
           0.49386385       0.68415461       0.21096803 
           0.78994738       0.54479045       0.32334485 
           0.42754595       0.71050247       0.84990857 
           0.25727638       0.81895571       0.55049678 
           0.39628979       0.97206719       0.89466989 
           0.41532218       0.87150998       0.65583377 
           0.22422001       0.83415975       0.78599291 
           0.37409726       0.51921286       0.99468609 
           0.08049212       0.66306754       0.79763742 
           0.64516850       0.09101952       0.07279374 
           0.71302184       0.26647563       0.92659943 
           0.93564813       0.56730407       0.13673022 
           0.04534744       0.35120279       0.12949263 
           0.48754101       0.08776465       0.39230436 
           0.61151764       0.01214788       0.61631546 
           0.81840429       0.18229365       0.69881966 
           0.68497613       0.38364008       0.74785299 
           0.82093303       0.06180353       0.91540404 
           0.60275893       0.08014530       0.82016154 
           0.93716811       0.40788690       0.91239012 
           0.88494934       0.75856966       0.27687316 
           0.56528402       0.89739028       0.96241317 
           0.88948000       0.99275719       0.27044168 
           0.93902360       0.85442443       0.06586805 
           0.68113530       0.86281008       0.18029158 
           0.61925636       0.55063145       0.36554205 
           0.52491229       0.50801450       0.58180771 
           0.86102995       0.73209815       0.73475722 
           0.81690818       0.95615353       0.69343571 
           0.62940112       0.79627424       0.74166153 
           0.89675013       0.63707891       0.94273999 
           0.85630933       0.53763225       0.73380991 
           0.15075520       0.41409082       0.48576684 
           0.16458333       0.48810850       0.60421211 
           0.25956095       0.39006479       0.57120886 
           0.49091895       0.75500598       0.25317913 
           0.84855045       0.54124531       0.38179555 
           0.15910343       0.71510970       0.46239845 
           0.27727813       0.65699954       0.51090260 
           0.17087099       0.68319885       0.59859611 
           0.39036178       0.44057166       0.97400512 
           0.93282343       0.56166102       0.71270857 
           0.74443026       0.49490651       0.90802006 
           0.50483948       0.84106978       0.96694245 
           0.35490122       0.06239984       0.62409722 
           0.32235574       0.92728523       0.60589509 
           0.45680684       0.96840376       0.60366853 
           0.06650272       0.12718561       0.20383939 
           0.13318346       0.13840090       0.32658161 
           0.18272883       0.05219866       0.22762119 
           0.22299050       0.48550757       0.23993716 
           0.88006012       0.40027202       0.25160646 
           0.72451829       0.97794359       0.39109239 
           0.72774806       0.10531820       0.33231224 
           0.79863366       0.08092424       0.45103966 
           0.78145684       0.51307941       0.56504318 
           0.81157298       0.63881092       0.51026271 
           0.75846303       0.62958371       0.63989885 
           0.06853095       0.87678089       0.27842699 
           0.74409167       0.65910967       0.15189736 
           0.27645123       0.62746208       0.03012441 
           0.27691314       0.67963498       0.16035667 
           0.39795547       0.64529228       0.09805188 
           0.27939068       0.19050713       0.83397697 
           0.28489943       0.11491127       0.95186534 
           0.25642281       0.05218924       0.82965023 
           0.41749495       0.09678292       0.72114220 
           0.36939749       0.68953699       0.40659198 
           0.31798231       0.55903902       0.40169593 
           0.42513339       0.58912139       0.48726386 
           0.35652075       0.78642939       0.16199230 
           0.92131193       0.87436517       0.95408583 
           0.05785347       0.85680275       0.93296020 
           0.97802725       0.91302398       0.83272790 
           0.07030782       0.85608777       0.64038315 
           0.83431100       0.93931114       0.92458268 
           0.70794703       0.88363469       0.94794997 
           0.82229207       0.80249105       0.95343925 
           0.98478179       0.09369805       0.05253254 
           0.15745143       0.25233476       0.82471576 
           0.05466025       0.99239465       0.77389735 
           0.26505433       0.83780075       0.98146070 
           0.43498325       0.83370232       0.37449535 
           0.74836945       0.33409871       0.09331755 
           0.66950781       0.22819665       0.58818025 
           0.93265672       0.43967504       0.63698404 
           0.50059097       0.76793540       0.45329499 
           0.11405564       0.11849114       0.09519171 
           0.21089279       0.16800061       0.72863472 
           0.05194278       0.11204956       0.70352153 
           0.17755897       0.87230036       0.88098125 
           0.29770519       0.82761383       0.39823947 
           0.77148080       0.44797037       0.01631174 
           0.54946036       0.26402331       0.49521706 
           0.98887836       0.44104617       0.76335384 
           0.63384084       0.80345209       0.44246944 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
         101 
         102 
         103 
         104 
         105 
         106 
         107 
         108 
         109 
         110 
         111 
         112 
         113 
         114 
         115 
         116 
         117 
         118 
         119 
         120 
         121 
         122 
         123 
         124 
         125 
         126 
         127 
         128 
         129 
         130 
         131 
         132 
         133 
         134 
         135 
         136 
         137 
         138 
         139 
         140 
         141 
         142 
         143 
         144 
         145 
         146 
         147 
         148 
         149 
         150 
         151 
         152 
         153 
         154 
         155 
         156 
         157 
         158 
         159 
         160 
  
 
 
  
          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 
  
 
 
  
   LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs,
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       12
      352
       -1
       -1
       538.00000000
        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      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      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      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      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      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      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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000001
           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
   
  
  
       64
       64
       64
      128
      128
      128
    F  
  
  
       50
        0
        0
        2
         0.00000000
        -0.02000000
        0
         4.00000000
         2.14959748
         1.00000000
  
  
       298.00000000
       673.00000000
       10
        1
      256
        16.00000000
  
  
        0
         0.00001000
  
  
        0
         1.11000000      0.77000000      0.73000000      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
  
  
        8
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     12.01100000     16.00000000      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
         7.66330541
         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  
  
 
 
       160 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    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
    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
    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
    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
    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
   
      31Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      20C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      45O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      64H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          12.69000000       0.00000000       0.00000000 
           0.00000000      12.69000000       0.00000000 
           0.00000000       0.00000000      12.69000000 
   
      2043.54810900 
   
           0.07880221       0.00000000       0.00000000 
           0.00000000       0.07880221       0.00000000 
           0.00000000       0.00000000       0.07880221 
   
  
  
          0.10098760       0.14667063       0.89787625 
          0.36718112       0.01220875       0.43812850 
          0.12212140       0.40568552       0.01890180 
          0.30450850       0.48708877       0.16208289 
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       6.68    6.71
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       7.88    7.89
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       -612.63458919 
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       7.72    7.73
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       -984.36802915 
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       8.06    8.06
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       7.72    7.73
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       -890.50720690 
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       5.52    5.53
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           12.69000000       0.00000000       0.00000000 
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       2043.54810900 
    
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    **************** 
      26388.05892267 
    **************** 
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    **************** 
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       -906.94068519 
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       -906.93523368 
   
  
  
       8.73    8.74
       8.85    8.87
   
       -866.83507238 
       -866.80896989 
       -866.82637155 
   
  
  
       8.85    8.85
       8.98    8.99
   
       -855.73361480 
       -855.66807072 
       -855.71176678 
   
  
  
       8.96    8.97
       9.09    9.11
   
       -854.67115229 
       -854.62943304 
       -854.65724587 
   
  
  
       8.74    8.75
       8.87    8.88
   
       -852.16220170 
       -852.18266533 
       -852.16902291 
   
  
  
       8.50    8.51
       8.64    8.65
   
       -853.08148926 
       -853.11440031 
       -853.09245961 
   
  
  
       9.02    9.03
       9.15    9.16
   
       -841.13879839 
       -841.10243605 
       -841.12667761 
   
  
  
       8.67    8.68
       8.80    8.81
   
       -846.71816161 
       -846.66532603 
       -846.70054975 
   
  
  
       8.79    8.80
       8.92    8.93
   
       -854.65365942 
       -854.75837279 
       -854.68856388 
   
  
  
       8.79    8.80
       8.93    8.94
   
       -842.46955459 
       -842.46925856 
       -842.46945591 
   
  
  
       9.20    9.21
       9.33    9.34
   
       -849.41801385 
       -849.44896326 
       -849.42833032 
   
  
  
       9.02    9.03
       9.16    9.17
   
       -833.68015246 
       -833.65552985 
       -833.67194493 
   
  
  
       8.64    8.65
       8.77    8.78
   
       -879.70740985 
       -879.74729719 
       -879.72070563 
   
  
  
       9.03    9.04
       9.16    9.17
   
       -859.62043392 
       -859.63078813 
       -859.62388532 
   
  
  
       8.96    8.97
       9.09    9.10
   
       -836.83662276 
       -836.85479274 
       -836.84267942 
   
  
  
       9.26    9.27
       9.39    9.40
   
       -857.36502903 
       -857.37437254 
       -857.36814353 
   
  
  
       9.20    9.21
       9.33    9.34
   
       -869.65073768 
       -869.65878564 
       -869.65342033 
   
  
  
       9.20    9.21
       9.34    9.35
   
       -847.90765951 
       -847.93756269 
       -847.91762724 
   
  
  
       9.48    9.49
       9.62    9.63
   
       -869.71785222 
       -869.67897817 
       -869.70489420 
   
  
  
       8.91    8.92
       9.05    9.06
   
       -851.64243996 
       -851.64068014 
       -851.64185335 
   
  
  
       9.66    9.67
       9.80    9.81
   
       -988.31316550 
       -988.29214370 
       -988.30615823 
   
  
  
       9.70    9.71
       9.84    9.85
   
      -1948.69329396 
      -1948.68457326 
      -1948.69038706 
   
  
  
      10.49   10.50
      10.62   10.64
   
      -1754.17837080 
      -1754.22230801 
      -1754.19301654 
   
  
  
      11.34   11.35
      11.48   11.49
   
      -1591.98980326 
      -1591.97251335 
      -1591.98403995 
   
  
  
      10.49   10.50
      10.63   10.64
   
      -1098.83908254 
      -1098.84524732 
      -1098.84113747 
   
  
  
      11.19   11.20
      11.33   11.34
   
      -1898.49786897 
      -1898.51183775 
      -1898.50252523 
   
  
  
      10.06   10.07
      10.20   10.21
   
      -1298.25538588 
      -1298.24066357 
      -1298.25047845 
   
  
  
      11.25   11.26
      11.38   11.39
   
      -2813.99638911 
      -2813.96612331 
      -2813.98630051 
   
  
  
      11.40   11.41
      11.54   11.55
   
    -125619.10588387 
    -125619.13088569 
    -125619.11421781 
   
  
  
       9.75    9.76
       9.89    9.90
   
    **************** 
    **************** 
    **************** 
   
  
  
      10.31   10.32
      10.44   10.46
   
    **************** 
    **************** 
    ****************