nowat.tpr:
inputrec:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 5000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1428458594
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 1000
   nstcalcenergy                  = 100
   nstenergy                      = 1000
   nstxout-compressed             = 2500
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = FALSE
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   rlistlong                      = 1
   nstcalclr                      = 10
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.12
   fourier-nx                     = 28
   fourier-ny                     = 28
   fourier-nz                     = 28
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   implicit-solvent               = No
   gb-algorithm                   = Still
   nstgbradii                     = 1
   rgbradii                       = 1
   gb-epsilon-solvent             = 80
   gb-saltconc                    = 0
   gb-obc-alpha                   = 1
   gb-obc-beta                    = 0.8
   gb-obc-gamma                   = 4.85
   gb-dielectric-offset           = 0.009
   sa-algorithm                   = Ace-approximation
   sa-surface-tension             = 2.05016
   tcoupl                         = Nose-Hoover
   nsttcouple                     = 10
   nh-chain-length                = 1
   print-nose-hoover-chain-variables = FALSE
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.46000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.46000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.46000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = FALSE
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = TRUE
   Shake-SOR                      = FALSE
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = FALSE
   rotation                       = FALSE
   interactiveMD                  = FALSE
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = FALSE
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = FALSE
   E-x:
      n = 0
   E-xt:
      n = 0
   E-y:
      n = 0
   E-yt:
      n = 0
   E-z:
      n = 0
   E-zt:
      n = 0
   swapcoords                     = no
   adress                         = FALSE
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
grpopts:
   nrdf:         201
   ref-t:      298.15
   tau-t:           2
annealing:          No
annealing-npoints:           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0
header:
   bIr    = present
   bBox   = present
   bTop   = present
   bX     = present
   bV     = present
   bF     = not present
   natoms = 76
   lambda = 0.000000e+00
topology:
   name="Generic title"
   #atoms                         = 76
   #molblock                      = 11
   molblock (0):
      moltype              = 0 "system1"
      #molecules                     = 1
      #atoms_mol                     = 65
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (1):
      moltype              = 1 "Na+"
      #molecules                     = 2
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (2):
      moltype              = 2 "Cl-"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (3):
      moltype              = 1 "Na+"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (4):
      moltype              = 2 "Cl-"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (5):
      moltype              = 1 "Na+"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (6):
      moltype              = 2 "Cl-"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (7):
      moltype              = 1 "Na+"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (8):
      moltype              = 2 "Cl-"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (9):
      moltype              = 1 "Na+"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   molblock (10):
      moltype              = 2 "Cl-"
      #molecules                     = 1
      #atoms_mol                     = 1
      #posres_xA                     = 0
      #posres_xB                     = 0
   bIntermolecularInteractions    = FALSE
   ffparams:
      atnr=14
      ntypes=312
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         functype[302]=LJ14, c6A= 1.63536469e-04, c12A= 8.69778184e-08, c6B= 1.63536469e-04, c12B= 8.69778184e-08
         functype[303]=LJ14, c6A= 1.84448124e-04, c12A= 9.80998031e-08, c6B= 1.84448124e-04, c12B= 9.80998031e-08
         functype[304]=LJ14, c6A= 2.40135449e-05, c12A= 4.38925920e-09, c6B= 2.40135449e-05, c12B= 4.38925920e-09
         functype[305]=LJ14, c6A= 1.78126366e-04, c12A= 6.59723497e-08, c6B= 1.78126366e-04, c12B= 6.59723497e-08
         functype[306]=LJ14, c6A= 2.06081956e-04, c12A= 1.25286357e-07, c6B= 2.06081956e-04, c12B= 1.25286357e-07
         functype[307]=LJ14, c6A= 2.21912483e-04, c12A= 1.41998291e-07, c6B= 2.21912483e-04, c12B= 1.41998291e-07
         functype[308]=CONSTR, dA= 9.60000000e-02, dB= 9.60000000e-02
         functype[309]=CONSTR, dA= 1.09000000e-01, dB= 1.09000000e-01
         functype[310]=CONSTR, dA= 1.08000000e-01, dB= 1.08000000e-01
         functype[311]=CONSTR, dA= 1.01000000e-01, dB= 1.01000000e-01
      reppow                         = 12
      fudgeQQ                        = 0.833333
cmap
   atomtypes:
      atomtype[  0]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   1, S_hct=-1.00000e+00)}
      atomtype[  1]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   8, S_hct=-1.00000e+00)}
      atomtype[  2]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   6, S_hct=-1.00000e+00)}
      atomtype[  3]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   1, S_hct=-1.00000e+00)}
      atomtype[  4]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   8, S_hct=-1.00000e+00)}
      atomtype[  5]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   1, S_hct=-1.00000e+00)}
      atomtype[  6]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   7, S_hct=-1.00000e+00)}
      atomtype[  7]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   6, S_hct=-1.00000e+00)}
      atomtype[  8]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   1, S_hct=-1.00000e+00)}
      atomtype[  9]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   1, S_hct=-1.00000e+00)}
      atomtype[ 10]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=  15, S_hct=-1.00000e+00)}
      atomtype[ 11]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=   8, S_hct=-1.00000e+00)}
      atomtype[ 12]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=  11, S_hct=-1.00000e+00)}
      atomtype[ 13]={radius=-1.00000e+00, volume=-1.00000e+00, gb_radius=-1.00000e+00, surftens=-1.00000e+00, atomnumber=  17, S_hct=-1.00000e+00)}
   moltype (0):
      name="system1"
      atoms:
         atom (65):
            atom[     0]={type=  0, typeB=  0, ptype=    Atom, m= 1.00800e+00, q= 4.29500e-01, mB= 1.00800e+00, qB= 4.29500e-01, resind=    0, atomnumber=  1}
            atom[     1]={type=  1, typeB=  1, ptype=    Atom, m= 1.60000e+01, q=-6.22300e-01, mB= 1.60000e+01, qB=-6.22300e-01, resind=    0, atomnumber=  8}
            atom[     2]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 5.58000e-02, mB= 1.20100e+01, qB= 5.58000e-02, resind=    0, atomnumber=  6}
            atom[     3]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.79000e-02, mB= 1.00800e+00, qB= 6.79000e-02, resind=    0, atomnumber=  1}
            atom[     4]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.79000e-02, mB= 1.00800e+00, qB= 6.79000e-02, resind=    0, atomnumber=  1}
            atom[     5]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 1.06500e-01, mB= 1.20100e+01, qB= 1.06500e-01, resind=    0, atomnumber=  6}
            atom[     6]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 1.17400e-01, mB= 1.00800e+00, qB= 1.17400e-01, resind=    0, atomnumber=  1}
            atom[     7]={type=  4, typeB=  4, ptype=    Atom, m= 1.60000e+01, q=-3.54800e-01, mB= 1.60000e+01, qB=-3.54800e-01, resind=    0, atomnumber=  8}
            atom[     8]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 3.94000e-02, mB= 1.20100e+01, qB= 3.94000e-02, resind=    0, atomnumber=  6}
            atom[     9]={type=  5, typeB=  5, ptype=    Atom, m= 1.00800e+00, q= 2.00700e-01, mB= 1.00800e+00, qB= 2.00700e-01, resind=    0, atomnumber=  1}
            atom[    10]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-2.51000e-02, mB= 1.40100e+01, qB=-2.51000e-02, resind=    0, atomnumber=  7}
            atom[    11]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 2.00600e-01, mB= 1.20100e+01, qB= 2.00600e-01, resind=    0, atomnumber=  6}
            atom[    12]={type=  8, typeB=  8, ptype=    Atom, m= 1.00800e+00, q= 1.55300e-01, mB= 1.00800e+00, qB= 1.55300e-01, resind=    0, atomnumber=  1}
            atom[    13]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-6.07300e-01, mB= 1.40100e+01, qB=-6.07300e-01, resind=    0, atomnumber=  7}
            atom[    14]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 5.15000e-02, mB= 1.20100e+01, qB= 5.15000e-02, resind=    0, atomnumber=  6}
            atom[    15]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 7.00900e-01, mB= 1.20100e+01, qB= 7.00900e-01, resind=    0, atomnumber=  6}
            atom[    16]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-9.01900e-01, mB= 1.40100e+01, qB=-9.01900e-01, resind=    0, atomnumber=  7}
            atom[    17]={type=  9, typeB=  9, ptype=    Atom, m= 1.00800e+00, q= 4.11500e-01, mB= 1.00800e+00, qB= 4.11500e-01, resind=    0, atomnumber=  1}
            atom[    18]={type=  9, typeB=  9, ptype=    Atom, m= 1.00800e+00, q= 4.11500e-01, mB= 1.00800e+00, qB= 4.11500e-01, resind=    0, atomnumber=  1}
            atom[    19]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-7.61500e-01, mB= 1.40100e+01, qB=-7.61500e-01, resind=    0, atomnumber=  7}
            atom[    20]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 5.87500e-01, mB= 1.20100e+01, qB= 5.87500e-01, resind=    0, atomnumber=  6}
            atom[    21]={type=  8, typeB=  8, ptype=    Atom, m= 1.00800e+00, q= 4.73000e-02, mB= 1.00800e+00, qB= 4.73000e-02, resind=    0, atomnumber=  1}
            atom[    22]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-6.99700e-01, mB= 1.40100e+01, qB=-6.99700e-01, resind=    0, atomnumber=  7}
            atom[    23]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 3.05300e-01, mB= 1.20100e+01, qB= 3.05300e-01, resind=    0, atomnumber=  6}
            atom[    24]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 2.02200e-01, mB= 1.20100e+01, qB= 2.02200e-01, resind=    0, atomnumber=  6}
            atom[    25]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.15000e-02, mB= 1.00800e+00, qB= 6.15000e-02, resind=    0, atomnumber=  1}
            atom[    26]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 6.70000e-02, mB= 1.20100e+01, qB= 6.70000e-02, resind=    0, atomnumber=  6}
            atom[    27]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 9.72000e-02, mB= 1.00800e+00, qB= 9.72000e-02, resind=    0, atomnumber=  1}
            atom[    28]={type=  1, typeB=  1, ptype=    Atom, m= 1.60000e+01, q=-6.13900e-01, mB= 1.60000e+01, qB=-6.13900e-01, resind=    0, atomnumber=  8}
            atom[    29]={type=  0, typeB=  0, ptype=    Atom, m= 1.00800e+00, q= 4.18600e-01, mB= 1.00800e+00, qB= 4.18600e-01, resind=    0, atomnumber=  1}
            atom[    30]={type=  4, typeB=  4, ptype=    Atom, m= 1.60000e+01, q=-5.24600e-01, mB= 1.60000e+01, qB=-5.24600e-01, resind=    0, atomnumber=  8}
            atom[    31]={type= 10, typeB= 10, ptype=    Atom, m= 3.09700e+01, q= 1.16620e+00, mB= 3.09700e+01, qB= 1.16620e+00, resind=    1, atomnumber= 15}
            atom[    32]={type= 11, typeB= 11, ptype=    Atom, m= 1.60000e+01, q=-7.76000e-01, mB= 1.60000e+01, qB=-7.76000e-01, resind=    1, atomnumber=  8}
            atom[    33]={type= 11, typeB= 11, ptype=    Atom, m= 1.60000e+01, q=-7.76000e-01, mB= 1.60000e+01, qB=-7.76000e-01, resind=    1, atomnumber=  8}
            atom[    34]={type=  4, typeB=  4, ptype=    Atom, m= 1.60000e+01, q=-4.98900e-01, mB= 1.60000e+01, qB=-4.98900e-01, resind=    1, atomnumber=  8}
            atom[    35]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 5.58000e-02, mB= 1.20100e+01, qB= 5.58000e-02, resind=    1, atomnumber=  6}
            atom[    36]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.79000e-02, mB= 1.00800e+00, qB= 6.79000e-02, resind=    1, atomnumber=  1}
            atom[    37]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.79000e-02, mB= 1.00800e+00, qB= 6.79000e-02, resind=    1, atomnumber=  1}
            atom[    38]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 1.06500e-01, mB= 1.20100e+01, qB= 1.06500e-01, resind=    1, atomnumber=  6}
            atom[    39]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 1.17400e-01, mB= 1.00800e+00, qB= 1.17400e-01, resind=    1, atomnumber=  1}
            atom[    40]={type=  4, typeB=  4, ptype=    Atom, m= 1.60000e+01, q=-3.54800e-01, mB= 1.60000e+01, qB=-3.54800e-01, resind=    1, atomnumber=  8}
            atom[    41]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 3.94000e-02, mB= 1.20100e+01, qB= 3.94000e-02, resind=    1, atomnumber=  6}
            atom[    42]={type=  5, typeB=  5, ptype=    Atom, m= 1.00800e+00, q= 2.00700e-01, mB= 1.00800e+00, qB= 2.00700e-01, resind=    1, atomnumber=  1}
            atom[    43]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-2.51000e-02, mB= 1.40100e+01, qB=-2.51000e-02, resind=    1, atomnumber=  7}
            atom[    44]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 2.00600e-01, mB= 1.20100e+01, qB= 2.00600e-01, resind=    1, atomnumber=  6}
            atom[    45]={type=  8, typeB=  8, ptype=    Atom, m= 1.00800e+00, q= 1.55300e-01, mB= 1.00800e+00, qB= 1.55300e-01, resind=    1, atomnumber=  1}
            atom[    46]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-6.07300e-01, mB= 1.40100e+01, qB=-6.07300e-01, resind=    1, atomnumber=  7}
            atom[    47]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 5.15000e-02, mB= 1.20100e+01, qB= 5.15000e-02, resind=    1, atomnumber=  6}
            atom[    48]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 7.00900e-01, mB= 1.20100e+01, qB= 7.00900e-01, resind=    1, atomnumber=  6}
            atom[    49]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-9.01900e-01, mB= 1.40100e+01, qB=-9.01900e-01, resind=    1, atomnumber=  7}
            atom[    50]={type=  9, typeB=  9, ptype=    Atom, m= 1.00800e+00, q= 4.11500e-01, mB= 1.00800e+00, qB= 4.11500e-01, resind=    1, atomnumber=  1}
            atom[    51]={type=  9, typeB=  9, ptype=    Atom, m= 1.00800e+00, q= 4.11500e-01, mB= 1.00800e+00, qB= 4.11500e-01, resind=    1, atomnumber=  1}
            atom[    52]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-7.61500e-01, mB= 1.40100e+01, qB=-7.61500e-01, resind=    1, atomnumber=  7}
            atom[    53]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 5.87500e-01, mB= 1.20100e+01, qB= 5.87500e-01, resind=    1, atomnumber=  6}
            atom[    54]={type=  8, typeB=  8, ptype=    Atom, m= 1.00800e+00, q= 4.73000e-02, mB= 1.00800e+00, qB= 4.73000e-02, resind=    1, atomnumber=  1}
            atom[    55]={type=  6, typeB=  6, ptype=    Atom, m= 1.40100e+01, q=-6.99700e-01, mB= 1.40100e+01, qB=-6.99700e-01, resind=    1, atomnumber=  7}
            atom[    56]={type=  7, typeB=  7, ptype=    Atom, m= 1.20100e+01, q= 3.05300e-01, mB= 1.20100e+01, qB= 3.05300e-01, resind=    1, atomnumber=  6}
            atom[    57]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 2.02200e-01, mB= 1.20100e+01, qB= 2.02200e-01, resind=    1, atomnumber=  6}
            atom[    58]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 6.15000e-02, mB= 1.00800e+00, qB= 6.15000e-02, resind=    1, atomnumber=  1}
            atom[    59]={type=  2, typeB=  2, ptype=    Atom, m= 1.20100e+01, q= 6.70000e-02, mB= 1.20100e+01, qB= 6.70000e-02, resind=    1, atomnumber=  6}
            atom[    60]={type=  3, typeB=  3, ptype=    Atom, m= 1.00800e+00, q= 9.72000e-02, mB= 1.00800e+00, qB= 9.72000e-02, resind=    1, atomnumber=  1}
            atom[    61]={type=  1, typeB=  1, ptype=    Atom, m= 1.60000e+01, q=-6.13900e-01, mB= 1.60000e+01, qB=-6.13900e-01, resind=    1, atomnumber=  8}
            atom[    62]={type=  0, typeB=  0, ptype=    Atom, m= 1.00800e+00, q= 4.18600e-01, mB= 1.00800e+00, qB= 4.18600e-01, resind=    1, atomnumber=  1}
            atom[    63]={type=  1, typeB=  1, ptype=    Atom, m= 1.60000e+01, q=-6.54100e-01, mB= 1.60000e+01, qB=-6.54100e-01, resind=    1, atomnumber=  8}
            atom[    64]={type=  0, typeB=  0, ptype=    Atom, m= 1.00800e+00, q= 4.37600e-01, mB= 1.00800e+00, qB= 4.37600e-01, resind=    1, atomnumber=  1}
         atom (65):
            atom[0]={name="HO5'"}
            atom[1]={name="O5'"}
            atom[2]={name="C5'"}
            atom[3]={name="H5'"}
            atom[4]={name="H5''"}
            atom[5]={name="C4'"}
            atom[6]={name="H4'"}
            atom[7]={name="O4'"}
            atom[8]={name="C1'"}
            atom[9]={name="H1'"}
            atom[10]={name="N9"}
            atom[11]={name="C8"}
            atom[12]={name="H8"}
            atom[13]={name="N7"}
            atom[14]={name="C5"}
            atom[15]={name="C6"}
            atom[16]={name="N6"}
            atom[17]={name="H61"}
            atom[18]={name="H62"}
            atom[19]={name="N1"}
            atom[20]={name="C2"}
            atom[21]={name="H2"}
            atom[22]={name="N3"}
            atom[23]={name="C4"}
            atom[24]={name="C3'"}
            atom[25]={name="H3'"}
            atom[26]={name="C2'"}
            atom[27]={name="H2'"}
            atom[28]={name="O2'"}
            atom[29]={name="HO2'"}
            atom[30]={name="O3'"}
            atom[31]={name="P"}
            atom[32]={name="OP1"}
            atom[33]={name="OP2"}
            atom[34]={name="O5'"}
            atom[35]={name="C5'"}
            atom[36]={name="H5'"}
            atom[37]={name="H5''"}
            atom[38]={name="C4'"}
            atom[39]={name="H4'"}
            atom[40]={name="O4'"}
            atom[41]={name="C1'"}
            atom[42]={name="H1'"}
            atom[43]={name="N9"}
            atom[44]={name="C8"}
            atom[45]={name="H8"}
            atom[46]={name="N7"}
            atom[47]={name="C5"}
            atom[48]={name="C6"}
            atom[49]={name="N6"}
            atom[50]={name="H61"}
            atom[51]={name="H62"}
            atom[52]={name="N1"}
            atom[53]={name="C2"}
            atom[54]={name="H2"}
            atom[55]={name="N3"}
            atom[56]={name="C4"}
            atom[57]={name="C3'"}
            atom[58]={name="H3'"}
            atom[59]={name="C2'"}
            atom[60]={name="H2'"}
            atom[61]={name="O2'"}
            atom[62]={name="HO2'"}
            atom[63]={name="O3'"}
            atom[64]={name="HO3'"}
         type (65):
            type[0]={name="HO",nameB="HO"}
            type[1]={name="OH",nameB="OH"}
            type[2]={name="CI",nameB="CI"}
            type[3]={name="H1",nameB="H1"}
            type[4]={name="H1",nameB="H1"}
            type[5]={name="CT",nameB="CT"}
            type[6]={name="H1",nameB="H1"}
            type[7]={name="OS",nameB="OS"}
            type[8]={name="CT",nameB="CT"}
            type[9]={name="H2",nameB="H2"}
            type[10]={name="N*",nameB="N*"}
            type[11]={name="C5",nameB="C5"}
            type[12]={name="H5",nameB="H5"}
            type[13]={name="NB",nameB="NB"}
            type[14]={name="CB",nameB="CB"}
            type[15]={name="CA",nameB="CA"}
            type[16]={name="N2",nameB="N2"}
            type[17]={name="H",nameB="H"}
            type[18]={name="H",nameB="H"}
            type[19]={name="NC",nameB="NC"}
            type[20]={name="CQ",nameB="CQ"}
            type[21]={name="H5",nameB="H5"}
            type[22]={name="NC",nameB="NC"}
            type[23]={name="CB",nameB="CB"}
            type[24]={name="CT",nameB="CT"}
            type[25]={name="H1",nameB="H1"}
            type[26]={name="CT",nameB="CT"}
            type[27]={name="H1",nameB="H1"}
            type[28]={name="OH",nameB="OH"}
            type[29]={name="HO",nameB="HO"}
            type[30]={name="OS",nameB="OS"}
            type[31]={name="P",nameB="P"}
            type[32]={name="O2",nameB="O2"}
            type[33]={name="O2",nameB="O2"}
            type[34]={name="OS",nameB="OS"}
            type[35]={name="CI",nameB="CI"}
            type[36]={name="H1",nameB="H1"}
            type[37]={name="H1",nameB="H1"}
            type[38]={name="CT",nameB="CT"}
            type[39]={name="H1",nameB="H1"}
            type[40]={name="OS",nameB="OS"}
            type[41]={name="CT",nameB="CT"}
            type[42]={name="H2",nameB="H2"}
            type[43]={name="N*",nameB="N*"}
            type[44]={name="C5",nameB="C5"}
            type[45]={name="H5",nameB="H5"}
            type[46]={name="NB",nameB="NB"}
            type[47]={name="CB",nameB="CB"}
            type[48]={name="CA",nameB="CA"}
            type[49]={name="N2",nameB="N2"}
            type[50]={name="H",nameB="H"}
            type[51]={name="H",nameB="H"}
            type[52]={name="NC",nameB="NC"}
            type[53]={name="CQ",nameB="CQ"}
            type[54]={name="H5",nameB="H5"}
            type[55]={name="NC",nameB="NC"}
            type[56]={name="CB",nameB="CB"}
            type[57]={name="CT",nameB="CT"}
            type[58]={name="H1",nameB="H1"}
            type[59]={name="CT",nameB="CT"}
            type[60]={name="H1",nameB="H1"}
            type[61]={name="OH",nameB="OH"}
            type[62]={name="HO",nameB="HO"}
            type[63]={name="OH",nameB="OH"}
            type[64]={name="HO",nameB="HO"}
         residue (2):
            residue[0]={name="A5", nr=1, ic=' '}
            residue[1]={name="A3", nr=2, ic=' '}
      cgs:
         nr=65
         cgs[0]={0..0}
         cgs[1]={1..1}
         cgs[2]={2..2}
         cgs[3]={3..3}
         cgs[4]={4..4}
         cgs[5]={5..5}
         cgs[6]={6..6}
         cgs[7]={7..7}
         cgs[8]={8..8}
         cgs[9]={9..9}
         cgs[10]={10..10}
         cgs[11]={11..11}
         cgs[12]={12..12}
         cgs[13]={13..13}
         cgs[14]={14..14}
         cgs[15]={15..15}
         cgs[16]={16..16}
         cgs[17]={17..17}
         cgs[18]={18..18}
         cgs[19]={19..19}
         cgs[20]={20..20}
         cgs[21]={21..21}
         cgs[22]={22..22}
         cgs[23]={23..23}
         cgs[24]={24..24}
         cgs[25]={25..25}
         cgs[26]={26..26}
         cgs[27]={27..27}
         cgs[28]={28..28}
         cgs[29]={29..29}
         cgs[30]={30..30}
         cgs[31]={31..31}
         cgs[32]={32..32}
         cgs[33]={33..33}
         cgs[34]={34..34}
         cgs[35]={35..35}
         cgs[36]={36..36}
         cgs[37]={37..37}
         cgs[38]={38..38}
         cgs[39]={39..39}
         cgs[40]={40..40}
         cgs[41]={41..41}
         cgs[42]={42..42}
         cgs[43]={43..43}
         cgs[44]={44..44}
         cgs[45]={45..45}
         cgs[46]={46..46}
         cgs[47]={47..47}
         cgs[48]={48..48}
         cgs[49]={49..49}
         cgs[50]={50..50}
         cgs[51]={51..51}
         cgs[52]={52..52}
         cgs[53]={53..53}
         cgs[54]={54..54}
         cgs[55]={55..55}
         cgs[56]={56..56}
         cgs[57]={57..57}
         cgs[58]={58..58}
         cgs[59]={59..59}
         cgs[60]={60..60}
         cgs[61]={61..61}
         cgs[62]={62..62}
         cgs[63]={63..63}
         cgs[64]={64..64}
      excls:
         nr=65
         nra=765
         excls[0][0..5]={0, 1, 2, 3, 4, 5}
         excls[1][6..14]={0, 1, 2, 3, 4, 5, 6, 7, 24}
         excls[2][15..27]={0, 1, 2, 3, 4, 5, 6, 7, 8, 24, 25, 26, 30}
         excls[3][28..36]={0, 1, 2, 3, 4, 5, 6, 7, 24}
         excls[4][37..45]={0, 1, 2, 3, 4, 5, 6, 7, 24}
         excls[5][46..63]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 24, 25, 26, 
            27, 28, 30, 31}
         excls[6][64..75]={1, 2, 3, 4, 5, 6, 7, 8, 24, 25, 26, 30}
         excls[7][76..93]={1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 23, 24, 25, 
            26, 27, 28, 30}
         excls[8][94..113]={2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 22, 23, 
            24, 25, 26, 27, 28, 29, 30}
         excls[9][114..124]={5, 7, 8, 9, 10, 11, 23, 24, 26, 27, 28}
         excls[10][125..141]={5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 20, 22, 
            23, 24, 26, 27, 28}
         excls[11][142..153]={7, 8, 9, 10, 11, 12, 13, 14, 15, 22, 23, 
            26}
         excls[12][154..160]={8, 10, 11, 12, 13, 14, 23}
         excls[13][161..171]={8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 23}
         excls[14][172..185]={8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 
            20, 22, 23}
         excls[15][186..198]={10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 
            22, 23}
         excls[16][199..207]={13, 14, 15, 16, 17, 18, 19, 20, 23}
         excls[17][208..213]={14, 15, 16, 17, 18, 19}
         excls[18][214..219]={14, 15, 16, 17, 18, 19}
         excls[19][220..230]={13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23}
         excls[20][231..239]={10, 14, 15, 16, 19, 20, 21, 22, 23}
         excls[21][240..245]={15, 19, 20, 21, 22, 23}
         excls[22][246..256]={8, 10, 11, 13, 14, 15, 19, 20, 21, 22, 23}
         excls[23][257..272]={7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 
            20, 21, 22, 23, 26}
         excls[24][273..293]={1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 24, 25, 26, 
            27, 28, 29, 30, 31, 32, 33, 34}
         excls[25][294..305]={2, 5, 6, 7, 8, 24, 25, 26, 27, 28, 30, 31}
         excls[26][306..322]={2, 5, 6, 7, 8, 9, 10, 11, 23, 24, 25, 26, 
            27, 28, 29, 30, 31}
         excls[27][323..334]={5, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30}
         excls[28][335..346]={5, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30}
         excls[29][347..352]={8, 24, 26, 27, 28, 29}
         excls[30][353..368]={2, 5, 6, 7, 8, 24, 25, 26, 27, 28, 30, 31, 
            32, 33, 34, 35}
         excls[31][369..381]={5, 24, 25, 26, 30, 31, 32, 33, 34, 35, 36, 
            37, 38}
         excls[32][382..388]={24, 30, 31, 32, 33, 34, 35}
         excls[33][389..395]={24, 30, 31, 32, 33, 34, 35}
         excls[34][396..408]={24, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 
            40, 57}
         excls[35][409..424]={30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 
            41, 57, 58, 59, 63}
         excls[36][425..433]={31, 34, 35, 36, 37, 38, 39, 40, 57}
         excls[37][434..442]={31, 34, 35, 36, 37, 38, 39, 40, 57}
         excls[38][443..460]={31, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 
            57, 58, 59, 60, 61, 63, 64}
         excls[39][461..472]={34, 35, 36, 37, 38, 39, 40, 41, 57, 58, 59, 
            63}
         excls[40][473..490]={34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 
            56, 57, 58, 59, 60, 61, 63}
         excls[41][491..510]={35, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 
            55, 56, 57, 58, 59, 60, 61, 62, 63}
         excls[42][511..521]={38, 40, 41, 42, 43, 44, 56, 57, 59, 60, 61}
         excls[43][522..538]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 53, 
            55, 56, 57, 59, 60, 61}
         excls[44][539..550]={40, 41, 42, 43, 44, 45, 46, 47, 48, 55, 56, 
            59}
         excls[45][551..557]={41, 43, 44, 45, 46, 47, 56}
         excls[46][558..568]={41, 43, 44, 45, 46, 47, 48, 49, 52, 55, 56}
         excls[47][569..582]={41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 
            53, 55, 56}
         excls[48][583..595]={43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 
            55, 56}
         excls[49][596..604]={46, 47, 48, 49, 50, 51, 52, 53, 56}
         excls[50][605..610]={47, 48, 49, 50, 51, 52}
         excls[51][611..616]={47, 48, 49, 50, 51, 52}
         excls[52][617..627]={46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56}
         excls[53][628..636]={43, 47, 48, 49, 52, 53, 54, 55, 56}
         excls[54][637..642]={48, 52, 53, 54, 55, 56}
         excls[55][643..653]={41, 43, 44, 46, 47, 48, 52, 53, 54, 55, 56}
         excls[56][654..669]={40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 52, 
            53, 54, 55, 56, 59}
         excls[57][670..687]={34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 57, 
            58, 59, 60, 61, 62, 63, 64}
         excls[58][688..699]={35, 38, 39, 40, 41, 57, 58, 59, 60, 61, 63, 
            64}
         excls[59][700..716]={35, 38, 39, 40, 41, 42, 43, 44, 56, 57, 58, 
            59, 60, 61, 62, 63, 64}
         excls[60][717..728]={38, 40, 41, 42, 43, 57, 58, 59, 60, 61, 62, 
            63}
         excls[61][729..740]={38, 40, 41, 42, 43, 57, 58, 59, 60, 61, 62, 
            63}
         excls[62][741..746]={41, 57, 59, 60, 61, 62}
         excls[63][747..758]={35, 38, 39, 40, 41, 57, 58, 59, 60, 61, 63, 
            64}
         excls[64][759..764]={38, 57, 58, 59, 63, 64}
      Bond:
         nr: 138
         iatoms:
            0 type=196 (BONDS) 30 31
            1 type=197 (BONDS) 26 28
            2 type=198 (BONDS) 24 26
            3 type=197 (BONDS) 24 30
            4 type=199 (BONDS) 22 23
            5 type=200 (BONDS) 20 22
            6 type=200 (BONDS) 19 20
            7 type=201 (BONDS) 15 16
            8 type=202 (BONDS) 15 19
            9 type=203 (BONDS) 14 15
            10 type=204 (BONDS) 14 23
            11 type=205 (BONDS) 13 14
            12 type=206 (BONDS) 11 13
            13 type=207 (BONDS) 10 11
            14 type=208 (BONDS) 10 23
            15 type=209 (BONDS) 8 10
            16 type=198 (BONDS) 8 26
            17 type=197 (BONDS) 7 8
            18 type=197 (BONDS) 5 7
            19 type=198 (BONDS) 5 24
            20 type=198 (BONDS) 2 5
            21 type=197 (BONDS) 1 2
            22 type=197 (BONDS) 59 61
            23 type=198 (BONDS) 57 59
            24 type=197 (BONDS) 57 63
            25 type=199 (BONDS) 55 56
            26 type=200 (BONDS) 53 55
            27 type=200 (BONDS) 52 53
            28 type=201 (BONDS) 48 49
            29 type=202 (BONDS) 48 52
            30 type=203 (BONDS) 47 48
            31 type=204 (BONDS) 47 56
            32 type=205 (BONDS) 46 47
            33 type=206 (BONDS) 44 46
            34 type=207 (BONDS) 43 44
            35 type=208 (BONDS) 43 56
            36 type=209 (BONDS) 41 43
            37 type=198 (BONDS) 41 59
            38 type=197 (BONDS) 40 41
            39 type=197 (BONDS) 38 40
            40 type=198 (BONDS) 38 57
            41 type=198 (BONDS) 35 38
            42 type=197 (BONDS) 34 35
            43 type=210 (BONDS) 31 32
            44 type=210 (BONDS) 31 33
            45 type=196 (BONDS) 31 34
      Angle:
         nr: 488
         iatoms:
            0 type=211 (ANGLES) 30 31 32
            1 type=211 (ANGLES) 30 31 33
            2 type=212 (ANGLES) 30 31 34
            3 type=213 (ANGLES) 26 24 30
            4 type=213 (ANGLES) 24 26 28
            5 type=214 (ANGLES) 24 30 31
            6 type=215 (ANGLES) 20 22 23
            7 type=216 (ANGLES) 19 20 22
            8 type=217 (ANGLES) 16 15 19
            9 type=218 (ANGLES) 15 14 23
            10 type=219 (ANGLES) 15 19 20
            11 type=220 (ANGLES) 14 15 16
            12 type=221 (ANGLES) 14 15 19
            13 type=222 (ANGLES) 14 23 22
            14 type=223 (ANGLES) 13 14 15
            15 type=224 (ANGLES) 13 14 23
            16 type=225 (ANGLES) 11 10 23
            17 type=226 (ANGLES) 11 13 14
            18 type=213 (ANGLES) 10 8 26
            19 type=227 (ANGLES) 10 11 13
            20 type=228 (ANGLES) 10 23 14
            21 type=229 (ANGLES) 10 23 22
            22 type=230 (ANGLES) 8 10 11
            23 type=231 (ANGLES) 8 10 23
            24 type=232 (ANGLES) 8 26 24
            25 type=213 (ANGLES) 8 26 28
            26 type=213 (ANGLES) 7 5 24
            27 type=213 (ANGLES) 7 8 10
            28 type=213 (ANGLES) 7 8 26
            29 type=233 (ANGLES) 5 7 8
            30 type=232 (ANGLES) 5 24 26
            31 type=213 (ANGLES) 5 24 30
            32 type=213 (ANGLES) 2 5 7
            33 type=232 (ANGLES) 2 5 24
            34 type=213 (ANGLES) 1 2 5
            35 type=213 (ANGLES) 59 57 63
            36 type=213 (ANGLES) 57 59 61
            37 type=215 (ANGLES) 53 55 56
            38 type=216 (ANGLES) 52 53 55
            39 type=217 (ANGLES) 49 48 52
            40 type=218 (ANGLES) 48 47 56
            41 type=219 (ANGLES) 48 52 53
            42 type=220 (ANGLES) 47 48 49
            43 type=221 (ANGLES) 47 48 52
            44 type=222 (ANGLES) 47 56 55
            45 type=223 (ANGLES) 46 47 48
            46 type=224 (ANGLES) 46 47 56
            47 type=225 (ANGLES) 44 43 56
            48 type=226 (ANGLES) 44 46 47
            49 type=213 (ANGLES) 43 41 59
            50 type=227 (ANGLES) 43 44 46
            51 type=228 (ANGLES) 43 56 47
            52 type=229 (ANGLES) 43 56 55
            53 type=230 (ANGLES) 41 43 44
            54 type=231 (ANGLES) 41 43 56
            55 type=232 (ANGLES) 41 59 57
            56 type=213 (ANGLES) 41 59 61
            57 type=213 (ANGLES) 40 38 57
            58 type=213 (ANGLES) 40 41 43
            59 type=213 (ANGLES) 40 41 59
            60 type=233 (ANGLES) 38 40 41
            61 type=232 (ANGLES) 38 57 59
            62 type=213 (ANGLES) 38 57 63
            63 type=213 (ANGLES) 35 38 40
            64 type=232 (ANGLES) 35 38 57
            65 type=213 (ANGLES) 34 35 38
            66 type=211 (ANGLES) 33 31 34
            67 type=234 (ANGLES) 32 31 33
            68 type=211 (ANGLES) 32 31 34
            69 type=214 (ANGLES) 31 34 35
            70 type=213 (ANGLES) 27 26 28
            71 type=235 (ANGLES) 26 28 29
            72 type=213 (ANGLES) 25 24 26
            73 type=213 (ANGLES) 25 24 30
            74 type=213 (ANGLES) 24 26 27
            75 type=236 (ANGLES) 21 20 22
            76 type=236 (ANGLES) 19 20 21
            77 type=237 (ANGLES) 17 16 18
            78 type=238 (ANGLES) 15 16 17
            79 type=238 (ANGLES) 15 16 18
            80 type=239 (ANGLES) 12 11 13
            81 type=239 (ANGLES) 10 11 12
            82 type=213 (ANGLES) 9 8 10
            83 type=213 (ANGLES) 9 8 26
            84 type=213 (ANGLES) 8 26 27
            85 type=213 (ANGLES) 7 8 9
            86 type=213 (ANGLES) 6 5 7
            87 type=213 (ANGLES) 6 5 24
            88 type=213 (ANGLES) 5 24 25
            89 type=213 (ANGLES) 4 2 5
            90 type=240 (ANGLES) 3 2 4
            91 type=213 (ANGLES) 3 2 5
            92 type=213 (ANGLES) 2 5 6
            93 type=213 (ANGLES) 1 2 3
            94 type=213 (ANGLES) 1 2 4
            95 type=235 (ANGLES) 0 1 2
            96 type=213 (ANGLES) 60 59 61
            97 type=235 (ANGLES) 59 61 62
            98 type=213 (ANGLES) 58 57 59
            99 type=213 (ANGLES) 58 57 63
            100 type=213 (ANGLES) 57 59 60
            101 type=235 (ANGLES) 57 63 64
            102 type=236 (ANGLES) 54 53 55
            103 type=236 (ANGLES) 52 53 54
            104 type=237 (ANGLES) 50 49 51
            105 type=238 (ANGLES) 48 49 50
            106 type=238 (ANGLES) 48 49 51
            107 type=239 (ANGLES) 45 44 46
            108 type=239 (ANGLES) 43 44 45
            109 type=213 (ANGLES) 42 41 43
            110 type=213 (ANGLES) 42 41 59
            111 type=213 (ANGLES) 41 59 60
            112 type=213 (ANGLES) 40 41 42
            113 type=213 (ANGLES) 39 38 40
            114 type=213 (ANGLES) 39 38 57
            115 type=213 (ANGLES) 38 57 58
            116 type=213 (ANGLES) 37 35 38
            117 type=240 (ANGLES) 36 35 37
            118 type=213 (ANGLES) 36 35 38
            119 type=213 (ANGLES) 35 38 39
            120 type=213 (ANGLES) 34 35 36
            121 type=213 (ANGLES) 34 35 37
      Proper Dih.:
         nr: 1075
         iatoms:
            0 type=241 (PDIHS) 30 31 34 35
            1 type=242 (PDIHS) 30 31 34 35
            2 type=243 (PDIHS) 30 31 34 35
            3 type=244 (PDIHS) 28 26 24 30
            4 type=245 (PDIHS) 28 26 24 30
            5 type=246 (PDIHS) 26 24 30 31
            6 type=247 (PDIHS) 24 30 31 32
            7 type=247 (PDIHS) 24 30 31 33
            8 type=248 (PDIHS) 24 30 31 34
            9 type=247 (PDIHS) 24 30 31 34
            10 type=249 (PDIHS) 19 15 14 23
            11 type=250 (PDIHS) 19 20 22 23
            12 type=249 (PDIHS) 16 15 14 23
            13 type=251 (PDIHS) 16 15 19 20
            14 type=252 (PDIHS) 15 14 23 22
            15 type=250 (PDIHS) 15 19 20 22
            16 type=251 (PDIHS) 14 15 19 20
            17 type=253 (PDIHS) 14 23 22 20
            18 type=254 (PDIHS) 13 11 10 23
            19 type=249 (PDIHS) 13 14 15 16
            20 type=249 (PDIHS) 13 14 15 19
            21 type=252 (PDIHS) 13 14 23 22
            22 type=255 (PDIHS) 11 10 23 14
            23 type=255 (PDIHS) 11 10 23 22
            24 type=256 (PDIHS) 11 13 14 15
            25 type=256 (PDIHS) 11 13 14 23
            26 type=257 (PDIHS) 10 8 26 24
            27 type=257 (PDIHS) 10 8 26 28
            28 type=258 (PDIHS) 10 11 13 14
            29 type=252 (PDIHS) 10 23 14 13
            30 type=252 (PDIHS) 10 23 14 15
            31 type=253 (PDIHS) 10 23 22 20
            32 type=259 (PDIHS) 8 7 5 24
            33 type=260 (PDIHS) 8 7 5 24
            34 type=254 (PDIHS) 8 10 11 13
            35 type=255 (PDIHS) 8 10 23 14
            36 type=255 (PDIHS) 8 10 23 22
            37 type=257 (PDIHS) 8 26 24 30
            38 type=257 (PDIHS) 7 5 24 26
            39 type=244 (PDIHS) 7 5 24 30
            40 type=245 (PDIHS) 7 5 24 30
            41 type=261 (PDIHS) 7 8 10 11
            42 type=262 (PDIHS) 7 8 10 11
            43 type=263 (PDIHS) 7 8 10 11
            44 type=264 (PDIHS) 7 8 10 11
            45 type=257 (PDIHS) 7 8 26 24
            46 type=244 (PDIHS) 7 8 26 28
            47 type=245 (PDIHS) 7 8 26 28
            48 type=265 (PDIHS) 5 7 8 10
            49 type=260 (PDIHS) 5 7 8 10
            50 type=259 (PDIHS) 5 7 8 26
            51 type=260 (PDIHS) 5 7 8 26
            52 type=266 (PDIHS) 5 24 26 8
            53 type=267 (PDIHS) 5 24 26 8
            54 type=268 (PDIHS) 5 24 26 8
            55 type=257 (PDIHS) 5 24 26 28
            56 type=246 (PDIHS) 5 24 30 31
            57 type=259 (PDIHS) 2 5 7 8
            58 type=260 (PDIHS) 2 5 7 8
            59 type=266 (PDIHS) 2 5 24 26
            60 type=267 (PDIHS) 2 5 24 26
            61 type=268 (PDIHS) 2 5 24 26
            62 type=257 (PDIHS) 2 5 24 30
            63 type=257 (PDIHS) 1 2 5 7
            64 type=269 (PDIHS) 1 2 5 24
            65 type=270 (PDIHS) 1 2 5 24
            66 type=271 (PDIHS) 1 2 5 24
            67 type=244 (PDIHS) 61 59 57 63
            68 type=245 (PDIHS) 61 59 57 63
            69 type=249 (PDIHS) 52 48 47 56
            70 type=250 (PDIHS) 52 53 55 56
            71 type=249 (PDIHS) 49 48 47 56
            72 type=251 (PDIHS) 49 48 52 53
            73 type=252 (PDIHS) 48 47 56 55
            74 type=250 (PDIHS) 48 52 53 55
            75 type=251 (PDIHS) 47 48 52 53
            76 type=253 (PDIHS) 47 56 55 53
            77 type=254 (PDIHS) 46 44 43 56
            78 type=249 (PDIHS) 46 47 48 49
            79 type=249 (PDIHS) 46 47 48 52
            80 type=252 (PDIHS) 46 47 56 55
            81 type=255 (PDIHS) 44 43 56 47
            82 type=255 (PDIHS) 44 43 56 55
            83 type=256 (PDIHS) 44 46 47 48
            84 type=256 (PDIHS) 44 46 47 56
            85 type=257 (PDIHS) 43 41 59 57
            86 type=257 (PDIHS) 43 41 59 61
            87 type=258 (PDIHS) 43 44 46 47
            88 type=252 (PDIHS) 43 56 47 46
            89 type=252 (PDIHS) 43 56 47 48
            90 type=253 (PDIHS) 43 56 55 53
            91 type=259 (PDIHS) 41 40 38 57
            92 type=260 (PDIHS) 41 40 38 57
            93 type=254 (PDIHS) 41 43 44 46
            94 type=255 (PDIHS) 41 43 56 47
            95 type=255 (PDIHS) 41 43 56 55
            96 type=257 (PDIHS) 41 59 57 63
            97 type=257 (PDIHS) 40 38 57 59
            98 type=244 (PDIHS) 40 38 57 63
            99 type=245 (PDIHS) 40 38 57 63
            100 type=261 (PDIHS) 40 41 43 44
            101 type=262 (PDIHS) 40 41 43 44
            102 type=263 (PDIHS) 40 41 43 44
            103 type=264 (PDIHS) 40 41 43 44
            104 type=257 (PDIHS) 40 41 59 57
            105 type=244 (PDIHS) 40 41 59 61
            106 type=245 (PDIHS) 40 41 59 61
            107 type=265 (PDIHS) 38 40 41 43
            108 type=260 (PDIHS) 38 40 41 43
            109 type=259 (PDIHS) 38 40 41 59
            110 type=260 (PDIHS) 38 40 41 59
            111 type=266 (PDIHS) 38 57 59 41
            112 type=267 (PDIHS) 38 57 59 41
            113 type=268 (PDIHS) 38 57 59 41
            114 type=257 (PDIHS) 38 57 59 61
            115 type=259 (PDIHS) 35 38 40 41
            116 type=260 (PDIHS) 35 38 40 41
            117 type=266 (PDIHS) 35 38 57 59
            118 type=267 (PDIHS) 35 38 57 59
            119 type=268 (PDIHS) 35 38 57 59
            120 type=257 (PDIHS) 35 38 57 63
            121 type=257 (PDIHS) 34 35 38 40
            122 type=269 (PDIHS) 34 35 38 57
            123 type=270 (PDIHS) 34 35 38 57
            124 type=271 (PDIHS) 34 35 38 57
            125 type=247 (PDIHS) 33 31 34 35
            126 type=247 (PDIHS) 32 31 34 35
            127 type=246 (PDIHS) 31 34 35 38
            128 type=272 (PDIHS) 27 26 24 30
            129 type=273 (PDIHS) 27 26 28 29
            130 type=257 (PDIHS) 25 24 26 27
            131 type=272 (PDIHS) 25 24 26 28
            132 type=246 (PDIHS) 25 24 30 31
            133 type=272 (PDIHS) 24 26 28 29
            134 type=274 (PDIHS) 24 26 28 29
            135 type=250 (PDIHS) 21 20 22 23
            136 type=275 (PDIHS) 18 16 15 19
            137 type=275 (PDIHS) 17 16 15 19
            138 type=250 (PDIHS) 15 19 20 21
            139 type=275 (PDIHS) 14 15 16 17
            140 type=275 (PDIHS) 14 15 16 18
            141 type=254 (PDIHS) 12 11 10 23
            142 type=258 (PDIHS) 12 11 13 14
            143 type=257 (PDIHS) 10 8 26 27
            144 type=257 (PDIHS) 9 8 26 24
            145 type=257 (PDIHS) 9 8 26 27
            146 type=257 (PDIHS) 9 8 26 28
            147 type=254 (PDIHS) 8 10 11 12
            148 type=257 (PDIHS) 8 26 24 25
            149 type=272 (PDIHS) 8 26 28 29
            150 type=274 (PDIHS) 8 26 28 29
            151 type=272 (PDIHS) 7 5 24 25
            152 type=272 (PDIHS) 7 8 26 27
            153 type=246 (PDIHS) 6 5 7 8
            154 type=257 (PDIHS) 6 5 24 25
            155 type=257 (PDIHS) 6 5 24 26
            156 type=272 (PDIHS) 6 5 24 30
            157 type=246 (PDIHS) 5 7 8 9
            158 type=257 (PDIHS) 5 24 26 27
            159 type=257 (PDIHS) 4 2 5 6
            160 type=272 (PDIHS) 4 2 5 7
            161 type=257 (PDIHS) 4 2 5 24
            162 type=257 (PDIHS) 3 2 5 6
            163 type=272 (PDIHS) 3 2 5 7
            164 type=257 (PDIHS) 3 2 5 24
            165 type=257 (PDIHS) 2 5 24 25
            166 type=272 (PDIHS) 1 2 5 6
            167 type=273 (PDIHS) 0 1 2 3
            168 type=273 (PDIHS) 0 1 2 4
            169 type=273 (PDIHS) 0 1 2 5
            170 type=272 (PDIHS) 60 59 57 63
            171 type=273 (PDIHS) 60 59 61 62
            172 type=272 (PDIHS) 59 57 63 64
            173 type=274 (PDIHS) 59 57 63 64
            174 type=257 (PDIHS) 58 57 59 60
            175 type=272 (PDIHS) 58 57 59 61
            176 type=273 (PDIHS) 58 57 63 64
            177 type=272 (PDIHS) 57 59 61 62
            178 type=274 (PDIHS) 57 59 61 62
            179 type=250 (PDIHS) 54 53 55 56
            180 type=275 (PDIHS) 51 49 48 52
            181 type=275 (PDIHS) 50 49 48 52
            182 type=250 (PDIHS) 48 52 53 54
            183 type=275 (PDIHS) 47 48 49 50
            184 type=275 (PDIHS) 47 48 49 51
            185 type=254 (PDIHS) 45 44 43 56
            186 type=258 (PDIHS) 45 44 46 47
            187 type=257 (PDIHS) 43 41 59 60
            188 type=257 (PDIHS) 42 41 59 57
            189 type=257 (PDIHS) 42 41 59 60
            190 type=257 (PDIHS) 42 41 59 61
            191 type=254 (PDIHS) 41 43 44 45
            192 type=257 (PDIHS) 41 59 57 58
            193 type=272 (PDIHS) 41 59 61 62
            194 type=274 (PDIHS) 41 59 61 62
            195 type=272 (PDIHS) 40 38 57 58
            196 type=272 (PDIHS) 40 41 59 60
            197 type=246 (PDIHS) 39 38 40 41
            198 type=257 (PDIHS) 39 38 57 58
            199 type=257 (PDIHS) 39 38 57 59
            200 type=272 (PDIHS) 39 38 57 63
            201 type=246 (PDIHS) 38 40 41 42
            202 type=257 (PDIHS) 38 57 59 60
            203 type=272 (PDIHS) 38 57 63 64
            204 type=274 (PDIHS) 38 57 63 64
            205 type=257 (PDIHS) 37 35 38 39
            206 type=272 (PDIHS) 37 35 38 40
            207 type=257 (PDIHS) 37 35 38 57
            208 type=257 (PDIHS) 36 35 38 39
            209 type=272 (PDIHS) 36 35 38 40
            210 type=257 (PDIHS) 36 35 38 57
            211 type=257 (PDIHS) 35 38 57 58
            212 type=272 (PDIHS) 34 35 38 39
            213 type=246 (PDIHS) 31 34 35 36
            214 type=246 (PDIHS) 31 34 35 37
      Improper Dih.:
         nr: 50
         iatoms:
            0 type=276 (PIDIHS) 14 16 15 19
            1 type=277 (PIDIHS) 23 11 10 8
            2 type=276 (PIDIHS) 47 49 48 52
            3 type=277 (PIDIHS) 44 56 43 41
            4 type=276 (PIDIHS) 19 22 20 21
            5 type=277 (PIDIHS) 15 17 16 18
            6 type=276 (PIDIHS) 10 13 11 12
            7 type=276 (PIDIHS) 52 55 53 54
            8 type=277 (PIDIHS) 48 50 49 51
            9 type=276 (PIDIHS) 43 46 44 45
      LJ-14:
         nr: 474
         iatoms:
            0 type=278 (LJ14) 30 35
            1 type=279 (LJ14) 28 30
            2 type=280 (LJ14) 26 31
            3 type=281 (LJ14) 24 32
            4 type=281 (LJ14) 24 33
            5 type=278 (LJ14) 24 34
            6 type=282 (LJ14) 23 26
            7 type=283 (LJ14) 19 23
            8 type=283 (LJ14) 16 23
            9 type=283 (LJ14) 16 20
            10 type=283 (LJ14) 15 22
            11 type=284 (LJ14) 14 20
            12 type=285 (LJ14) 13 16
            13 type=285 (LJ14) 13 19
            14 type=285 (LJ14) 13 22
            15 type=282 (LJ14) 11 26
            16 type=283 (LJ14) 11 22
            17 type=284 (LJ14) 11 15
            18 type=286 (LJ14) 10 24
            19 type=287 (LJ14) 10 28
            20 type=283 (LJ14) 10 15
            21 type=283 (LJ14) 10 20
            22 type=286 (LJ14) 8 13
            23 type=282 (LJ14) 8 14
            24 type=286 (LJ14) 8 22
            25 type=278 (LJ14) 8 30
            26 type=288 (LJ14) 7 30
            27 type=289 (LJ14) 7 11
            28 type=289 (LJ14) 7 23
            29 type=279 (LJ14) 7 28
            30 type=286 (LJ14) 5 10
            31 type=290 (LJ14) 5 28
            32 type=280 (LJ14) 5 31
            33 type=291 (LJ14) 2 8
            34 type=291 (LJ14) 2 26
            35 type=278 (LJ14) 2 30
            36 type=279 (LJ14) 1 7
            37 type=290 (LJ14) 1 24
            38 type=292 (LJ14) 61 63
            39 type=282 (LJ14) 56 59
            40 type=283 (LJ14) 52 56
            41 type=283 (LJ14) 49 56
            42 type=283 (LJ14) 49 53
            43 type=283 (LJ14) 48 55
            44 type=284 (LJ14) 47 53
            45 type=285 (LJ14) 46 49
            46 type=285 (LJ14) 46 52
            47 type=285 (LJ14) 46 55
            48 type=282 (LJ14) 44 59
            49 type=283 (LJ14) 44 55
            50 type=284 (LJ14) 44 48
            51 type=286 (LJ14) 43 57
            52 type=287 (LJ14) 43 61
            53 type=283 (LJ14) 43 48
            54 type=283 (LJ14) 43 53
            55 type=286 (LJ14) 41 46
            56 type=282 (LJ14) 41 47
            57 type=286 (LJ14) 41 55
            58 type=290 (LJ14) 41 63
            59 type=279 (LJ14) 40 63
            60 type=289 (LJ14) 40 44
            61 type=289 (LJ14) 40 56
            62 type=279 (LJ14) 40 61
            63 type=286 (LJ14) 38 43
            64 type=290 (LJ14) 38 61
            65 type=291 (LJ14) 35 41
            66 type=291 (LJ14) 35 59
            67 type=290 (LJ14) 35 63
            68 type=288 (LJ14) 34 40
            69 type=278 (LJ14) 34 57
            70 type=281 (LJ14) 33 35
            71 type=281 (LJ14) 32 35
            72 type=280 (LJ14) 31 38
            73 type=293 (LJ14) 27 30
            74 type=294 (LJ14) 27 29
            75 type=295 (LJ14) 25 27
            76 type=296 (LJ14) 25 28
            77 type=297 (LJ14) 25 31
            78 type=294 (LJ14) 24 29
            79 type=298 (LJ14) 21 23
            80 type=299 (LJ14) 18 19
            81 type=299 (LJ14) 17 19
            82 type=298 (LJ14) 15 21
            83 type=300 (LJ14) 14 17
            84 type=300 (LJ14) 14 18
            85 type=298 (LJ14) 12 23
            86 type=298 (LJ14) 12 14
            87 type=301 (LJ14) 10 27
            88 type=302 (LJ14) 9 11
            89 type=302 (LJ14) 9 23
            90 type=303 (LJ14) 9 24
            91 type=304 (LJ14) 9 27
            92 type=305 (LJ14) 9 28
            93 type=306 (LJ14) 8 12
            94 type=307 (LJ14) 8 25
            95 type=294 (LJ14) 8 29
            96 type=293 (LJ14) 7 25
            97 type=293 (LJ14) 7 27
            98 type=307 (LJ14) 6 8
            99 type=295 (LJ14) 6 25
            100 type=307 (LJ14) 6 26
            101 type=293 (LJ14) 6 30
            102 type=303 (LJ14) 5 9
            103 type=307 (LJ14) 5 27
            104 type=295 (LJ14) 4 6
            105 type=293 (LJ14) 4 7
            106 type=307 (LJ14) 4 24
            107 type=295 (LJ14) 3 6
            108 type=293 (LJ14) 3 7
            109 type=307 (LJ14) 3 24
            110 type=307 (LJ14) 2 25
            111 type=296 (LJ14) 1 6
            112 type=294 (LJ14) 0 3
            113 type=294 (LJ14) 0 4
            114 type=294 (LJ14) 0 5
            115 type=296 (LJ14) 60 63
            116 type=294 (LJ14) 60 62
            117 type=294 (LJ14) 59 64
            118 type=295 (LJ14) 58 60
            119 type=296 (LJ14) 58 61
            120 type=294 (LJ14) 58 64
            121 type=294 (LJ14) 57 62
            122 type=298 (LJ14) 54 56
            123 type=299 (LJ14) 51 52
            124 type=299 (LJ14) 50 52
            125 type=298 (LJ14) 48 54
            126 type=300 (LJ14) 47 50
            127 type=300 (LJ14) 47 51
            128 type=298 (LJ14) 45 56
            129 type=298 (LJ14) 45 47
            130 type=301 (LJ14) 43 60
            131 type=302 (LJ14) 42 44
            132 type=302 (LJ14) 42 56
            133 type=303 (LJ14) 42 57
            134 type=304 (LJ14) 42 60
            135 type=305 (LJ14) 42 61
            136 type=306 (LJ14) 41 45
            137 type=307 (LJ14) 41 58
            138 type=294 (LJ14) 41 62
            139 type=293 (LJ14) 40 58
            140 type=293 (LJ14) 40 60
            141 type=307 (LJ14) 39 41
            142 type=295 (LJ14) 39 58
            143 type=307 (LJ14) 39 59
            144 type=296 (LJ14) 39 63
            145 type=303 (LJ14) 38 42
            146 type=307 (LJ14) 38 60
            147 type=294 (LJ14) 38 64
            148 type=295 (LJ14) 37 39
            149 type=293 (LJ14) 37 40
            150 type=307 (LJ14) 37 57
            151 type=295 (LJ14) 36 39
            152 type=293 (LJ14) 36 40
            153 type=307 (LJ14) 36 57
            154 type=307 (LJ14) 35 58
            155 type=293 (LJ14) 34 39
            156 type=297 (LJ14) 31 36
            157 type=297 (LJ14) 31 37
      Constraint:
         nr: 72
         iatoms:
            0 type=308 (CONSTR) 28 29
            1 type=309 (CONSTR) 26 27
            2 type=309 (CONSTR) 24 25
            3 type=310 (CONSTR) 20 21
            4 type=311 (CONSTR) 16 17
            5 type=311 (CONSTR) 16 18
            6 type=310 (CONSTR) 11 12
            7 type=309 (CONSTR) 8 9
            8 type=309 (CONSTR) 5 6
            9 type=309 (CONSTR) 2 3
            10 type=309 (CONSTR) 2 4
            11 type=308 (CONSTR) 0 1
            12 type=308 (CONSTR) 63 64
            13 type=308 (CONSTR) 61 62
            14 type=309 (CONSTR) 59 60
            15 type=309 (CONSTR) 57 58
            16 type=310 (CONSTR) 53 54
            17 type=311 (CONSTR) 49 50
            18 type=311 (CONSTR) 49 51
            19 type=310 (CONSTR) 44 45
            20 type=309 (CONSTR) 41 42
            21 type=309 (CONSTR) 38 39
            22 type=309 (CONSTR) 35 36
            23 type=309 (CONSTR) 35 37
   moltype (1):
      name="Na+"
      atoms:
         atom (1):
            atom[     0]={type= 12, typeB= 12, ptype=    Atom, m= 2.29900e+01, q= 1.00000e+00, mB= 2.29900e+01, qB= 1.00000e+00, resind=    0, atomnumber= 11}
         atom (1):
            atom[0]={name="Na+"}
         type (1):
            type[0]={name="Na+",nameB="Na+"}
         residue (1):
            residue[0]={name="Na+", nr=1, ic=' '}
      cgs:
         nr=1
         cgs[0]={0..0}
      excls:
         nr=1
         nra=1
         excls[0][0..0]={0}
   moltype (2):
      name="Cl-"
      atoms:
         atom (1):
            atom[     0]={type= 13, typeB= 13, ptype=    Atom, m= 3.54500e+01, q=-1.00000e+00, mB= 3.54500e+01, qB=-1.00000e+00, resind=    0, atomnumber= 17}
         atom (1):
            atom[0]={name="Cl-"}
         type (1):
            type[0]={name="Cl-",nameB="Cl-"}
         residue (1):
            residue[0]={name="Cl-", nr=1, ic=' '}
      cgs:
         nr=1
         cgs[0]={0..0}
      excls:
         nr=1
         nra=1
         excls[0][0..0]={0}
grp[T-Coupling  ] nr=1, name=[ System]
grp[Energy Mon. ] nr=1, name=[ rest]
grp[Acceleration] nr=1, name=[ rest]
grp[Freeze      ] nr=1, name=[ rest]
grp[User1       ] nr=1, name=[ rest]
grp[User2       ] nr=1, name=[ rest]
grp[VCM         ] nr=1, name=[ rest]
grp[Compressed X] nr=1, name=[ rest]
grp[Or. Res. Fit] nr=1, name=[ rest]
grp[QMMM        ] nr=1, name=[ rest]
   grpname (12):
      grpname[0]={name="System"}
      grpname[1]={name="Other"}
      grpname[2]={name="A5"}
      grpname[3]={name="A3"}
      grpname[4]={name="Na+"}
      grpname[5]={name="Cl-"}
      grpname[6]={name="Ion"}
      grpname[7]={name="A5"}
      grpname[8]={name="A3"}
      grpname[9]={name="Na+"}
      grpname[10]={name="Cl-"}
      grpname[11]={name="rest"}
   groups           T-Cou Energ Accel Freez User1 User2   VCM Compr Or. R  QMMM
   allocated            0     0     0     0     0     0     0     0     0     0
   groupnr[    *] =    0     0     0     0     0     0     0     0     0     0 
box (3x3):
   box[    0]={ 3.15944e+00,  0.00000e+00,  0.00000e+00}
   box[    1]={ 0.00000e+00,  3.20099e+00,  0.00000e+00}
   box[    2]={ 0.00000e+00,  0.00000e+00,  3.22235e+00}
box_rel (3x3):
   box_rel[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   box_rel[    1]={ 0.00000e+00,  1.01315e+00,  0.00000e+00}
   box_rel[    2]={ 0.00000e+00,  0.00000e+00,  1.01991e+00}
boxv (3x3):
   boxv[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   boxv[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   boxv[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
pres_prev (3x3):
   pres_prev[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   pres_prev[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   pres_prev[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
svir_prev (3x3):
   svir_prev[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   svir_prev[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   svir_prev[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
fvir_prev (3x3):
   fvir_prev[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   fvir_prev[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   fvir_prev[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
nosehoover_xi: not available
x (76x3):
   x[    0]={ 1.53700e+00,  1.22800e+00,  1.77600e+00}
   x[    1]={ 1.57100e+00,  1.13800e+00,  1.77300e+00}
   x[    2]={ 1.51200e+00,  1.08400e+00,  1.65700e+00}
   x[    3]={ 1.41900e+00,  1.03100e+00,  1.68000e+00}
   x[    4]={ 1.58000e+00,  1.01300e+00,  1.61100e+00}
   x[    5]={ 1.47100e+00,  1.20700e+00,  1.57000e+00}
   x[    6]={ 1.41500e+00,  1.17000e+00,  1.48400e+00}
   x[    7]={ 1.38600e+00,  1.27900e+00,  1.64400e+00}
   x[    8]={ 1.38200e+00,  1.40700e+00,  1.59600e+00}
   x[    9]={ 1.29400e+00,  1.43400e+00,  1.53800e+00}
   x[   10]={ 1.37000e+00,  1.50700e+00,  1.70300e+00}
   x[   11]={ 1.25100e+00,  1.57000e+00,  1.73500e+00}
   x[   12]={ 1.16500e+00,  1.57100e+00,  1.66900e+00}
   x[   13]={ 1.24500e+00,  1.62400e+00,  1.85500e+00}
   x[   14]={ 1.37000e+00,  1.59600e+00,  1.91100e+00}
   x[   15]={ 1.43600e+00,  1.62800e+00,  2.02800e+00}
   x[   16]={ 1.38500e+00,  1.67800e+00,  2.13800e+00}
   x[   17]={ 1.44900e+00,  1.69100e+00,  2.21500e+00}
   x[   18]={ 1.29100e+00,  1.71700e+00,  2.13500e+00}
   x[   19]={ 1.56000e+00,  1.58500e+00,  2.05400e+00}
   x[   20]={ 1.62400e+00,  1.51400e+00,  1.96200e+00}
   x[   21]={ 1.71800e+00,  1.47100e+00,  1.99200e+00}
   x[   22]={ 1.57200e+00,  1.46900e+00,  1.84600e+00}
   x[   23]={ 1.44400e+00,  1.51700e+00,  1.82100e+00}
   x[   24]={ 1.58500e+00,  1.30200e+00,  1.53500e+00}
   x[   25]={ 1.64900e+00,  1.31400e+00,  1.62200e+00}
   x[   26]={ 1.50400e+00,  1.42700e+00,  1.50800e+00}
   x[   27]={ 1.56100e+00,  1.51500e+00,  1.53700e+00}
   x[   28]={ 1.46400e+00,  1.43100e+00,  1.37200e+00}
   x[   29]={ 1.53100e+00,  1.37900e+00,  1.32700e+00}
   x[   30]={ 1.65700e+00,  1.26700e+00,  1.42500e+00}
   x[   31]={ 1.80800e+00,  1.32200e+00,  1.40800e+00}
   x[   32]={ 1.85600e+00,  1.25900e+00,  1.28500e+00}
   x[   33]={ 1.88000e+00,  1.30700e+00,  1.53600e+00}
   x[   34]={ 1.79200e+00,  1.47700e+00,  1.39200e+00}
   x[   35]={ 1.80800e+00,  1.53900e+00,  1.26500e+00}
   x[   36]={ 1.73900e+00,  1.48600e+00,  1.20000e+00}
   x[   37]={ 1.91000e+00,  1.52900e+00,  1.22800e+00}
   x[   38]={ 1.76200e+00,  1.68600e+00,  1.27400e+00}
   x[   39]={ 1.73100e+00,  1.72200e+00,  1.17600e+00}
   x[   40]={ 1.64400e+00,  1.69100e+00,  1.35200e+00}
   x[   41]={ 1.63700e+00,  1.82100e+00,  1.40300e+00}
   x[   42]={ 1.55900e+00,  1.87800e+00,  1.35200e+00}
   x[   43]={ 1.62000e+00,  1.80800e+00,  1.54700e+00}
   x[   44]={ 1.70800e+00,  1.76300e+00,  1.63500e+00}
   x[   45]={ 1.78200e+00,  1.68900e+00,  1.60900e+00}
   x[   46]={ 1.68900e+00,  1.79600e+00,  1.76100e+00}
   x[   47]={ 1.56800e+00,  1.86600e+00,  1.75600e+00}
   x[   48]={ 1.48200e+00,  1.92300e+00,  1.85100e+00}
   x[   49]={ 1.50900e+00,  1.94300e+00,  1.97700e+00}
   x[   50]={ 1.45800e+00,  2.00500e+00,  2.03800e+00}
   x[   51]={ 1.58200e+00,  1.89100e+00,  2.02400e+00}
   x[   52]={ 1.37600e+00,  1.99500e+00,  1.81100e+00}
   x[   53]={ 1.35300e+00,  1.99900e+00,  1.68100e+00}
   x[   54]={ 1.26300e+00,  2.04800e+00,  1.64600e+00}
   x[   55]={ 1.41500e+00,  1.93800e+00,  1.58100e+00}
   x[   56]={ 1.52500e+00,  1.87300e+00,  1.62600e+00}
   x[   57]={ 1.86300e+00,  1.78100e+00,  1.33900e+00}
   x[   58]={ 1.91500e+00,  1.73100e+00,  1.42000e+00}
   x[   59]={ 1.77400e+00,  1.89700e+00,  1.37800e+00}
   x[   60]={ 1.80800e+00,  1.95000e+00,  1.46700e+00}
   x[   61]={ 1.75300e+00,  1.98200e+00,  1.27800e+00}
   x[   62]={ 1.76100e+00,  1.93900e+00,  1.19200e+00}
   x[   63]={ 1.96500e+00,  1.82200e+00,  1.24300e+00}
   x[   64]={ 1.99000e+00,  1.90800e+00,  1.27700e+00}
   x[   65]={ 1.74800e+00,  2.62100e+00,  6.35000e-01}
   x[   66]={ 1.94800e+00,  1.12000e+00,  1.86000e+00}
   x[   67]={ 4.43000e-01,  6.92000e-01,  6.93000e-01}
   x[   68]={ 7.86000e-01,  4.40000e-01,  1.36600e+00}
   x[   69]={ 2.66000e-01,  2.93600e+00,  1.64900e+00}
   x[   70]={ 1.46100e+00,  2.95600e+00,  2.08000e+00}
   x[   71]={ 2.05500e+00,  1.23000e-01,  1.13500e+00}
   x[   72]={ 1.70600e+00,  2.96100e+00,  1.60300e+00}
   x[   73]={ 2.54400e+00,  2.04100e+00,  1.90000e+00}
   x[   74]={ 5.60000e-02,  2.73400e+00,  2.68000e+00}
   x[   75]={ 1.08300e+00,  2.62300e+00,  1.96800e+00}
v (76x3):
   v[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    3]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    4]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    5]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    6]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    7]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    8]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[    9]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   10]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   11]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   12]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   13]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   14]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   15]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   16]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   17]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   18]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   19]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   20]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   21]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   22]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   23]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   24]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   25]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   26]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   27]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   28]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   29]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   30]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   31]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   32]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   33]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   34]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   35]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   36]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   37]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   38]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   39]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   40]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   41]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   42]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   43]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   44]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   45]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   46]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   47]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   48]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   49]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   50]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   51]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   52]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   53]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   54]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   55]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   56]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   57]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   58]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   59]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   60]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   61]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   62]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   63]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   64]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   65]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   66]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   67]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   68]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   69]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   70]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   71]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   72]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   73]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   74]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   v[   75]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
Group statistics
T-Coupling  :      76  (total 76 atoms)
Energy Mon. :      76  (total 76 atoms)
Acceleration:      76  (total 76 atoms)
Freeze      :      76  (total 76 atoms)
User1       :      76  (total 76 atoms)
User2       :      76  (total 76 atoms)
VCM         :      76  (total 76 atoms)
Compressed X:      76  (total 76 atoms)
Or. Res. Fit:      76  (total 76 atoms)
QMMM        :      76  (total 76 atoms)
