269 # CELL(abcABC): 14.57000 14.57000 14.57000 90.00000 90.00000 90.00000 Step: 73680 Bead: 0 positions{angstrom} cell{angstrom} S 7.23298e+00 6.97473e+00 7.87315e+00 O 6.83113e+00 8.20418e+00 7.31032e+00 O 6.23285e+00 5.99717e+00 8.02514e+00 C 8.55010e+00 6.32648e+00 6.85579e+00 O 7.83092e+00 7.27700e+00 9.23359e+00 H 9.33054e+00 5.99933e+00 7.57394e+00 H 8.95024e+00 7.17080e+00 6.22915e+00 H 8.17126e+00 5.45920e+00 6.33452e+00 H 7.29861e+00 6.97480e+00 9.98304e+00 C 8.84216e+00 9.64918e+00 6.65027e-01 C 8.77398e+00 9.56611e+00 2.04374e+00 C 1.01810e+01 9.63545e+00 1.60189e-01 C 1.13147e+01 9.54405e+00 1.00187e+00 C 1.12336e+01 9.52086e+00 2.41264e+00 C 9.89621e+00 9.43689e+00 2.93177e+00 O 9.60383e+00 9.11962e+00 4.16691e+00 H 8.64154e+00 8.92036e+00 4.29681e+00 H 7.75711e+00 9.36569e+00 2.53744e+00 H 7.93096e+00 9.77063e+00 8.08031e-02 H 1.04227e+01 9.71334e+00 -8.89386e-01 H 1.23254e+01 9.45840e+00 5.76306e-01 H 1.19884e+01 9.43528e+00 3.10983e+00 C 3.86831e+00 1.28520e+01 -5.55162e-01 C 2.99007e+00 1.36384e+01 2.00697e-01 C 5.16767e+00 1.33103e+01 -8.14419e-01 C 5.64531e+00 1.44872e+01 -3.82402e-01 C 4.75091e+00 1.52306e+01 3.30234e-01 C 3.39342e+00 1.49206e+01 5.60467e-01 O 2.56065e+00 1.58566e+01 1.10773e+00 H 1.66867e+00 1.55805e+01 7.96732e-01 H 2.00324e+00 1.33177e+01 4.61770e-01 H 3.68509e+00 1.18101e+01 -7.72578e-01 H 5.94705e+00 1.26605e+01 -1.31526e+00 H 6.65911e+00 1.49056e+01 -5.81817e-01 H 5.14952e+00 1.61806e+01 5.58647e-01 C 3.98171e-01 2.21851e-01 5.36071e+00 C -3.11464e-01 1.21926e+00 5.97329e+00 C 1.55477e+00 4.76266e-01 4.65326e+00 C 1.89712e+00 1.77556e+00 4.52235e+00 C 1.30832e+00 2.78880e+00 5.25574e+00 C 9.47396e-02 2.54465e+00 5.91387e+00 O -5.92830e-01 3.45660e+00 6.56855e+00 H -1.30492e-01 4.23501e+00 6.85103e+00 H -1.15928e+00 8.84877e-01 6.66241e+00 H 3.00043e-01 -8.92830e-01 5.54418e+00 H 2.16308e+00 -2.56436e-01 4.12250e+00 H 2.86549e+00 2.06188e+00 4.02500e+00 H 1.53684e+00 3.84654e+00 5.14962e+00 C 1.20786e+00 4.49936e+00 1.09734e+01 C 1.06622e+00 4.42261e+00 1.23100e+01 C 2.03026e+00 3.61689e+00 1.02696e+01 C 2.64385e+00 2.54964e+00 1.09228e+01 C 2.51477e+00 2.50010e+00 1.23603e+01 C 1.83154e+00 3.53269e+00 1.30035e+01 O 1.71715e+00 3.52870e+00 1.43716e+01 H 2.20641e+00 2.73801e+00 1.47031e+01 H 5.77805e-01 5.19739e+00 1.28007e+01 H 6.77386e-01 5.26091e+00 1.03702e+01 H 2.09492e+00 3.63990e+00 9.21858e+00 H 3.22197e+00 1.87430e+00 1.03007e+01 H 2.97610e+00 1.72942e+00 1.29872e+01 C 5.58457e+00 1.31854e+01 9.88540e+00 C 6.89345e+00 1.27866e+01 1.00979e+01 C 5.19572e+00 1.44636e+01 1.02001e+01 C 6.07472e+00 1.53271e+01 1.07461e+01 C 7.42412e+00 1.49560e+01 1.10471e+01 C 7.83397e+00 1.37096e+01 1.06307e+01 O 9.07156e+00 1.32162e+01 1.07436e+01 H 9.52161e+00 1.36538e+01 1.14608e+01 H 7.18353e+00 1.17708e+01 9.99552e+00 H 4.90055e+00 1.24621e+01 9.45701e+00 H 4.16440e+00 1.48161e+01 1.00831e+01 H 5.73294e+00 1.63455e+01 1.09594e+01 H 7.99093e+00 1.56517e+01 1.16122e+01 C 5.69742e-01 1.32698e+01 8.98685e+00 C -3.20373e-01 1.39080e+01 9.81795e+00 C 1.85533e+00 1.29607e+01 9.44586e+00 C 2.25871e+00 1.31985e+01 1.07501e+01 C 1.32114e+00 1.37185e+01 1.15803e+01 C 9.31588e-02 1.41643e+01 1.10801e+01 O -6.88364e-01 1.48874e+01 1.18907e+01 H -1.49151e+00 1.52127e+01 1.14945e+01 H -1.22069e+00 1.42932e+01 9.42712e+00 H 2.59992e-01 1.28481e+01 8.04931e+00 H 2.59554e+00 1.25616e+01 8.74771e+00 H 3.19125e+00 1.28872e+01 1.10598e+01 H 1.52780e+00 1.40869e+01 1.25855e+01 C 5.47724e+00 1.02101e+00 6.30838e+00 C 5.37636e+00 2.37054e+00 6.54550e+00 C 4.54542e+00 1.25675e-01 6.81671e+00 C 3.33954e+00 6.01135e-01 7.22438e+00 C 3.16064e+00 1.96240e+00 7.45805e+00 C 4.15473e+00 2.86525e+00 7.06027e+00 O 4.00869e+00 4.20704e+00 7.33056e+00 H 4.81636e+00 4.68365e+00 7.57436e+00 H 6.27327e+00 2.99979e+00 6.29331e+00 H 6.28242e+00 7.81618e-01 5.60383e+00 H 4.62009e+00 -8.56697e-01 6.53776e+00 H 2.50865e+00 -6.17328e-02 7.45373e+00 H 2.12602e+00 2.39672e+00 7.77354e+00 C 1.01429e+01 9.71253e+00 7.61664e+00 C 9.97766e+00 1.09394e+01 8.19467e+00 C 1.14354e+01 9.33654e+00 7.13507e+00 C 1.25518e+01 1.01692e+01 7.23028e+00 C 1.23781e+01 1.13726e+01 7.92247e+00 C 1.11062e+01 1.17785e+01 8.26318e+00 O 1.09815e+01 1.30798e+01 8.65111e+00 H 1.01252e+01 1.32616e+01 9.09259e+00 H 9.01070e+00 1.13832e+01 8.48314e+00 H 9.28492e+00 9.01022e+00 7.46933e+00 H 1.13774e+01 8.39941e+00 6.48465e+00 H 1.34194e+01 9.82138e+00 6.74398e+00 H 1.31618e+01 1.21060e+01 8.05047e+00 C 4.55341e+00 5.14508e+00 4.27285e+00 C 5.42336e+00 6.09862e+00 4.74899e+00 C 4.47802e+00 4.94154e+00 2.85760e+00 C 5.44372e+00 5.57975e+00 2.06279e+00 C 6.47665e+00 6.39234e+00 2.63092e+00 C 6.36998e+00 6.79297e+00 3.95062e+00 O 7.08577e+00 7.85198e+00 4.48403e+00 H 6.53366e+00 8.15738e+00 5.23499e+00 H 5.67819e+00 6.22076e+00 5.84756e+00 H 3.80802e+00 4.54823e+00 4.89436e+00 H 3.71096e+00 4.35001e+00 2.39910e+00 H 5.37465e+00 5.34032e+00 1.01789e+00 H 7.25745e+00 6.77163e+00 2.03980e+00 C 1.15296e+01 2.54769e+00 1.05500e+01 C 1.07101e+01 1.55994e+00 1.09854e+01 C 1.24294e+01 3.22234e+00 1.13217e+01 C 1.23584e+01 2.99155e+00 1.27166e+01 C 1.14251e+01 2.05238e+00 1.32356e+01 C 1.06733e+01 1.28215e+00 1.23747e+01 O 9.91161e+00 2.75628e-01 1.28344e+01 H 9.67333e+00 2.13064e-01 1.38152e+01 H 9.97248e+00 1.17744e+00 1.02790e+01 H 1.16172e+01 2.58860e+00 9.47226e+00 H 1.32214e+01 3.82304e+00 1.09302e+01 H 1.28863e+01 3.63672e+00 1.33857e+01 H 1.13368e+01 1.87529e+00 1.42765e+01 C 1.21058e+01 -1.65901e+00 7.84403e-01 C 1.29395e+01 -8.17948e-01 1.06960e-01 C 1.19799e+01 -1.57813e+00 2.14062e+00 C 1.28274e+01 -7.36495e-01 2.85169e+00 C 1.37433e+01 6.19337e-02 2.18023e+00 C 1.37734e+01 7.40614e-02 7.45473e-01 O 1.45416e+01 9.23679e-01 -6.93970e-02 H 1.45600e+01 5.23827e-01 -1.00123e+00 H 1.30743e+01 -8.90966e-01 -9.40568e-01 H 1.14982e+01 -2.37375e+00 2.07258e-01 H 1.12780e+01 -2.17942e+00 2.70985e+00 H 1.28971e+01 -7.93499e-01 3.93387e+00 H 1.43817e+01 7.28403e-01 2.70020e+00 C 9.09113e+00 5.87838e+00 1.35262e+01 C 8.26420e+00 6.58216e+00 1.26340e+01 C 8.62866e+00 4.79805e+00 1.42436e+01 C 7.30679e+00 4.40437e+00 1.40980e+01 C 6.47432e+00 5.06647e+00 1.32226e+01 C 7.01997e+00 6.08366e+00 1.24060e+01 O 6.20276e+00 6.68993e+00 1.14400e+01 H 5.30912e+00 6.66745e+00 1.17844e+01 H 8.55346e+00 7.48655e+00 1.21054e+01 H 1.01781e+01 6.12963e+00 1.36166e+01 H 9.39453e+00 4.32056e+00 1.47593e+01 H 7.03452e+00 3.43972e+00 1.45811e+01 H 5.52523e+00 4.59649e+00 1.29946e+01 C 7.56730e+00 2.68063e+00 2.49896e+00 C 7.85022e+00 1.43368e+00 1.91385e+00 C 8.56854e+00 3.51800e+00 2.92406e+00 C 9.95799e+00 3.18653e+00 2.83428e+00 C 1.02326e+01 1.96746e+00 2.19631e+00 C 9.21766e+00 1.11977e+00 1.71500e+00 O 9.52724e+00 1.83814e-03 1.01206e+00 H 1.04245e+01 -1.93162e-01 1.19570e+00 H 7.03064e+00 7.38343e-01 1.68152e+00 H 6.54660e+00 3.05319e+00 2.59733e+00 H 8.28986e+00 4.46461e+00 3.30622e+00 H 1.06929e+01 3.69594e+00 3.35134e+00 H 1.13113e+01 1.68657e+00 2.09575e+00 C 1.33801e+01 5.68496e+00 4.16441e+00 C 1.39613e+01 5.32114e+00 2.94769e+00 C 1.20779e+01 6.04797e+00 4.10892e+00 C 1.14051e+01 6.13212e+00 2.92785e+00 C 1.19809e+01 5.85102e+00 1.71811e+00 C 1.32814e+01 5.38188e+00 1.78337e+00 O 1.38434e+01 5.05995e+00 5.89857e-01 H 1.47188e+01 4.60696e+00 6.17023e-01 H 1.50715e+01 4.97387e+00 3.01462e+00 H 1.39306e+01 5.87658e+00 5.13741e+00 H 1.14856e+01 6.16039e+00 5.05689e+00 H 1.04014e+01 6.48360e+00 2.95193e+00 H 1.14741e+01 5.73835e+00 7.97043e-01 C 1.33450e+01 1.08645e+01 1.18231e+01 C 1.28033e+01 9.63698e+00 1.14594e+01 C 1.42704e+01 1.09143e+01 1.28442e+01 C 1.46477e+01 9.72047e+00 1.34642e+01 C 1.41455e+01 8.46534e+00 1.31218e+01 C 1.32141e+01 8.47271e+00 1.20757e+01 O 1.27434e+01 7.24423e+00 1.17456e+01 H 1.23581e+01 7.34387e+00 1.08724e+01 H 1.19236e+01 9.56220e+00 1.08476e+01 H 1.29579e+01 1.17806e+01 1.14353e+01 H 1.47510e+01 1.18589e+01 1.30010e+01 H 1.55009e+01 9.77677e+00 1.41775e+01 H 1.43784e+01 7.60042e+00 1.37325e+01 C 8.01129e+00 1.17742e+01 4.62933e+00 C 7.30200e+00 1.11354e+01 5.61259e+00 C 7.47311e+00 1.22494e+01 3.47599e+00 C 6.08054e+00 1.20973e+01 3.27043e+00 C 5.39017e+00 1.12404e+01 4.13989e+00 C 6.02128e+00 1.07413e+01 5.26363e+00 O 5.16468e+00 1.01190e+01 6.20000e+00 H 5.62959e+00 9.41831e+00 6.66433e+00 H 7.88227e+00 1.06968e+01 6.39567e+00 H 9.03910e+00 1.19455e+01 4.78350e+00 H 8.19682e+00 1.26992e+01 2.84363e+00 H 5.56377e+00 1.25910e+01 2.42823e+00 H 4.36741e+00 1.11672e+01 4.08872e+00 C -5.10102e-02 8.15727e+00 8.83525e+00 C 1.80925e-01 6.94780e+00 8.27020e+00 C 1.04945e+00 8.74083e+00 9.52625e+00 C 2.31228e+00 8.21874e+00 9.48869e+00 C 2.59203e+00 7.02723e+00 8.73369e+00 C 1.44821e+00 6.48186e+00 8.12025e+00 O 1.58127e+00 5.25905e+00 7.38425e+00 H 2.50437e+00 5.09566e+00 7.14930e+00 H -6.04641e-01 6.40751e+00 7.70290e+00 H -1.02225e+00 8.72829e+00 8.84674e+00 H 8.22872e-01 9.68709e+00 1.00794e+01 H 3.10556e+00 8.81934e+00 9.99859e+00 H 3.58109e+00 6.56468e+00 8.79320e+00 C 9.69708e+00 7.76461e-01 6.07809e+00 C 1.05688e+01 1.83004e+00 5.86725e+00 C 8.82803e+00 7.73085e-01 7.19212e+00 C 8.77663e+00 1.89114e+00 8.02197e+00 C 9.62685e+00 2.96635e+00 7.80975e+00 C 1.05272e+01 2.94774e+00 6.71717e+00 O 1.14323e+01 3.93717e+00 6.54771e+00 H 1.22319e+01 3.71951e+00 5.97377e+00 H 1.12716e+01 1.84335e+00 5.01000e+00 H 9.66295e+00 -1.69451e-01 5.47930e+00 H 8.25303e+00 -1.66534e-01 7.39848e+00 H 8.10544e+00 2.01871e+00 8.86399e+00 H 9.55378e+00 3.80136e+00 8.53772e+00 C 3.02896e+00 7.60085e+00 1.58103e+01 C 3.01245e+00 6.95501e+00 1.45859e+01 C 4.01588e+00 8.54829e+00 1.60302e+01 C 4.79297e+00 9.02872e+00 1.49924e+01 C 4.73033e+00 8.47882e+00 1.36696e+01 C 3.73128e+00 7.46231e+00 1.35516e+01 O 3.60377e+00 6.98184e+00 1.22663e+01 H 3.01845e+00 6.21975e+00 1.23027e+01 H 2.32453e+00 6.14371e+00 1.43825e+01 H 2.37129e+00 7.34470e+00 1.66047e+01 H 4.13411e+00 9.20247e+00 1.69104e+01 H 5.44471e+00 9.85340e+00 1.51284e+01 H 5.16872e+00 9.10925e+00 1.28134e+01 C 1.12146e+00 8.15090e+00 4.19911e+00 C 1.88367e+00 8.98199e+00 5.01719e+00 C 3.25359e-01 8.75766e+00 3.23841e+00 C 3.45908e-02 1.00668e+01 3.30034e+00 C 7.59191e-01 1.08726e+01 4.15807e+00 C 1.75703e+00 1.03418e+01 5.06031e+00 O 2.45942e+00 1.11089e+01 5.98584e+00 H 3.36247e+00 1.07320e+01 6.09276e+00 H 2.59895e+00 8.48296e+00 5.64346e+00 H 1.49595e+00 7.11481e+00 4.32676e+00 H -2.52496e-01 8.19273e+00 2.49250e+00 H -5.51098e-01 1.05483e+01 2.56335e+00 H 5.89093e-01 1.19268e+01 4.05420e+00