diff --git a/DPpack/Dice.py b/DPpack/Dice.py index 33889a6..b2aac92 100644 --- a/DPpack/Dice.py +++ b/DPpack/Dice.py @@ -9,13 +9,6 @@ from DPpack.PTable import * from DPpack.SetGlobals import * from DPpack.Misc import * - -dice_end_flag = "End of simulation" ## The normal end flag -dice_flag_line = -2 ## must be in the line before the last -umaAng3_to_gcm3 = 1.6605 ## Conversion between uma/Ang3 to g/cm3 - -max_seed = 4294967295 ## Maximum allowed value for a seed (numpy) - ####################################### functions ###################################### def make_inputs(cycle, proc): diff --git a/DPpack/MolHandling.py b/DPpack/MolHandling.py index 1951233..b5570ce 100644 --- a/DPpack/MolHandling.py +++ b/DPpack/MolHandling.py @@ -21,11 +21,11 @@ ang2bohr = 1/bohr2ang class System: def __init__(self): - + self.molecule = [] self.nmols = [] - def add_type(self,nmols, m): + def add_type(self, nmols, m): self.molecule.append(m) self.nmols.append(nmols) @@ -189,21 +189,30 @@ class System: class Molecule: - def __init__(self): + def __init__(self, molname): + + self.molname = molname self.atom = [] # Lista de instancias de Atom self.position = None # Array Numpy self.energy = None # Array Numpy self.gradient = None # Array Numpy self.hessian = None # Array Numpy + self.total_mass = 0 self.com = None + self.ghost_atoms = [] # Stores the index of the ghost atoms in the atoms array + self.lp_atoms = [] def add_atom(self, a): self.atom.append(a) # Inserção de um novo atomo self.total_mass += a.mass + if (a.na == ghost_number): + + self.ghost_atoms.append(self.atom.index(a)) + self.center_of_mass() def center_of_mass(self): diff --git a/DPpack/SetGlobals.py b/DPpack/SetGlobals.py index 5fb54b4..2271bba 100644 --- a/DPpack/SetGlobals.py +++ b/DPpack/SetGlobals.py @@ -3,10 +3,23 @@ import shutil import textwrap import types +from numpy.core.fromnumeric import partition + from DPpack.MolHandling import * from DPpack.PTable import * from DPpack.Misc import * +from numpy import random +import subprocess + + +dice_end_flag = "End of simulation" ## The normal end flag +dice_flag_line = -2 ## must be in the line before the last +umaAng3_to_gcm3 = 1.6605 ## Conversion between uma/Ang3 to g/cm3 + +max_seed = 4294967295 ## Maximum allowed value for a seed (numpy) + + class Internal: def __init__(self, infile, outfile): @@ -38,7 +51,7 @@ class Internal: ## Dice: self.combrule = None - self.randominit = None + self.randominit = True def read_keywords(self): @@ -60,7 +73,16 @@ class Internal: if key in self.player_keywords and len(value) != 0: ## 'value' is not empty! if key == 'qmprog' and value[0].lower() in ("g03", "g09", "g16", "molcas"): + setattr(self.player, key, value[0].lower()) + + if self.player.qmprog in ("g03","g09","g16"): + + self.gaussian.qmprog = self.player.qmprog + + # if self.player.qmprog == "molcas": + + # pass elif key == 'opt' and value[0].lower() in ("yes", "no", "ts"): setattr(self.player, key, value[0].lower()) @@ -208,7 +230,6 @@ class Internal: # #### End - def check_keywords(self): min_steps = 20000 @@ -388,13 +409,15 @@ class Internal: for i in range(ntypes): line += 1 - nsites = ljfile.pop(0).split()[0] + nsites, molname = ljfile.pop(0).split()[:2] + if not nsites.isdigit(): sys.exit("Error: expected an integer in line {} of file {}".format(line, self.dice.ljname)) nsites = int(nsites) - self.system.add_type(nsites,Molecule()) - + + self.system.add_type(nsites, Molecule(molname)) + for j in range(nsites): line += 1 @@ -466,7 +489,6 @@ class Internal: if _var in locals() or _var in globals(): exec(f'del {_var}') - def print_potential(self): formatstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f} {:>9.4f}\n" @@ -575,7 +597,6 @@ class Internal: else: sys.exit("Error: cannot find formchk executable") - def calculate_step(self): invhessian = linalg.inv(self.system.molecule[0].hessian) @@ -634,7 +655,7 @@ class Internal: pass - ### I still have to talk with Herbet about + ### I still have to talk with Herbet about this function def populate_asec_vdw(self, cycle): asec_charges = [] # (rx, ry, rz, chg) @@ -647,11 +668,11 @@ class Internal: norm_factor = nconfigs * self.player.nprocs - nsitesref = len(self.system.molecule[0]) + len(ghost_atoms) + len(lp_atoms) + nsitesref = len(self.system.molecule[0].atom) + len(self.system.molecule[0].ghost_atoms) + len(self.system.molecule[0].lp_atoms) nsites_total = self.dice.nmol[0] * nsitesref for i in range(1, len(self.dice.nmol)): - nsites_total += self.dice.nmol[i] * len(self.system.molecule[i]) + nsites_total += self.dice.nmol[i] * len(self.system.molecule[i].atom) thickness = [] picked_mols = [] @@ -691,7 +712,7 @@ class Internal: for mol in range(nmols): ## Run over molecules of each type new_molecule = [] - for site in range(len(self.system.molecule[types].atoms)): ## Run over sites of each molecule + for site in range(len(self.system.molecule[types].atom)): ## Run over sites of each molecule new_molecule.append({}) line = xyzfile.pop(0).split() @@ -771,6 +792,333 @@ class Internal: return asec_charges + ## Dice related Upper fuctions + + def print_last_config(self, cycle, proc): + + step_dir = "step{:02d}".format(cycle) + proc_dir = "p{:02d}".format(proc) + path = step_dir + os.sep + proc_dir + file = path + os.sep + self.dice.outname + ".xyz" + if not os.path.isfile(file): + sys.exit("Error: cannot find the xyz file {}".format(file)) + try: + with open(file) as fh: + xyzfile = fh.readlines() + except: + sys.exit("Error: cannot open file {}".format(file)) + + nsites = len(self.system.molecule[0].atom) * self.dice.nmol[0] + for i in range(1, len(self.dice.nmol)): + nsites += self.dice.nmol[i] * len(self.system.molecule[i].atom) + + nsites += 2 ## To include the comment line and the number of atoms (xyz file format) + + nsites *= -1 ## Become an index to count from the end of xyzfile (list) + xyzfile = xyzfile[nsites :] ## Take the last configuration + + + file = self.dice.outname + ".xyz.last-" + proc_dir + fh = open(file, "w") + for line in xyzfile: + fh.write(line) + + def new_density(self, proc): + + file = self.dice.outname + ".xyz.last-" + "p{:02d}".format(proc) + if not os.path.isfile(file): + sys.exit("Error: cannot find the xyz file {} in main directory".format(file)) + try: + with open(file) as fh: + xyzfile = fh.readlines() + except: + sys.exit("Error: cannot open file {}".format(file)) + + box = xyzfile[1].split() + volume = float(box[-3]) * float(box[-2]) * float(box[-1]) + + total_mass = 0 + for i in range(len(self.system.molecule)): + + total_mass += self.system.molecule[i].total_mass * self.dice.nmol[i] + + density = (total_mass / volume) * umaAng3_to_gcm3 + + return density + + def simulation_process(self, cycle, proc): + + try: + self.dice.make_proc_dir(cycle, proc) + self.make_inputs(cycle, proc) + self.dice.run_dice(cycle, proc, self.outfile) + except Exception as err: + sys.exit(err) + + def make_inputs(self, cycle, proc): + + step_dir = "step{:02d}".format(cycle) + proc_dir = "p{:02d}".format(proc) + path = step_dir + os.sep + proc_dir + + num = time.time() ## Take the decimal places 7 to 12 of the + num = (num - int(num)) * 1e6 ## time in seconds as a floating point + num = int((num - int(num)) * 1e6) ## to make an integer in the range 1-1e6 + random.seed( (os.getpid() * num) % (max_seed + 1) ) + + if self.randominit == False or self.player.cyc > 1: + xyzfile = self.dice.outname + ".xyz.last-" + "p{:02d}".format(proc) + self.make_init_file(path, xyzfile) + + if len(self.dice.nstep) == 2: ## Means NVT simulation + + self.make_nvt_ter(path) + self.make_nvt_eq(path) + + elif len(self.dice.nstep) == 3: ## Means NPT simulation + + if self.randominit: + self.make_nvt_ter(path) + else: + self.dens = self.new_density(proc) + + self.make_npt_ter(path) + self.make_npt_eq(path) + + else: + sys.exit("Error: bad number of entries for 'nstep'") + + self.make_potential(path) + + def make_nvt_ter(self,path): + + file = path + os.sep + "NVT.ter" + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("title = {} - NVT Thermalization\n".format(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("dens = {}\n".format(self.dice.dens)) + fh.write("temp = {}\n".format(self.dice.temp)) + + if self.randominit: + fh.write("init = yes\n") + fh.write("nstep = {}\n".format(self.dice.nstep[0])) + else: + fh.write("init = yesreadxyz\n") + fh.write("nstep = {}\n".format(self.player.altsteps)) + + fh.write("vstep = 0\n") + fh.write("mstop = 1\n") + fh.write("accum = no\n") + fh.write("iprint = 1\n") + fh.write("isave = 0\n") + fh.write("irdf = 0\n") + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + fh.write("upbuf = {}".format(self.dice.upbuf)) + + + fh.close() + + def make_nvt_eq(self, path): + + file = path + os.sep + "NVT.eq" + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("title = {} - NVT Production\n".format(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("dens = {}\n".format(self.dice.dens)) + fh.write("temp = {}\n".format(self.dice.temp)) + fh.write("init = no\n") + fh.write("nstep = {}\n".format(self.dice.nstep[1])) + fh.write("vstep = 0\n") + fh.write("mstop = 1\n") + fh.write("accum = no\n") + fh.write("iprint = 1\n") + fh.write("isave = {}\n".format(self.isave)) + fh.write("irdf = {}\n".format(10 * self.player.nprocs)) + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + + fh.close() + + def make_npt_ter(self,path): + + file = path + os.sep + "NPT.ter" + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("title = {} - NPT Thermalization\n".format(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("press = {}\n".format(self.dice.press)) + fh.write("temp = {}\n".format(self.dice.temp)) + + if self.dice.randominit == True: + fh.write("init = no\n") ## Because there will be a previous NVT simulation + fh.write("vstep = {}\n".format(int(self.dice.nstep[1] / 5))) + else: + fh.write("init = yesreadxyz\n") + fh.write("dens = {:<8.4f}\n".format(self.dice.dens)) + fh.write("vstep = {}\n".format(int(self.player.altsteps / 5))) + + fh.write("nstep = 5\n") + fh.write("mstop = 1\n") + fh.write("accum = no\n") + fh.write("iprint = 1\n") + fh.write("isave = 0\n") + fh.write("irdf = 0\n") + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + + fh.close() + + def make_npt_eq(self, path): + + file = path + os.sep + "NPT.eq" + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("title = {} - NPT Production\n".format(self.dice.title)) + fh.write("ncores = {}\n".format(self.dice.ncores)) + fh.write("ljname = {}\n".format(self.dice.ljname)) + fh.write("outname = {}\n".format(self.dice.outname)) + + string = " ".join(str(x) for x in self.dice.nmol) + fh.write("nmol = {}\n".format(string)) + + fh.write("press = {}\n".format(self.dice.press)) + fh.write("temp = {}\n".format(self.dice.temp)) + + fh.write("nstep = 5\n") + + fh.write("vstep = {}\n".format(int(self.dice.nstep[2] / 5))) + fh.write("init = no\n") + fh.write("mstop = 1\n") + fh.write("accum = no\n") + fh.write("iprint = 1\n") + fh.write("isave = {}\n".format(self.dice.isave)) + fh.write("irdf = {}\n".format(10 * self.player.nprocs)) + + seed = int(1e6 * random.random()) + fh.write("seed = {}\n".format(seed)) + + fh.close() + + def make_init_file(self, path, file): + + if not os.path.isfile(file): + sys.exit("Error: cannot find the xyz file {} in main directory".format(file)) + try: + with open(file) as fh: + xyzfile = fh.readlines() + except: + sys.exit("Error: cannot open file {}".format(file)) + + nsites_mm = 0 + for i in range(1, len(self.dice.nmol)): + nsites_mm += self.dice.nmol[i] * len(self.system.molecule[i].atom) + + nsites_mm *= -1 ## Become an index to count from the end of xyzfile (list) + xyzfile = xyzfile[nsites_mm :] ## Only the MM atoms of the last configuration remains + + file = path + os.sep + self.dice.outname + ".xy" + + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + for atom in self.system.molecule[0].atom: + fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(atom.rx, atom.ry, atom.rz)) + + for i in self.system.molecule[0].ghost_atoms: + with self.system.molecule[0].atom[i] as ghost: + fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(ghost.rx, ghost.ry, ghost.rz)) + + for i in self.system.molecule[0].lp_atoms: + with self.system.molecule[0].atom[i] as lp: + fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(lp.rx, lp.ry, lp.rz)) + + for line in xyzfile: + atom = line.split() + rx = float(atom[1]) + ry = float(atom[2]) + rz = float(atom[3]) + fh.write("{:>10.5f} {:>10.5f} {:>10.5f}\n".format(rx, ry, rz)) + + fh.write("$end") + + fh.close() + + def make_potential(self, path): + + fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n" + + file = path + os.sep + self.dice.ljname + try: + fh = open(file, "w") + except: + sys.exit("Error: cannot open file {}".format(file)) + + fh.write("{}\n".format(self.dice.combrule)) + fh.write("{}\n".format(len(self.dice.nmol))) + + nsites_qm = len(self.system.molecule[0].atom) + len(self.system.molecule[0].ghost_atoms) + len(self.system.molecule[0].lp_atoms) + + ## Print the sites of the QM molecule + fh.write("{} {}\n".format(nsites_qm, self.system.molecule[0].molname)) + for atom in self.system.molecule[0].atom: + fh.write(fstr.format(atom.lbl, atom.na, atom.rx, atom.ry, atom.rz, + atom.chg, atom.eps, atom.sig)) + + ghost_label = self.system.molecule[0].atom[-1].lbl + 1 + for i in self.system.molecule[0].ghost_atoms: + fh.write(fstr.format(ghost_label, ghost_number, self.system.molecule[0].atom[i].rx, self.system.molecule[0].atom[i].ry, + self.system.molecule[0].atom[i].rz, self.system.molecule[0].atom[i].chg, 0, 0)) + + ghost_label += 1 + for lp in self.system.molecule[0].lp_atoms: + fh.write(fstr.format(ghost_label, ghost_number, lp['rx'], lp['ry'], lp['rz'], + lp['chg'], 0, 0)) + + ## Print the sites of the other molecules + for mol in self.system.molecule[1:]: + fh.write("{} {}\n".format(len(mol.atom), mol.molname)) + for atom in mol.atom: + fh.write(fstr.format(atom.lbl, atom.na, atom.rx, atom.ry, + atom.rz, atom.chg, atom.eps, atom.sig)) + class Player: def __init__(self): @@ -799,6 +1147,7 @@ class Internal: self.progname = "dice" self.path = None + self.init = "yes" self.temp = 300.0 self.press = 1.0 self.isave = 1000 # ASEC construction will take this into account @@ -814,7 +1163,162 @@ class Internal: self.nstep = [] # 2 or 3 integer values related to 2 or 3 simulations # (NVT th + NVT eq) or (NVT th + NPT th + NPT eq). # This will control the 'nstep' keyword of Dice + self.upbuf = 360 + def make_proc_dir(self, cycle, proc): + + step_dir = "step{:02d}".format(cycle) + proc_dir = "p{:02d}".format(proc) + path = step_dir + os.sep + proc_dir + try: + os.makedirs(path) + except: + sys.exit("Error: cannot make directory {}".format(path)) + + return + + def run_dice(self, cycle, proc, fh): + + step_dir = "step{:02d}".format(cycle) + proc_dir = "p{:02d}".format(proc) + + try: + fh.write("Simulation process {} initiated with pid {}\n".format(step_dir+'/'+proc_dir, os.getpid())) + fh.flush() + except Exception as err: + print("I/O error({0}): {1}".format(err)) + + path = step_dir + os.sep + proc_dir + working_dir = os.getcwd() + os.chdir(path) + + if len(self.nstep) == 2: ## Means NVT simulation + + ## NVT thermalization + string = "(from " + ("random" if self.randominit else "previous") + " configuration)" + fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, string, + date_time())) + + infh = open("NVT.ter") + outfh = open("NVT.ter.out", "w") + + exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + infh.close() + outfh.close() + + if os.getppid() == 1: ## Parent process is dead + sys.exit() + + if exit_status != 0: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + else: + outfh = open("NVT.ter.out") ## Open again to seek the normal end flag + flag = outfh.readlines()[dice_flag_line].strip() + outfh.close() + if flag != dice_end_flag: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + + ## NVT production + fh.write("p{:02d}> NVT production initiated on {}\n".format(proc, date_time())) + + infh = open("NVT.eq") + outfh = open("NVT.eq.out", "w") + + exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + infh.close() + outfh.close() + + if os.getppid() == 1: ## Parent process is dead + sys.exit() + + if exit_status != 0: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + else: + outfh = open("NVT.eq.out") ## Open again to seek the normal end flag + flag = outfh.readlines()[dice_flag_line].strip() + outfh.close() + if flag != dice_end_flag: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + + fh.write("p{:02d}> ----- NVT production finished on {}\n".format(proc, + date_time())) + + elif len(self.nstep) == 3: ## Means NPT simulation + + ## NVT thermalization if randominit + if self.randominit: + string = "(from random configuration)" + fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, + string, date_time())) + infh = open("NVT.ter") + outfh = open("NVT.ter.out", "w") + + exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + infh.close() + outfh.close() + + if os.getppid() == 1: ## Parent process is dead + sys.exit() + + if exit_status != 0: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + else: + outfh = open("NVT.ter.out") ## Open again to seek the normal end flag + flag = outfh.readlines()[dice_flag_line].strip() + outfh.close() + if flag != dice_end_flag: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + + ## NPT thermalization + string = (" (from previous configuration) " if not self.randominit else " ") + fh.write("p{:02d}> NPT thermalization initiated{}on {}\n".format(proc, string, + date_time())) + fh.flush() + infh = open("NPT.ter") + outfh = open("NPT.ter.out", "w") + + exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + infh.close() + outfh.close() + + if os.getppid() == 1: ## Parent process is dead + sys.exit() + + if exit_status != 0: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + else: + outfh = open("NPT.ter.out") ## Open again to seek the normal end flag + flag = outfh.readlines()[dice_flag_line].strip() + outfh.close() + if flag != dice_end_flag: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + + ## NPT production + fh.write("p{:02d}> NPT production initiated on {}\n".format(proc, date_time())) + + infh = open("NPT.eq") + outfh = open("NPT.eq.out", "w") + + exit_status = subprocess.call(self.progname, stdin=infh, stdout=outfh) + infh.close() + outfh.close() + + if os.getppid() == 1: ## Parent process is dead + sys.exit() + + if exit_status != 0: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + else: + outfh = open("NPT.eq.out") ## Open again to seek the normal end flag + flag = outfh.readlines()[dice_flag_line].strip() + outfh.close() + if flag != dice_end_flag: + sys.exit("Dice process p{:02d} did not exit properly".format(proc)) + + fh.write("p{:02d}> ----- NPT production finished on {}\n".format(proc, + date_time())) + + os.chdir(working_dir) class Gaussian: diff --git a/DPpack/__pycache__/Dice.cpython-36.pyc b/DPpack/__pycache__/Dice.cpython-36.pyc deleted file mode 100644 index b636689..0000000 Binary files a/DPpack/__pycache__/Dice.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/Dice.cpython-38.pyc b/DPpack/__pycache__/Dice.cpython-38.pyc deleted file mode 100644 index b171a96..0000000 Binary files a/DPpack/__pycache__/Dice.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/Gaussian.cpython-38.pyc b/DPpack/__pycache__/Gaussian.cpython-38.pyc deleted file mode 100644 index e482efe..0000000 Binary files a/DPpack/__pycache__/Gaussian.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/Misc.cpython-36.pyc b/DPpack/__pycache__/Misc.cpython-36.pyc deleted file mode 100644 index 193145c..0000000 Binary files a/DPpack/__pycache__/Misc.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/Misc.cpython-38.pyc b/DPpack/__pycache__/Misc.cpython-38.pyc deleted file mode 100644 index b5da372..0000000 Binary files a/DPpack/__pycache__/Misc.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/MolHandling.cpython-36.pyc b/DPpack/__pycache__/MolHandling.cpython-36.pyc deleted file mode 100644 index 7e739b7..0000000 Binary files a/DPpack/__pycache__/MolHandling.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/MolHandling.cpython-38.pyc b/DPpack/__pycache__/MolHandling.cpython-38.pyc deleted file mode 100644 index 95c9d61..0000000 Binary files a/DPpack/__pycache__/MolHandling.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/PTable.cpython-36.pyc b/DPpack/__pycache__/PTable.cpython-36.pyc deleted file mode 100644 index f632e10..0000000 Binary files a/DPpack/__pycache__/PTable.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/PTable.cpython-38.pyc b/DPpack/__pycache__/PTable.cpython-38.pyc deleted file mode 100644 index f0daee8..0000000 Binary files a/DPpack/__pycache__/PTable.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/SetGlobals.cpython-36.pyc b/DPpack/__pycache__/SetGlobals.cpython-36.pyc deleted file mode 100644 index 512efd6..0000000 Binary files a/DPpack/__pycache__/SetGlobals.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/SetGlobals.cpython-38.pyc b/DPpack/__pycache__/SetGlobals.cpython-38.pyc deleted file mode 100644 index 00317ea..0000000 Binary files a/DPpack/__pycache__/SetGlobals.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/__init__.cpython-36.pyc b/DPpack/__pycache__/__init__.cpython-36.pyc deleted file mode 100644 index da110d8..0000000 Binary files a/DPpack/__pycache__/__init__.cpython-36.pyc and /dev/null differ diff --git a/DPpack/__pycache__/__init__.cpython-38.pyc b/DPpack/__pycache__/__init__.cpython-38.pyc deleted file mode 100644 index 60f10af..0000000 Binary files a/DPpack/__pycache__/__init__.cpython-38.pyc and /dev/null differ diff --git a/DPpack/__pycache__/mol_handling.cpython-36.pyc b/DPpack/__pycache__/mol_handling.cpython-36.pyc deleted file mode 100644 index 217e740..0000000 Binary files a/DPpack/__pycache__/mol_handling.cpython-36.pyc and /dev/null differ diff --git a/control.in b/control.in index 36ed7f6..90995b3 100644 --- a/control.in +++ b/control.in @@ -2,20 +2,21 @@ initcyc = 1 maxcyc = 3 opt = NO -nprocs = 2 -qmprog = g09 +nprocs = 4 +qmprog = g16 lps = no ghosts = no altsteps = 20000 # dice -ncores = 1 +ncores = 3 nmol = 1 100 dens = 0.75 nstep = 40000 60000 50000 isave = 1000 ljname = phb.pot outname = phb +init = yes # Gaussian level = MP2/aug-cc-pVTZ \ No newline at end of file diff --git a/diceplayer.py b/diceplayer.py index 9b609ba..ba1f1c5 100644 --- a/diceplayer.py +++ b/diceplayer.py @@ -96,7 +96,7 @@ if __name__ == '__main__': for i in range(len(internal.system.molecule)): - internal.outfile.write("\nMolecule type {}:\n\n".format(i + 1)) + internal.outfile.write("\nMolecule type {} - {}:\n\n".format(i + 1, internal.system.molecule[i].molname)) internal.system.molecule[i].print_mol_info(internal.outfile) internal.outfile.write(" Translating and rotating molecule to standard orientation...") internal.system.molecule[i].standard_orientation() @@ -120,82 +120,83 @@ if __name__ == '__main__': except EnvironmentError as err: sys.exit(err) - # internal.outfile.write("\nStarting the iterative process.\n") + internal.outfile.write("\nStarting the iterative process.\n") - # ## Initial position (in Bohr) - # position = internal.system.molecule[0].read_position() + ## Initial position (in Bohr) + position = internal.system.molecule[0].read_position() - # ## If restarting, read the last gradient and hessian - # if internal.player.cyc > 1: - # if internal.player.qmprog in ("g03", "g09", "g16"): - # Gaussian.read_forces("grad_hessian.dat") - # Gaussian.read_hessian_fchk("grad_hessian.dat") + ## If restarting, read the last gradient and hessian + if internal.player.cyc > 1: + if internal.player.qmprog in ("g03", "g09", "g16"): + Gaussian.read_forces("grad_hessian.dat") + Gaussian.read_hessian_fchk("grad_hessian.dat") - # #if player['qmprog'] == "molcas": - # #Molcas.read_forces("grad_hessian.dat") - # #Molcas.read_hessian("grad_hessian.dat") + #if player['qmprog'] == "molcas": + #Molcas.read_forces("grad_hessian.dat") + #Molcas.read_hessian("grad_hessian.dat") - #### - #### Start the iterative process - #### + ### + ### Start the iterative process + ### -# for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc): + for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc): -# internal.outfile.write("\n" + 90 * "-" + "\n") -# internal.outfile.write("{} Step # {}\n".format(40 * " ", cycle)) -# internal.outfile.write(90 * "-" + "\n\n") + internal.outfile.write("\n" + 90 * "-" + "\n") + internal.outfile.write("{} Step # {}\n".format(40 * " ", cycle)) + internal.outfile.write(90 * "-" + "\n\n") + internal.outfile.flush() -# make_step_dir(cycle) + make_step_dir(cycle) -# if internal.player.altsteps == 0 or cycle == 1: -# internal.dice.randominit = True -# else: -# internal.dice.randominit = False + if internal.player.altsteps == 0 or internal.player.cyc == 1: + internal.dice.randominit = True + else: + internal.dice.randominit = False -# #### -# #### Start block of parallel simulations -# #### + #### + #### Start block of parallel simulations + #### -# procs = [] -# sentinels = [] -# for proc in range(1, internal.player.nprocs + 1): + procs = [] + sentinels = [] + for proc in range(1, internal.player.nprocs + 1): -# p = Process(target=Dice.simulation_process, args=(cycle, proc, internal.outfile)) -# p.start() -# procs.append(p) -# sentinels.append(p.sentinel) + p = Process(target=internal.simulation_process, args=(cycle, proc)) + p.start() + procs.append(p) + sentinels.append(p.sentinel) -# while procs: -# finished = connection.wait(sentinels) -# for proc_sentinel in finished: -# i = sentinels.index(proc_sentinel) -# status = procs[i].exitcode -# procs.pop(i) -# sentinels.pop(i) -# if status != 0: -# for p in procs: -# p.terminate() -# sys.exit(status) + while procs: + finished = connection.wait(sentinels) + for proc_sentinel in finished: + i = sentinels.index(proc_sentinel) + status = procs[i].exitcode + procs.pop(i) + sentinels.pop(i) + if status != 0: + for p in procs: + p.terminate() + sys.exit(status) + + for proc in range(1, internal.player.nprocs + 1): + internal.print_last_config(cycle, proc) -# for proc in range(1, internal.player.nprocs + 1): -# Dice.print_last_config(cycle, proc) + #### + #### End of parallel simulations block + #### -# #### -# #### End of parallel simulations block -# #### + # ## Make ASEC + # internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ") + # asec_charges = internal.populate_asec_vdw(cycle) -# ## Make ASEC -# internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ") -# asec_charges = internal.populate_asec_vdw(cycle) + # ## After ASEC is built, compress files bigger than 1MB + # for proc in range(1, internal.player.nprocs + 1): + # path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) + # compress_files_1mb(path) -# ## After ASEC is built, compress files bigger than 1MB -# for proc in range(1, internal.player.nprocs + 1): -# path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc) -# compress_files_1mb(path) - -# #### -# #### Start QM calculation -# #### + #### + #### Start QM calculation + #### # make_qm_dir(cycle) diff --git a/phb.pot b/phb.pot index 976c15f..2327edd 100644 --- a/phb.pot +++ b/phb.pot @@ -32,7 +32,7 @@ 7 1 -5.315819 1.136106 0.744794 0.20528900 0.0300 2.4200 7 1 -3.338131 -2.250367 -1.102310 0.18436700 0.0300 2.4200 7 1 -1.163740 -1.117915 -0.893805 0.16038200 0.0300 2.4200 -16 +16 PLACEHOLDER 1 6 0.672026 -2.823446 0.002631 -0.11500000 0.0700 3.5500 1 6 2.072026 -2.823446 0.002631 -0.11500000 0.0700 3.5500 1 6 2.768235 -1.617645 0.002633 -0.11500000 0.0700 3.5500 diff --git a/phb.xyz.last-p01 b/phb.xyz.last-p01 deleted file mode 100644 index baa2f94..0000000 --- a/phb.xyz.last-p01 +++ /dev/null @@ -1,1633 +0,0 @@ - 1631 - Configuration number : 50000L = 26.5871 26.5871 26.5871 - C -4.39451 0.69877 0.42135 - C -4.50462 -0.64085 -0.14109 - C -3.26684 -1.26791 -0.60175 - C -2.06431 -0.65497 -0.47984 - C -1.96616 0.66607 0.10697 - C -3.19548 1.32176 0.49927 - O -5.60404 -1.21371 -0.27098 - N -0.86362 1.36598 0.27325 - C 0.39404 0.81282 0.14027 - C 1.41894 1.64657 -0.34174 - C 0.75738 -0.47146 0.58799 - C 2.71789 1.19390 -0.47150 - C 2.06811 -0.91191 0.50714 - C 3.07989 -0.11182 -0.06743 - N 4.36793 -0.57207 -0.20927 - C 5.42185 0.39750 -0.45166 - C 4.75210 -1.76763 0.51835 - H 6.36507 -0.13322 -0.53303 - H 5.25578 0.92315 -1.38908 - H 5.50428 1.13576 0.35131 - H 4.14009 -2.61357 0.21499 - H 5.78325 -2.00329 0.27512 - H 4.66588 -1.64488 1.60246 - H 0.02259 -1.09175 1.08403 - H 2.30725 -1.87907 0.92097 - H 3.46276 1.87073 -0.86111 - H 1.16546 2.65847 -0.62726 - H -3.10068 2.32253 0.89887 - H -5.30585 1.17717 0.75208 - H -3.35667 -2.23023 -1.08683 - H -1.17372 -1.11275 -0.88718 - C 0.32518 -0.85357 -4.42674 - C -1.07258 -0.83973 -4.34907 - C -1.73631 0.31776 -3.95110 - C -1.00589 1.46775 -3.62864 - Si 0.38422 1.45394 -3.70592 - XX 1.05166 0.29017 -4.10605 - H 0.83997 -1.75139 -4.73544 - H -1.63606 -1.72685 -4.59782 - H -1.52071 2.36557 -3.31996 - H 2.12995 0.27947 -4.16597 - O 1.09379 2.57108 -3.39270 - H 0.48986 3.27345 -3.14065 - C -3.24392 0.33268 -3.86731 - H -3.60248 1.32066 -4.06785 - H -3.64795 -0.34663 -4.58853 - H -3.54955 0.03462 -2.88619 - C -3.05177 -4.53114 0.49489 - C -3.86645 -3.70869 1.28221 - C -3.32567 -3.03081 2.37157 - C -1.96727 -3.17163 2.67957 - Si -1.15707 -3.98959 1.89653 - XX -1.70073 -4.67124 0.80119 - H -3.47125 -5.05694 -0.35003 - H -4.91435 -3.60006 1.04465 - H -1.54779 -2.64582 3.52452 - H -1.07229 -5.30567 0.19383 - O 0.16254 -4.12641 2.19570 - H 0.37186 -3.59718 2.96883 - C -4.20432 -2.14372 3.22076 - H -3.61835 -1.34696 3.62905 - H -4.98899 -1.73664 2.61787 - H -4.62832 -2.71896 4.01714 - C 3.94422 4.69406 0.86051 - C 5.01475 4.19115 0.11148 - C 4.91733 4.11106 -1.27514 - C 3.74891 4.53344 -1.92033 - Si 2.68422 5.03363 -1.17537 - XX 2.78211 5.11418 0.21888 - H 4.01982 4.75616 1.93610 - H 5.91611 3.86528 0.60917 - H 3.67333 4.47133 -2.99590 - H 1.95629 5.50217 0.79671 - O 1.54918 5.44397 -1.80210 - H 1.64514 5.32271 -2.74955 - C 6.07199 3.56860 -2.08310 - H 6.07884 4.02899 -3.04892 - H 6.99147 3.78261 -1.57938 - H 5.96380 2.50980 -2.19339 - C -4.47084 2.80523 3.74702 - C -3.08691 3.01346 3.78393 - C -2.53227 4.12094 3.14800 - C -3.35854 5.02637 2.47163 - Si -4.73491 4.81929 2.43492 - XX -5.29263 3.70573 3.07433 - H -4.90101 1.94616 4.24030 - H -2.44946 2.31494 4.30571 - H -2.92834 5.88542 1.97835 - H -6.36027 3.54512 3.04585 - O -5.53758 5.69882 1.77788 - H -5.00168 6.39911 1.39844 - C -1.03956 4.34550 3.18781 - H -0.83558 5.39506 3.14663 - H -0.64200 3.94019 4.09478 - H -0.58344 3.86036 2.35027 - C -5.28964 3.84467 -3.75755 - C -3.91888 4.05680 -3.56782 - C -3.43395 4.38908 -2.30564 - C -4.31715 4.51105 -1.22626 - Si -5.68039 4.30007 -1.41498 - XX -6.16809 3.96595 -2.68405 - H -5.66576 3.58691 -4.73660 - H -3.23754 3.96273 -4.40051 - H -3.94103 4.76879 -0.24724 - H -7.22547 3.80230 -2.83042 - O -6.53839 4.41853 -0.36644 - H -6.04662 4.65031 0.42478 - C -1.95549 4.61790 -2.10100 - H -1.68766 4.34677 -1.10117 - H -1.40260 4.01815 -2.79344 - H -1.72861 5.65089 -2.26337 - C 1.08124 0.24892 5.90529 - C 1.07497 0.01377 7.28537 - C 0.95187 -1.28583 7.76965 - C 0.83435 -2.35745 6.87644 - Si 0.84061 -2.12361 5.50390 - XX 0.96439 -0.81689 5.01691 - H 1.17675 1.25701 5.52969 - H 1.16564 0.84044 7.97439 - H 0.73886 -3.36557 7.25206 - H 0.96925 -0.63553 3.95227 - O 0.72645 -3.16460 4.63623 - H 0.65105 -3.98507 5.12896 - C 0.94508 -1.53944 9.25819 - H 1.35846 -2.50610 9.45714 - H 1.53230 -0.79229 9.74992 - H -0.06031 -1.49965 9.62213 - C 5.76807 -5.67635 1.20704 - C 5.20234 -6.00537 -0.03054 - C 3.81828 -6.01966 -0.18159 - C 2.99237 -5.70503 0.90415 - Si 3.55503 -5.37780 2.13495 - XX 4.94667 -5.36342 2.28693 - H 6.84167 -5.66523 1.32419 - H 5.83944 -6.24809 -0.86813 - H 1.91881 -5.71611 0.78700 - H 5.38310 -5.10959 3.24166 - O 2.75274 -5.07217 3.18968 - H 1.83335 -5.12845 2.91921 - C 3.20810 -6.37451 -1.51642 - H 2.27455 -5.86387 -1.62888 - H 3.87251 -6.08021 -2.30184 - H 3.04485 -7.43088 -1.56441 - C -1.30478 -7.62282 -3.05146 - C -1.35182 -6.29181 -2.61986 - C -0.78635 -5.28661 -3.39987 - C -0.17068 -5.60686 -4.61575 - Si -0.12388 -6.93057 -5.04495 - XX -0.69246 -7.94136 -4.26073 - H -1.74345 -8.40250 -2.44641 - H -1.82677 -6.04474 -1.68191 - H 0.26795 -4.82718 -5.22078 - H -0.65619 -8.96813 -4.59367 - O 0.47420 -7.24170 -6.22610 - H 0.80955 -6.44081 -6.63562 - C -0.83708 -3.85109 -2.93437 - H -0.86221 -3.20124 -3.78412 - H -1.71558 -3.69879 -2.34283 - H 0.03059 -3.63586 -2.34634 - C 4.85641 -4.82336 -6.76482 - C 4.06925 -4.76783 -5.60841 - C 3.76020 -3.53729 -5.03498 - C 4.23662 -2.35545 -5.61483 - Si 5.01948 -2.41064 -6.76492 - XX 5.33027 -3.64794 -7.34155 - H 5.09615 -5.77788 -7.20959 - H 3.70171 -5.67951 -5.16113 - H 3.99691 -1.40090 -5.17004 - H 5.93752 -3.69073 -8.23364 - O 5.48232 -1.26256 -7.32820 - H 5.18134 -0.50984 -6.81387 - C 2.91117 -3.47742 -3.78770 - H 2.35464 -2.56358 -3.77861 - H 2.23524 -4.30683 -3.77623 - H 3.54198 -3.51946 -2.92445 - C -2.02379 8.81241 2.68056 - C -0.77164 8.78484 2.05500 - C -0.65555 8.31362 0.74997 - C -1.79108 7.86737 0.06333 - Si -3.03636 7.89481 0.68547 - XX -3.15314 8.36861 1.99768 - H -2.11378 9.17793 3.69281 - H 0.10433 9.12910 2.58468 - H -1.70107 7.50185 -0.94897 - H -4.11909 8.38987 2.48024 - O -4.13948 7.46129 0.01845 - H -3.88802 7.17219 -0.86176 - C 0.69501 8.28388 0.07528 - H 0.56960 8.41195 -0.97962 - H 1.30371 9.07491 0.46074 - H 1.16863 7.34371 0.26661 - C -2.27781 -0.61861 6.08326 - C -2.31472 -1.89208 6.66372 - C -2.52780 -2.02711 8.03303 - C -2.70512 -0.88941 8.82941 - Si -2.66840 0.37708 8.25209 - XX -2.45416 0.51293 6.87526 - H -2.11252 -0.51390 5.02113 - H -2.17793 -2.76971 6.04939 - H -2.87040 -0.99413 9.89155 - H -2.42570 1.49531 6.42747 - O -2.84064 1.48230 9.02569 - H -2.97492 1.21627 9.93830 - C -2.56762 -3.40059 8.65912 - H -3.21573 -3.38589 9.51040 - H -2.93353 -4.10787 7.94445 - H -1.58181 -3.68135 8.96617 - C 4.55608 1.73964 -5.59088 - C 5.12252 1.01972 -4.53218 - C 6.46351 0.64832 -4.58157 - C 7.24543 0.99481 -5.68998 - Si 6.68206 1.71078 -6.74289 - XX 5.33374 2.08422 -6.69330 - H 3.51592 2.02773 -5.55256 - H 4.51934 0.75246 -3.67715 - H 8.28559 0.70674 -5.72830 - H 4.89678 2.63962 -7.51000 - O 7.44164 2.04735 -7.81963 - H 8.33506 1.71847 -7.69630 - C 7.07446 -0.12814 -3.43969 - H 8.11436 0.11133 -3.36162 - H 6.57934 0.13072 -2.52712 - H 6.96254 -1.17668 -3.62116 - C 6.68595 1.62636 7.74190 - C 6.60209 0.27247 8.08823 - C 6.10771 -0.65140 7.17136 - C 5.69452 -0.22646 5.90303 - Si 5.77791 1.12004 5.55856 - XX 6.27499 2.04904 6.48046 - H 7.06943 2.34292 8.45310 - H 6.92085 -0.05536 9.06666 - H 5.31106 -0.94303 5.19178 - H 6.33968 3.09344 6.21326 - O 5.37652 1.53282 4.32651 - H 5.06524 0.77786 3.82181 - C 6.01729 -2.11162 7.54493 - H 6.13444 -2.71223 6.66722 - H 6.79038 -2.34915 8.24548 - H 5.06282 -2.30832 7.98688 - C -5.71402 -5.04822 6.18067 - C -6.76752 -5.26155 5.28369 - C -6.50698 -5.75705 4.00888 - C -5.19142 -6.04200 3.62404 - Si -4.14366 -5.82985 4.51613 - XX -4.40561 -5.33160 5.79796 - H -5.91616 -4.66384 7.16950 - H -7.78239 -5.04169 5.58057 - H -4.98928 -6.42636 2.63522 - H -3.59286 -5.16704 6.48991 - O -2.86574 -6.10666 4.14228 - H -2.86054 -6.43735 3.24109 - C -7.64322 -5.98711 3.04146 - H -7.39478 -6.79479 2.38504 - H -8.53156 -6.23043 3.58598 - H -7.80850 -5.09919 2.46772 - C 0.72837 -2.30369 -7.56069 - C 1.36951 -3.38018 -8.18526 - C 0.62838 -4.47791 -8.61461 - C -0.75800 -4.50519 -8.42175 - Si -1.39562 -3.43458 -7.80059 - XX -0.65048 -2.33078 -7.36885 - H 1.30328 -1.45220 -7.22765 - H 2.43900 -3.35915 -8.33405 - H -1.33290 -5.35668 -8.75478 - H -1.14508 -1.50034 -6.88703 - O -2.74238 -3.46106 -7.61322 - H -3.09807 -4.28108 -7.96341 - C 1.31991 -5.63898 -9.28826 - H 0.64849 -6.10017 -9.98216 - H 2.18446 -5.28519 -9.81003 - H 1.61678 -6.35443 -8.55002 - C 2.74425 9.03737 4.70547 - C 3.06937 7.71473 4.38150 - C 2.15915 6.69199 4.63483 - C 0.91883 6.98629 5.21360 - Si 0.59552 8.30168 5.53581 - XX 1.51066 9.33008 5.28108 - H 3.45027 9.83062 4.50892 - H 4.02619 7.48770 3.93500 - H 0.21281 6.19300 5.41012 - H 1.25985 10.35037 5.53103 - O -0.60938 8.58758 6.09803 - H -1.11309 7.77730 6.20450 - C 2.50983 5.26540 4.28537 - H 1.61687 4.72748 4.04409 - H 3.17011 5.25645 3.44347 - H 2.99091 4.80151 5.12099 - C 0.97309 5.83505 -5.28762 - C 0.60334 7.04323 -5.89062 - C 1.40716 7.60176 -6.88083 - C 2.58517 6.95518 -7.27353 - Si 2.95290 5.75362 -6.67383 - XX 2.14470 5.19195 -5.67817 - H 0.34962 5.40182 -4.51956 - H -0.30539 7.54203 -5.58770 - H 3.20867 7.38839 -8.04159 - H 2.42995 4.25991 -5.21300 - O 4.09724 5.12548 -7.05530 - H 4.53012 5.63831 -7.74175 - C 1.00834 8.90486 -7.53118 - H 1.37295 8.92783 -8.53690 - H -0.05833 8.98908 -7.53649 - H 1.42784 9.72111 -6.98101 - C -5.80626 6.90001 5.11422 - C -6.36784 5.73095 5.64141 - C -5.58690 4.86537 6.40265 - C -4.24004 5.16410 6.64089 - Si -3.68153 6.32676 6.11658 - XX -4.46673 7.19714 5.35114 - H -6.41204 7.57137 4.52376 - H -7.40686 5.50049 5.45762 - H -3.63427 4.49269 7.23135 - H -4.03351 8.09895 4.94447 - O -2.37318 6.61696 6.34801 - H -1.98186 5.92400 6.88493 - C -6.19258 3.60447 6.97124 - H -5.69702 3.35139 7.88523 - H -7.23336 3.76329 7.16197 - H -6.07653 2.80511 6.26949 - C -5.83224 -7.94742 -0.58542 - C -6.33554 -8.56082 0.56804 - C -5.46188 -9.01886 1.55069 - C -4.08011 -8.86601 1.38525 - Si -3.57960 -8.25597 0.23812 - XX -4.45797 -7.79540 -0.74997 - H -6.50991 -7.59216 -1.34758 - H -7.40145 -8.67873 0.69568 - H -3.40244 -9.22126 2.14744 - H -4.06972 -7.32221 -1.63979 - O -2.23734 -8.10748 0.07740 - H -1.78147 -8.47339 0.83896 - C -6.00472 -9.68048 2.79479 - H -5.34079 -9.49875 3.61395 - H -6.96947 -9.27701 3.02128 - H -6.08845 -10.73447 2.63059 - C 8.25112 -3.09309 4.17707 - C 8.38098 -1.80397 3.64667 - C 8.94766 -1.62295 2.38777 - C 9.38759 -2.73004 1.65241 - Si 9.25846 -4.01210 2.17992 - XX 8.68869 -4.19421 3.44569 - H 7.81157 -3.23351 5.15352 - H 8.04159 -0.94989 4.21394 - H 9.82713 -2.58965 0.67596 - H 8.58852 -5.18870 3.85487 - O 9.68581 -5.08754 1.46555 - H 10.04751 -4.79145 0.62704 - C 9.08769 -0.23255 1.81566 - H 9.02836 -0.27838 0.74829 - H 8.30079 0.38827 2.19029 - H 10.03316 0.17777 2.10305 - C 9.85745 5.46182 2.12988 - C 8.87040 6.45346 2.17834 - C 7.62141 6.16655 2.72275 - C 7.35262 4.88640 3.22165 - Si 8.33428 3.90018 3.17346 - XX 9.59013 4.18858 2.62610 - H 10.82621 5.68439 1.70764 - H 9.07774 7.44097 1.79348 - H 6.38384 4.66380 3.64391 - H 10.35156 3.42358 2.58874 - O 8.07319 2.65660 3.65812 - H 7.17457 2.62646 3.99451 - C 6.55680 7.23612 2.77501 - H 5.92147 7.06605 3.61902 - H 7.02011 8.19639 2.86508 - H 5.97441 7.20381 1.87798 - C 1.09784 -6.32552 8.41699 - C 0.07031 -7.03871 9.04589 - C -1.11650 -7.29610 8.36481 - C -1.28227 -6.84171 7.05103 - Si -0.26038 -6.13242 6.42557 - XX 0.93296 -5.87359 7.11033 - H 2.01835 -6.12589 8.94530 - H 0.19816 -7.38923 10.05940 - H -2.20283 -7.04135 6.52270 - H 1.72561 -5.32341 6.62519 - O -0.42142 -5.69101 5.14932 - H -1.28825 -5.94994 4.82826 - C -2.22478 -8.06536 9.04316 - H -2.78271 -8.60871 8.30943 - H -1.80339 -8.74963 9.74958 - H -2.87359 -7.38274 9.55111 - C -0.02967 1.25711 -7.94651 - C -1.24907 1.81331 -8.35116 - C -1.50785 2.01375 -9.70448 - C -0.54864 1.65907 -10.66059 - Si 0.66404 1.10590 -10.25811 - XX 0.92433 0.90437 -8.89739 - H 0.17097 1.10168 -6.89679 - H -1.98902 2.08692 -7.61364 - H -0.74936 1.81451 -11.71033 - H 1.86500 0.47530 -8.58523 - O 1.59586 0.76136 -11.18689 - H 1.26279 0.96316 -12.06440 - C -2.82303 2.61362 -10.14094 - H -3.08250 2.23836 -11.10879 - H -3.58617 2.34873 -9.43932 - H -2.73235 3.67892 -10.18403 - C 1.35356 5.74448 8.68350 - C 0.30207 6.61231 9.00176 - C -0.98657 6.11248 9.16967 - C -1.23082 4.74208 9.02025 - Si -0.18508 3.87901 8.70375 - XX 1.11066 4.38151 8.53488 - H 2.35310 6.13220 8.55326 - H 0.49049 7.66949 9.11701 - H -2.23041 4.35436 9.15049 - H 1.92182 3.71204 8.28941 - O -0.42233 2.54775 8.55859 - H -1.35427 2.37089 8.70626 - C -2.12070 7.04849 9.51291 - H -2.85231 6.52496 10.09218 - H -1.74266 7.87464 10.07817 - H -2.57076 7.40916 8.61159 - C 7.21375 -3.99043 -2.81585 - C 7.60919 -3.43434 -4.03830 - C 8.96121 -3.24613 -4.31269 - C 9.92524 -3.61301 -3.36606 - Si 9.53196 -4.16607 -2.15030 - XX 8.17255 -4.35533 -1.87435 - H 6.16503 -4.13643 -2.60305 - H 6.86556 -3.15133 -4.76854 - H 10.97397 -3.46703 -3.57887 - H 7.86751 -4.78434 -0.93130 - O 10.46847 -4.52245 -1.23074 - H 11.34381 -4.32809 -1.57368 - C 9.38769 -2.64637 -5.63114 - H 10.34871 -3.03010 -5.90339 - H 8.67446 -2.90210 -6.38667 - H 9.44213 -1.58183 -5.53780 - C -11.98041 2.51439 -0.73884 - C -11.26633 1.33179 -0.96577 - C -9.87463 1.35488 -1.00188 - C -9.18939 2.56074 -0.81126 - Si -9.89957 3.73687 -0.58557 - XX -11.29890 3.71372 -0.54925 - H -13.05986 2.49644 -0.71081 - H -11.79493 0.40157 -1.11282 - H -8.10988 2.57866 -0.83925 - H -11.84976 4.62601 -0.37419 - O -9.23390 4.90828 -0.40040 - H -8.28848 4.75106 -0.45510 - C -9.10441 0.07937 -1.24663 - H -8.15717 0.13424 -0.75215 - H -9.65923 -0.75142 -0.86334 - H -8.95120 -0.04865 -2.29781 - C 1.79104 -12.01480 -0.69025 - C 1.92659 -11.89579 -2.07857 - C 1.69421 -10.67080 -2.69831 - C 1.32494 -9.55811 -1.93311 - Si 1.19013 -9.67649 -0.55238 - XX 1.42378 -10.90815 0.07083 - H 1.97130 -12.96498 -0.20954 - H 2.21146 -12.75415 -2.66887 - H 1.14465 -8.60793 -2.41381 - H 1.31919 -10.99995 1.14184 - O 0.83140 -8.59561 0.19095 - H 0.71043 -7.83711 -0.38494 - C 1.84046 -10.54245 -4.19573 - H 2.14385 -9.54597 -4.44034 - H 2.57832 -11.23526 -4.54276 - H 0.90274 -10.75516 -4.66520 - C 3.72447 9.44886 -1.67321 - C 2.90656 10.36226 -2.34899 - C 2.69373 10.22580 -3.71821 - C 3.29770 9.17510 -4.41915 - Si 4.11115 8.26670 -3.74704 - XX 4.32517 8.40389 -2.37028 - H 3.88955 9.55477 -0.61114 - H 2.44063 11.17282 -1.80828 - H 3.13263 9.06921 -5.48119 - H 4.95612 7.69924 -1.84899 - O 4.69785 7.24601 -4.42794 - H 4.45068 7.29565 -5.35424 - C 1.81154 11.21097 -4.44711 - H 1.34247 10.72398 -5.27637 - H 1.06145 11.58001 -3.77928 - H 2.40568 12.02699 -4.80216 - C 1.53595 -9.60529 6.12353 - C 2.88901 -9.74371 5.79174 - C 3.29478 -9.63669 4.46413 - C 2.34966 -9.39070 3.46100 - Si 1.00403 -9.25309 3.79101 - XX 0.59598 -9.36067 5.12587 - H 1.22125 -9.68830 7.15339 - H 3.61810 -9.93344 6.56561 - H 2.66437 -9.30771 2.43119 - H -0.44779 -9.25390 5.38181 - O 0.08590 -9.01412 2.81655 - H 0.52725 -8.96941 1.96519 - C 4.75410 -9.78596 4.10627 - H 4.97080 -9.19732 3.23938 - H 5.35786 -9.45210 4.92414 - H 4.96783 -10.81422 3.90167 - C -3.52331 -7.58566 -7.53869 - C -3.89372 -6.88927 -6.38205 - C -4.73349 -5.78254 -6.47462 - C -5.20748 -5.36612 -7.72440 - Si -4.83908 -6.05872 -8.87471 - XX -3.99471 -7.17153 -8.78168 - H -2.87193 -8.44408 -7.46686 - H -3.52809 -7.21050 -5.41793 - H -5.85885 -4.50766 -7.79623 - H -3.70897 -7.70874 -9.67389 - O -5.29952 -5.65419 -10.08879 - H -5.86129 -4.88373 -9.97738 - C -5.13298 -5.03145 -5.22715 - H -6.10411 -4.60353 -5.36401 - H -5.15412 -5.70544 -4.39639 - H -4.42386 -4.25303 -5.03698 - C 10.54315 0.92397 -4.51582 - C 9.96817 1.70948 -3.50963 - C 10.17360 1.38600 -2.17103 - C 10.95517 0.27525 -1.83130 - Si 11.52698 -0.50592 -2.83201 - XX 11.32045 -0.18074 -4.17797 - H 10.38378 1.17491 -5.55411 - H 9.36530 2.56635 -3.77171 - H 11.11452 0.02432 -0.79302 - H 11.76402 -0.78670 -4.95422 - O 12.28617 -1.58490 -2.50201 - H 12.32731 -1.66700 -1.54637 - C 9.55345 2.23318 -1.08580 - H 10.17442 2.20763 -0.21475 - H 9.46241 3.24239 -1.42941 - H 8.58414 1.84987 -0.84414 - C -7.49260 8.06257 -5.57960 - C -6.76833 8.68721 -4.55722 - C -6.88467 8.23534 -3.24538 - C -7.72594 7.15633 -2.94874 - Si -8.44623 6.53511 -3.96552 - XX -8.32931 6.98941 -5.28460 - H -7.40236 8.41306 -6.59715 - H -6.11930 9.51962 -4.78610 - H -7.81620 6.80580 -1.93120 - H -8.88806 6.50753 -6.07330 - O -9.26348 5.48689 -3.67736 - H -9.22906 5.30387 -2.73559 - C -6.10348 8.90905 -2.14268 - H -5.88139 8.19626 -1.37621 - H -5.19087 9.30119 -2.54041 - H -6.68475 9.70706 -1.73010 - C -1.70406 10.98731 -4.42161 - C -2.46634 11.40419 -5.51943 - C -3.31729 10.50573 -6.15756 - C -3.41066 9.18544 -5.70144 - Si -2.65256 8.77085 -4.60964 - XX -1.79692 9.67420 -3.96793 - H -1.04403 11.68424 -3.92663 - H -2.39434 12.42274 -5.87128 - H -4.07072 8.48854 -6.19642 - H -1.20891 9.35261 -3.12109 - O -2.74326 7.48828 -4.16651 - H -3.36849 7.00492 -4.71155 - C -4.13942 10.95537 -7.34158 - H -5.04976 10.39419 -7.37750 - H -4.36594 11.99653 -7.24386 - H -3.58526 10.79405 -8.24257 - C -2.31202 -11.13421 -5.00398 - C -1.82353 -11.67595 -3.80904 - C -2.43435 -11.35712 -2.59913 - C -3.53700 -10.49475 -2.57754 - Si -4.02280 -9.95596 -3.76594 - XX -3.40869 -10.27654 -4.98252 - H -1.83821 -11.38154 -5.94247 - H -0.97294 -12.34118 -3.82569 - H -4.01081 -10.24740 -1.63904 - H -3.78551 -9.85863 -5.90435 - O -5.09396 -9.11827 -3.74497 - H -5.39288 -9.00368 -2.83994 - C -1.90751 -11.94143 -1.31031 - H -2.71130 -12.04787 -0.61213 - H -1.47419 -12.90029 -1.50430 - H -1.16367 -11.29008 -0.90125 - C -4.91089 -1.10154 -9.05978 - C -5.79832 -0.06480 -8.74728 - C -7.16070 -0.21735 -8.99096 - C -7.64308 -1.40752 -9.54845 - Si -6.76047 -2.43856 -9.85922 - XX -5.39064 -2.28525 -9.61423 - H -3.85416 -0.98317 -8.87072 - H -5.42619 0.85333 -8.31720 - H -8.69980 -1.52589 -9.73747 - H -4.70601 -3.08503 -9.85530 - O -7.22907 -3.59470 -10.40079 - H -8.18188 -3.53702 -10.50303 - C -8.11786 0.90085 -8.65393 - H -9.07252 0.48904 -8.40101 - H -7.73785 1.45723 -7.82270 - H -8.22144 1.54859 -9.49928 - C -9.25426 -2.24631 -5.75132 - C -9.28627 -0.84751 -5.79926 - C -10.29961 -0.15146 -5.14553 - C -11.28652 -0.85045 -4.44023 - Si -11.25467 -2.24161 -4.39255 - XX -10.23582 -2.94155 -5.04986 - H -8.46829 -2.78614 -6.25838 - H -8.52497 -0.30828 -6.34338 - H -12.07254 -0.31058 -3.93313 - H -10.21114 -4.02059 -5.01283 - O -12.21339 -2.92061 -3.70740 - H -12.83124 -2.29707 -3.31874 - C -10.33410 1.35726 -5.19725 - H -10.78176 1.73472 -4.30162 - H -9.33639 1.73406 -5.28354 - H -10.90868 1.67208 -6.04326 - C -11.02130 -3.71041 -0.03704 - C -10.08946 -3.11560 0.82195 - C -10.45258 -2.00811 1.58369 - C -11.74959 -1.48934 1.49059 - Si -12.67633 -2.08088 0.63626 - XX -12.31124 -3.19443 -0.12968 - H -10.73962 -4.56941 -0.62790 - H -9.08889 -3.51581 0.89377 - H -12.03131 -0.63029 2.08146 - H -13.03012 -3.65329 -0.79232 - O -13.93626 -1.57692 0.54585 - H -14.02114 -0.82072 1.13107 - C -9.44754 -1.36658 2.51022 - H -9.95789 -0.93225 3.34431 - H -8.76017 -2.10849 2.85952 - H -8.91237 -0.60449 1.98327 - C -4.78258 8.52287 -9.19885 - C -5.24833 7.38497 -8.52930 - C -4.38540 6.32055 -8.28226 - C -3.05196 6.38820 -8.70343 - Si -2.58878 7.51988 -9.36930 - XX -3.45640 8.59016 -9.61773 - H -5.45191 9.34846 -9.39046 - H -6.27696 7.33276 -8.20438 - H -2.38258 5.56259 -8.51182 - H -3.09712 9.46797 -10.13422 - O -1.29342 7.58560 -9.77843 - H -0.83866 6.77683 -9.53205 - C -4.88773 5.09325 -7.56010 - H -4.08436 4.64913 -7.01027 - H -5.67045 5.37159 -6.88577 - H -5.26433 4.38934 -8.27258 - C 8.80220 -7.87624 -1.99216 - C 7.87947 -7.51960 -2.98283 - C 6.79593 -8.35008 -3.25644 - C 6.62914 -9.54180 -2.54088 - Si 7.54682 -9.89645 -1.55563 - XX 8.63635 -9.06145 -1.28047 - H 9.64264 -7.23207 -1.77996 - H 8.00811 -6.60031 -3.53483 - H 5.78866 -10.18600 -2.75306 - H 9.34812 -9.33659 -0.51623 - O 7.38481 -11.05412 -0.86050 - H 6.59561 -11.50504 -1.16944 - C 5.80069 -7.96543 -4.32495 - H 4.83806 -8.35948 -4.07414 - H 5.74329 -6.89904 -4.39158 - H 6.11562 -8.36520 -5.26621 - C 3.32178 7.13677 -10.68190 - C 4.32763 6.16514 -10.74659 - C 4.00817 4.82020 -10.58002 - C 2.68109 4.43953 -10.34786 - Si 1.68075 5.40584 -10.28354 - XX 2.00188 6.75816 -10.45103 - H 3.56958 8.18000 -10.81112 - H 5.35138 6.45880 -10.92567 - H 2.43327 3.39630 -10.21864 - H 1.22595 7.50768 -10.40113 - O 0.39158 5.03604 -10.05802 - H 0.34383 4.08161 -9.96656 - C 5.09306 3.77221 -10.64977 - H 4.68109 2.85645 -11.01919 - H 5.86883 4.10519 -11.30720 - H 5.49800 3.61249 -9.67234 - C 7.83850 6.88857 6.39377 - C 8.06809 8.19547 5.94738 - C 7.05395 9.14625 6.02587 - C 5.80459 8.79532 6.55118 - Si 5.57625 7.49553 6.99510 - XX 6.59592 6.53951 6.91621 - H 8.62515 6.15111 6.33288 - H 9.03190 8.46622 5.54214 - H 5.01792 9.53278 6.61206 - H 6.41883 5.53136 7.26055 - O 4.36262 7.15460 7.50540 - H 3.78216 7.91907 7.48828 - C 7.30159 10.55586 5.54442 - H 6.69999 11.23662 6.10968 - H 8.33506 10.80072 5.67424 - H 7.04515 10.62906 4.50819 - C 4.48818 -0.19865 -10.19623 - C 4.01053 -1.50182 -10.37974 - C 4.87373 -2.50541 -10.81142 - C 6.21938 -2.21138 -11.06192 - Si 6.69441 -0.91537 -10.87941 - XX 5.82654 0.09378 -10.44538 - H 3.81862 0.57974 -9.86142 - H 2.97246 -1.72866 -10.18653 - H 6.88895 -2.98980 -11.39674 - H 6.19502 1.09905 -10.30381 - O 8.00163 -0.62970 -11.12276 - H 8.45482 -1.42558 -11.41051 - C 4.35852 -3.91090 -11.00936 - H 5.14742 -4.60950 -10.82340 - H 3.55228 -4.09422 -10.33013 - H 4.01075 -4.02501 -12.01481 - C -9.43341 9.37594 -0.67254 - C -9.41982 8.24890 0.15789 - C -8.52264 8.17769 1.22025 - C -7.63412 9.23315 1.45802 - Si -7.64764 10.35401 0.63213 - XX -8.54970 10.42568 -0.43609 - H -10.12929 9.43114 -1.49662 - H -10.10521 7.43468 -0.02552 - H -6.93821 9.17796 2.28208 - H -8.56020 11.29509 -1.07671 - O -6.78450 11.37930 0.86311 - H -6.23968 11.17312 1.62611 - C -8.50798 6.96208 2.11594 - H -8.19945 7.24778 3.09986 - H -9.48974 6.53880 2.15882 - H -7.82434 6.23838 1.72384 - C 7.43507 5.52979 -7.09201 - C 7.50098 5.55622 -5.69385 - C 8.29688 6.50141 -5.05215 - C 9.03120 7.42539 -5.80511 - Si 8.96561 7.39915 -7.19567 - XX 8.16537 6.44878 -7.84095 - H 6.81766 4.79661 -7.58979 - H 6.93447 4.84335 -5.11294 - H 9.64853 8.15858 -5.30739 - H 8.11452 6.42843 -8.91955 - O 9.67894 8.29671 -7.92712 - H 10.17010 8.87252 -7.33649 - C 8.36802 6.52987 -3.54411 - H 8.54791 7.53177 -3.21440 - H 7.44208 6.18113 -3.13672 - H 9.16443 5.89690 -3.21264 - C 3.83036 0.95432 10.08979 - C 3.81241 2.23408 10.65712 - C 3.81161 2.38196 12.04161 - C 3.82875 1.25082 12.86638 - Si 3.84660 -0.02197 12.30217 - XX 3.84743 -0.17070 10.91009 - H 3.83098 0.83965 9.01594 - H 3.79920 3.10667 10.02093 - H 3.82811 1.36549 13.94026 - H 3.86125 -1.15796 10.47247 - O 3.86325 -1.12079 13.10336 - H 3.86015 -0.84610 14.02315 - C 3.79225 3.76233 12.65349 - H 4.29791 3.74166 13.59627 - H 4.28614 4.44963 11.99885 - H 2.77898 4.07376 12.79899 - C 10.40901 -0.06338 5.92952 - C 10.29511 -1.07941 6.88588 - C 10.94993 -2.29304 6.69371 - C 11.72228 -2.49730 5.54404 - Si 11.83559 -1.48681 4.59289 - XX 11.17717 -0.26649 4.78605 - H 9.90106 0.87802 6.07865 - H 9.69931 -0.92183 7.77276 - H 12.23022 -3.43868 5.39493 - H 11.26508 0.51729 4.04828 - O 12.58589 -1.68524 3.47606 - H 12.96558 -2.56664 3.49819 - C 10.82708 -3.38888 7.72523 - H 11.71870 -3.98041 7.72515 - H 10.68770 -2.95395 8.69289 - H 9.98769 -4.00893 7.48869 - C -1.96667 -2.36757 -14.45966 - C -0.84505 -2.66136 -13.67500 - C -0.75339 -2.16425 -12.37765 - C -1.78291 -1.37060 -11.85780 - Si -2.89840 -1.07841 -12.63817 - XX -2.99062 -1.57822 -13.94269 - H -2.03773 -2.75317 -15.46590 - H -0.05087 -3.27359 -14.07598 - H -1.71186 -0.98495 -10.85148 - H -3.85583 -1.35158 -14.54797 - O -3.89850 -0.30740 -12.13320 - H -3.68071 -0.04912 -11.23461 - C 0.45635 -2.48113 -11.53131 - H 0.17392 -2.50322 -10.49950 - H 0.84939 -3.43532 -11.81405 - H 1.20298 -1.72939 -11.68075 - C -8.90115 -1.78100 7.11602 - C -9.54434 -2.60226 8.04976 - C -10.93469 -2.61644 8.12346 - C -11.68948 -1.80942 7.26376 - Si -11.04976 -0.99267 6.33513 - XX -9.65181 -0.97837 6.26099 - H -7.82269 -1.77004 7.05893 - H -8.96212 -3.22481 8.71296 - H -12.76791 -1.82040 7.32089 - H -9.15562 -0.34481 5.54065 - O -11.78297 -0.20871 5.50002 - H -12.71734 -0.33615 5.67973 - C -11.62842 -3.50221 9.13054 - H -12.58208 -3.79957 8.74694 - H -11.03081 -4.37082 9.31303 - H -11.76405 -2.96395 10.04536 - C -0.08141 2.69424 12.28461 - C -0.36874 3.86985 12.98842 - C -1.69076 4.21710 13.25362 - C -2.73276 3.39057 12.81645 - Si -2.44700 2.22139 12.11649 - XX -1.11775 1.87223 11.84979 - H 0.94403 2.42494 12.07893 - H 0.43507 4.50747 13.32568 - H -3.75820 3.65987 13.02214 - H -0.89612 0.96529 11.30686 - O -3.45924 1.41849 11.69182 - H -4.30071 1.79873 11.95412 - C -2.00064 5.48505 14.01273 - H -2.90806 5.35728 14.56522 - H -1.19936 5.70131 14.68803 - H -2.11412 6.29511 13.32286 - C 1.17720 12.68434 3.66197 - C 2.00904 13.09135 4.71189 - C 3.38790 12.92581 4.61199 - C 3.94250 12.35233 3.46152 - Si 3.11521 11.94754 2.41733 - XX 1.72876 12.11396 2.51777 - H 0.10765 12.81275 3.73949 - H 1.58123 13.53373 5.59940 - H 5.01202 12.22392 3.38400 - H 1.08711 11.79996 1.70780 - O 3.65394 11.39046 1.29975 - H 4.60869 11.34918 1.39124 - C 4.28509 13.36483 5.74442 - H 5.23611 13.65930 5.35237 - H 3.83746 14.19250 6.25376 - H 4.41745 12.55369 6.42961 - C 4.46643 -6.24378 10.53130 - C 4.89148 -5.90558 9.24097 - C 5.54241 -6.85055 8.45233 - C 5.77189 -8.13892 8.94973 - Si 5.34918 -8.47523 10.23298 - XX 4.69466 -7.52512 11.02599 - H 3.96152 -5.51077 11.14300 - H 4.71446 -4.91171 8.85726 - H 6.27681 -8.87193 8.33805 - H 4.36677 -7.78606 12.02143 - O 5.57209 -9.72681 10.71621 - H 6.02749 -10.24966 10.05226 - C 6.00085 -6.48578 7.06063 - H 5.98361 -7.35699 6.43964 - H 5.34662 -5.74394 6.65261 - H 6.99719 -6.09799 7.10350 - C 8.49736 -3.36581 10.39075 - C 8.91481 -2.05559 10.65355 - C 8.07324 -1.18015 11.33473 - C 6.80955 -1.61014 11.75689 - Si 6.39439 -2.91319 11.49552 - XX 7.24054 -3.79349 10.81058 - H 9.15013 -4.04477 9.86238 - H 9.88960 -1.72386 10.32790 - H 6.15678 -0.93112 12.28527 - H 6.91850 -4.80420 10.60784 - O 5.16680 -3.33092 11.90557 - H 4.71797 -2.61160 12.35582 - C 8.52350 0.23302 11.61821 - H 8.06761 0.57794 12.52271 - H 9.58797 0.25355 11.72494 - H 8.23397 0.86891 10.80782 - C 7.73541 9.09193 0.06556 - C 9.10177 9.39658 0.08298 - C 9.52265 10.69172 0.37307 - C 8.57948 11.68934 0.64731 - Si 7.22062 11.38634 0.63000 - XX 6.79738 10.08412 0.33833 - H 7.40897 8.08736 -0.15943 - H 9.82937 8.62703 -0.12858 - H 8.90594 12.69393 0.87234 - H 5.74336 9.84912 0.32491 - O 6.30439 12.35545 0.89640 - H 6.75682 13.18318 1.07444 - C 10.99637 11.02028 0.39185 - H 11.17675 11.81032 1.09064 - H 11.55145 10.15307 0.68284 - H 11.30509 11.33040 -0.58457 - C 8.12127 -11.84174 5.45074 - C 8.45127 -10.49191 5.62124 - C 8.38089 -9.61619 4.54105 - C 7.98013 -10.08550 3.28442 - Si 7.65196 -11.42795 3.11485 - XX 7.72270 -12.30854 4.20093 - H 8.17588 -12.52100 6.28861 - H 8.76039 -10.12985 6.59060 - H 7.92553 -9.40626 2.44652 - H 7.46815 -13.34984 4.06941 - O 7.26266 -11.88386 1.89415 - H 7.26782 -11.15862 1.26517 - C 8.73679 -8.16033 4.72493 - H 8.17071 -7.56532 4.03902 - H 8.51047 -7.86166 5.72713 - H 9.78144 -8.02224 4.53892 - C -2.08815 12.95080 1.75449 - C -1.89967 14.00598 2.65510 - C -2.83538 14.23972 3.65932 - C -3.96473 13.41956 3.76844 - Si -4.15215 12.37015 2.87276 - XX -3.21135 12.13508 1.86302 - H -1.36233 12.76950 0.97553 - H -1.02851 14.63869 2.57092 - H -4.69054 13.60086 4.54735 - H -3.35675 11.32108 1.16825 - O -5.24922 11.57344 2.97877 - H -5.78818 11.86756 3.71676 - C -2.63212 15.37778 4.63067 - H -3.07626 15.12748 5.57139 - H -1.58448 15.54914 4.76515 - H -3.09151 16.26337 4.24374 - C 12.70815 -0.91275 -7.88464 - C 12.55965 -2.23605 -8.31689 - C 11.36820 -2.64520 -8.90990 - C 10.31868 -1.73329 -9.07393 - Si 10.46639 -0.41721 -8.64407 - XX 11.66435 -0.00575 -8.04780 - H 13.63231 -0.59537 -7.42473 - H 13.36927 -2.93954 -8.19033 - H 9.39449 -2.05064 -9.53393 - H 11.77889 1.01505 -7.71435 - O 9.44687 0.46865 -8.80343 - H 8.70446 0.02955 -9.22481 - C 11.20802 -4.07245 -9.37608 - H 10.54209 -4.10171 -10.21308 - H 12.16160 -4.46240 -9.66522 - H 10.80693 -4.66474 -8.58031 - C -9.36800 6.72010 7.81564 - C -10.13213 7.37632 6.84329 - C -9.74847 8.63537 6.38911 - C -8.59858 9.24508 6.90479 - Si -7.83864 8.59244 7.87183 - XX -8.22433 7.32649 8.32855 - H -9.66560 5.74352 8.16791 - H -11.01920 6.90599 6.44546 - H -8.30097 10.22168 6.55252 - H -7.63485 6.82026 9.07862 - O -6.72157 9.18473 8.37277 - H -6.60002 10.04155 7.95723 - C -10.57263 9.34316 5.34035 - H -9.93729 9.97095 4.75124 - H -11.04383 8.61941 4.70871 - H -11.32076 9.94068 5.81805 - C 5.28541 13.45471 -5.03181 - C 5.95047 12.23071 -5.17139 - C 6.37737 11.53756 -4.04180 - C 6.14153 12.06465 -2.76643 - Si 5.48011 13.28196 -2.62764 - XX 5.05085 13.97895 -3.76339 - H 4.95428 13.99236 -5.90802 - H 6.13243 11.82410 -6.15524 - H 6.47262 11.52702 -1.89026 - H 4.53778 14.92321 -3.65572 - O 5.25098 13.79399 -1.38874 - H 5.60556 13.19742 -0.72541 - C 7.09469 10.21735 -4.19235 - H 6.89179 9.60206 -3.34076 - H 6.75243 9.72446 -5.07820 - H 8.14818 10.39013 -4.26466 - C 6.84560 7.04304 13.18245 - C 7.38902 5.78304 12.90474 - C 7.18242 5.19477 11.65981 - C 6.43128 5.86329 10.68575 - Si 5.89085 7.11639 10.96193 - XX 6.09855 7.70796 12.21368 - H 7.00588 7.49933 14.14812 - H 7.96847 5.26736 13.65618 - H 6.27102 5.40697 9.72005 - H 5.67935 8.67994 12.42791 - O 5.16116 7.76581 10.01568 - H 5.11481 7.22752 9.22220 - C 7.76850 3.83578 11.36029 - H 7.98135 3.76179 10.31428 - H 8.67231 3.70625 11.91823 - H 7.06719 3.07622 11.63616 - C -6.92405 5.01626 -13.76091 - C -7.30078 5.26367 -12.43545 - C -7.13499 4.27560 -11.46852 - C -6.59156 3.03469 -11.82177 - Si -6.21687 2.78865 -13.13998 - XX -6.38354 3.78208 -14.11226 - H -7.05266 5.78267 -14.51089 - H -7.72004 6.22096 -12.16292 - H -6.46295 2.26826 -11.07178 - H -6.09287 3.59122 -15.13477 - O -5.68893 1.58322 -13.48316 - H -5.64313 1.02111 -12.70627 - C -7.54134 4.54246 -10.03893 - H -6.91871 3.97493 -9.37930 - H -7.43039 5.58502 -9.82527 - H -8.56290 4.25647 -9.89922 - C -8.31666 -7.83153 -7.79685 - C -8.53959 -7.30650 -6.51831 - C -9.51565 -7.86461 -5.69703 - C -10.27414 -8.95076 -6.14975 - Si -10.05240 -9.47286 -7.42131 - XX -9.07102 -8.91180 -8.24715 - H -7.55955 -7.39865 -8.43391 - H -7.95454 -6.46865 -6.16906 - H -11.03121 -9.38365 -5.51271 - H -8.89903 -9.31679 -9.23347 - O -10.78919 -10.52796 -7.86112 - H -11.41206 -10.78970 -7.17911 - C -9.75611 -7.29835 -4.31802 - H -10.09773 -8.07625 -3.66757 - H -8.84403 -6.88925 -3.93642 - H -10.49700 -6.52825 -4.37285 - C 11.54410 -8.33934 -3.56686 - C 11.32571 -8.15887 -4.93790 - C 11.80214 -7.01574 -5.57424 - C 12.49959 -6.04681 -4.84301 - Si 12.71677 -6.22630 -3.47949 - XX 12.23775 -7.37566 -2.83959 - H 11.17454 -9.22598 -3.07331 - H 10.78767 -8.90635 -5.50199 - H 12.86914 -5.16011 -5.33658 - H 12.40623 -7.51488 -1.78191 - O 13.39430 -5.28503 -2.76911 - H 13.65098 -4.56724 -3.35261 - C 11.56660 -6.82109 -7.05298 - H 12.36883 -6.24860 -7.46962 - H 11.52106 -7.77502 -7.53551 - H 10.64300 -6.30174 -7.20176 - C 7.59618 -6.51985 -9.61952 - C 6.38267 -7.20988 -9.72569 - C 5.68540 -7.21081 -10.93088 - C 6.19783 -6.52166 -12.03654 - Si 7.40472 -5.83539 -11.93097 - XX 8.10586 -5.83445 -10.71919 - H 8.13700 -6.51918 -8.68471 - H 5.98735 -7.74152 -8.87272 - H 5.65701 -6.52234 -12.97138 - H 9.04203 -5.30209 -10.63726 - O 7.90251 -5.16593 -13.00499 - H 7.30498 -5.26636 -13.74969 - C 4.37650 -7.95505 -11.04536 - H 4.24789 -8.29776 -12.05083 - H 4.38376 -8.79368 -10.38091 - H 3.57048 -7.30110 -10.78556 - C 0.24350 -10.29665 -8.14411 - C -0.78681 -11.12189 -8.61041 - C -0.62175 -12.50437 -8.61875 - C 0.57459 -13.06924 -8.16083 - Si 1.59926 -12.24853 -7.69708 - XX 1.43335 -10.85841 -7.68866 - H 0.11546 -9.22430 -8.13766 - H -1.70968 -10.68614 -8.96367 - H 0.70266 -14.14161 -8.16728 - H 2.22817 -10.22186 -7.32899 - O 2.76140 -12.79725 -7.25224 - H 2.71221 -13.75322 -7.32479 - C -1.73300 -13.39442 -9.12168 - H -1.69520 -14.33460 -8.61216 - H -2.67691 -12.92588 -8.93611 - H -1.61437 -13.55355 -10.17311 - C -8.10328 -10.93311 -3.27938 - C -7.34914 -11.73316 -4.14609 - C -6.79767 -12.92706 -3.68877 - C -6.99733 -13.32750 -2.36219 - Si -7.74735 -12.53182 -1.50022 - XX -8.30188 -11.33133 -1.95997 - H -8.53101 -10.00708 -3.63410 - H -7.19510 -11.42429 -5.16943 - H -6.56959 -14.25358 -2.00745 - H -8.88365 -10.71417 -1.29138 - O -7.94132 -12.92081 -0.21152 - H -7.49850 -13.75901 -0.06025 - C -5.98427 -13.78996 -4.62361 - H -6.08282 -14.81639 -4.33797 - H -6.33849 -13.66286 -5.62522 - H -4.95511 -13.50208 -4.57000 - C -11.72031 -11.06783 1.11668 - C -11.26745 -10.23214 0.08879 - C -11.20268 -8.85566 0.28816 - C -11.59046 -8.30729 1.51655 - Si -12.04085 -9.13842 2.53880 - XX -12.10599 -10.52250 2.33841 - H -11.77052 -12.13551 0.96202 - H -10.96833 -10.65514 -0.85881 - H -11.54024 -7.23960 1.67122 - H -12.45532 -11.16714 3.13134 - O -12.41756 -8.60576 3.73208 - H -12.31282 -7.65188 3.70399 - C -10.71424 -7.95430 -0.82047 - H -10.24261 -7.09204 -0.39743 - H -10.01009 -8.48447 -1.42705 - H -11.54399 -7.64768 -1.42252 - C -2.02502 -6.17936 -11.53802 - C -0.68407 -5.92638 -11.85080 - C -0.04841 -6.66892 -12.84236 - C -0.75021 -7.66852 -13.52659 - Si -2.08384 -7.92013 -13.21552 - XX -2.72306 -7.17356 -12.21852 - H -2.51808 -5.60341 -10.76891 - H -0.14269 -5.15526 -11.32294 - H -0.25716 -8.24448 -14.29570 - H -3.75751 -7.36875 -11.97727 - O -2.76562 -8.89118 -13.88020 - H -2.18692 -9.30388 -14.52549 - C 1.39788 -6.39603 -13.17970 - H 1.57258 -6.62284 -14.21067 - H 1.61776 -5.36459 -12.99918 - H 2.02825 -7.00732 -12.56828 - C 4.08414 10.93992 -10.95087 - C 5.41592 10.52926 -11.08414 - C 6.17958 10.26441 -9.95044 - C 5.61567 10.40875 -8.67722 - Si 4.29121 10.81713 -8.54467 - XX 3.52327 11.08344 -9.68456 - H 3.49185 11.14533 -11.83023 - H 5.85094 10.41793 -12.06634 - H 6.20800 10.20331 -7.79783 - H 2.49593 11.40024 -9.58171 - O 3.74336 10.95733 -7.30781 - H 4.39819 10.73766 -6.64111 - C 7.61597 9.82152 -10.09422 - H 7.87908 9.19144 -9.27042 - H 7.73214 9.27931 -11.00929 - H 8.25459 10.68001 -10.10480 - C 10.81227 2.09868 9.02588 - C 11.94706 1.55233 9.63721 - C 13.16776 1.55434 8.96746 - C 13.26033 2.10274 7.68265 - Si 12.13172 2.64612 7.07466 - XX 10.90432 2.64410 7.74805 - H 9.86539 2.09712 9.54541 - H 11.87566 1.12930 10.62831 - H 14.20716 2.10433 7.16311 - H 10.02887 3.06558 7.27643 - O 12.22164 3.17885 5.82656 - H 13.12452 3.10100 5.50977 - C 14.39174 0.96509 9.62683 - H 15.26536 1.47429 9.27694 - H 14.31422 1.07764 10.68801 - H 14.46287 -0.07422 9.38262 - C -2.82263 11.16931 6.26786 - C -2.03738 12.27652 6.61062 - C -2.55919 13.27271 7.43161 - C -3.86908 13.16713 7.91435 - Si -4.64999 12.06595 7.57345 - XX -4.12542 11.06427 6.74795 - H -2.41791 10.39664 5.63107 - H -1.02690 12.35797 6.23823 - H -4.27382 13.93982 8.55117 - H -4.73118 10.21013 6.48355 - O -5.92242 11.96341 8.04237 - H -6.12458 12.72641 8.58877 - C -1.71225 14.46691 7.80132 - H -2.00361 14.82576 8.76631 - H -0.68164 14.18010 7.82364 - H -1.85139 15.24111 7.07594 - C -10.24054 -0.79915 12.30045 - C -9.17633 -0.44597 11.46215 - C -8.09784 -1.31220 11.30366 - C -8.07763 -2.53637 11.98264 - Si -9.13601 -2.88760 12.81636 - XX -10.22047 -2.01666 12.97576 - H -11.07706 -0.12724 12.42337 - H -9.19192 0.49841 10.93836 - H -7.24108 -3.20831 11.85972 - H -11.04138 -2.28910 13.62241 - O -9.11641 -4.07676 13.47593 - H -8.30973 -4.54985 13.25871 - C -6.95002 -0.93129 10.39953 - H -6.51461 -1.81593 9.98392 - H -7.31059 -0.30618 9.60943 - H -6.21150 -0.40181 10.96440 - C -6.02990 -9.05529 8.00463 - C -5.73434 -8.24564 9.10784 - C -5.71855 -8.79233 10.38827 - C -5.99823 -10.15164 10.57253 - Si -6.29218 -10.95684 9.47532 - XX -6.30806 -10.40723 8.18784 - H -6.04212 -8.63123 7.01142 - H -5.51858 -7.19701 8.96571 - H -5.98598 -10.57568 11.56571 - H -6.53609 -11.03182 7.33673 - O -6.56387 -12.27735 9.65429 - H -6.51155 -12.49097 10.58875 - C -5.39976 -7.91905 11.57819 - H -4.92954 -8.50847 12.33736 - H -4.73943 -7.13282 11.27692 - H -6.30442 -7.49708 11.96343 - C -13.75175 -4.97800 2.94900 - C -12.47018 -4.69052 3.43366 - C -12.08806 -5.13369 4.69710 - C -12.98540 -5.86679 5.48278 - Si -14.25996 -6.15267 5.00073 - XX -14.64428 -5.70710 3.73041 - H -14.04815 -4.63423 1.96898 - H -11.77792 -4.12500 2.82759 - H -12.68902 -6.21054 6.46276 - H -15.63291 -5.92889 3.35652 - O -15.13170 -6.86483 5.76395 - H -14.71500 -7.09139 6.59859 - C -10.70577 -4.82361 5.21986 - H -10.39150 -5.60353 5.88158 - H -10.02167 -4.75418 4.40004 - H -10.72470 -3.89347 5.74839 - C -9.31870 -7.58102 7.74020 - C -8.79122 -8.18098 6.59050 - C -9.51322 -9.16976 5.92742 - C -10.76670 -9.56402 6.41046 - Si -11.29129 -8.96737 7.55388 - XX -10.56537 -7.97316 8.22066 - H -8.75868 -6.81409 8.25449 - H -7.82423 -7.87683 6.21789 - H -11.32676 -10.33096 5.89618 - H -10.97227 -7.51036 9.10752 - O -12.50895 -9.35036 8.02312 - H -12.86950 -10.03548 7.45553 - C -8.94428 -9.81684 4.68738 - H -9.74392 -10.11737 4.04306 - H -8.31754 -9.11689 4.17539 - H -8.36829 -10.67477 4.96501 - C -3.66028 8.49334 13.35134 - C -3.31371 9.79278 12.96237 - C -3.77306 10.30273 11.75093 - C -4.58156 9.51606 10.92183 - Si -4.92623 8.22372 11.30867 - XX -4.46439 7.71087 12.52672 - H -3.30395 8.09778 14.29102 - H -2.69002 10.39967 13.60198 - H -4.93787 9.91162 9.98218 - H -4.73175 6.70844 12.82680 - O -5.71163 7.45950 10.50324 - H -5.93942 7.95615 9.71394 - C -3.39928 11.70428 11.33142 - H -4.17975 12.11548 10.72591 - H -3.26434 12.31287 12.20108 - H -2.48875 11.67767 10.76997 - C -12.60965 5.01615 -5.89208 - C -13.98316 4.82016 -6.07926 - C -14.44386 4.16125 -7.21604 - C -13.53352 3.69471 -8.17187 - Si -12.16754 3.88964 -7.98569 - XX -11.70424 4.55215 -6.84269 - H -12.25234 5.52726 -5.01034 - H -14.68542 5.18004 -5.34192 - H -13.89083 3.18362 -9.05365 - H -10.64465 4.70333 -6.69827 - O -11.28322 3.43643 -8.91421 - H -11.76072 3.00933 -9.62916 - C -15.92525 3.94986 -7.41793 - H -16.08439 3.05237 -7.97838 - H -16.40662 3.86595 -6.46601 - H -16.33466 4.78150 -7.95249 - C 2.64487 12.93142 9.73801 - C 3.59267 13.13093 10.74892 - C 4.49207 12.11770 11.06989 - C 4.44864 10.89929 10.38169 - Si 3.50606 10.70083 9.37631 - XX 2.60168 11.71962 9.05357 - H 1.94728 13.71737 9.48910 - H 3.62617 14.07088 11.27982 - H 5.14628 10.11334 10.63064 - H 1.87054 11.56568 8.27373 - O 3.46387 9.51728 8.70780 - H 4.14524 8.93297 9.04829 - C 5.51431 12.33293 12.16019 - H 6.39118 11.75848 11.94550 - H 5.77080 13.37060 12.20886 - H 5.10533 12.02219 13.09886 - C 13.48119 9.51135 2.40452 - C 13.96298 8.19930 2.32474 - C 13.66371 7.28529 3.33153 - C 12.88096 7.67834 4.42368 - Si 12.40179 8.98321 4.50304 - XX 12.70269 9.90229 3.49075 - H 13.71335 10.22030 1.62355 - H 14.56680 7.89610 1.48225 - H 12.64878 6.96938 5.20468 - H 12.33104 10.91446 3.55235 - O 11.64142 9.36505 5.56400 - H 11.53002 8.62207 6.16164 - C 14.18337 5.87012 3.24545 - H 13.49913 5.20856 3.73443 - H 14.28003 5.58763 2.21801 - H 15.13911 5.81152 3.72296 - C 0.66756 12.12503 -13.23477 - C 0.84434 11.02661 -14.08457 - C 0.54832 9.74292 -13.63383 - C 0.07388 9.55066 -12.33081 - Si -0.10194 10.64308 -11.48568 - XX 0.19570 11.93384 -11.93881 - H 0.89718 13.12074 -13.58442 - H 1.21033 11.17494 -15.08979 - H -0.15575 8.55493 -11.98117 - H 0.05932 12.78117 -11.28327 - O -0.56282 10.45630 -10.21984 - H -0.71637 9.52058 -10.07011 - C 0.73899 8.55820 -14.55041 - H 0.03199 7.79540 -14.29910 - H 0.58834 8.86400 -15.56464 - H 1.73178 8.17565 -14.43696 - C 12.95704 8.39430 9.57241 - C 11.56583 8.37341 9.72785 - C 10.81879 7.33752 9.17333 - C 11.45888 6.31679 8.46026 - Si 12.84247 6.33756 8.30568 - XX 13.59366 7.37910 8.86322 - H 13.53647 9.19781 10.00254 - H 11.07205 9.16081 10.27792 - H 10.87946 5.51325 8.03010 - H 14.66686 7.39523 8.74334 - O 13.46424 5.34601 7.61302 - H 12.81087 4.71620 7.29996 - C 9.31834 7.31500 9.34096 - H 8.97542 6.30142 9.34872 - H 9.05545 7.78749 10.26433 - H 8.86077 7.84011 8.52871 - C 2.06755 -9.99379 11.06629 - C 2.58136 -10.20298 12.35169 - C 1.77003 -10.74217 13.34651 - C 0.44044 -11.07511 13.06140 - Si -0.07055 -10.86705 11.78302 - XX 0.74518 -10.32491 10.78271 - H 2.69686 -9.57554 10.29463 - H 3.60704 -9.94613 12.57165 - H -0.18889 -11.49332 13.83305 - H 0.34880 -10.16355 9.79110 - O -1.36213 -11.19049 11.50606 - H -1.77874 -11.54703 12.29404 - C 2.32421 -10.96781 14.73290 - H 1.82702 -11.80074 15.18457 - H 3.37298 -11.17014 14.66922 - H 2.16529 -10.09243 15.32732 - C -11.76591 -5.99564 -8.67623 - C -12.49518 -6.66650 -9.66522 - C -12.36885 -6.28957 -10.99960 - C -11.51252 -5.23971 -11.35236 - Si -10.78723 -4.57250 -10.36876 - XX -10.91419 -4.95146 -9.02703 - H -11.86391 -6.28801 -7.64122 - H -13.15580 -7.47642 -9.39311 - H -11.41452 -4.94731 -12.38739 - H -10.35162 -4.43394 -8.26412 - O -9.95536 -3.55263 -10.71140 - H -9.98446 -3.42161 -11.66199 - C -13.15544 -7.01314 -12.06629 - H -12.60805 -6.99732 -12.98554 - H -13.31665 -8.02698 -11.76456 - H -14.09896 -6.52785 -12.20463 - C -9.81392 13.09358 3.32244 - C -10.65744 13.35921 4.40777 - C -10.18492 13.21176 5.70917 - C -8.86628 12.79786 5.93238 - Si -8.02740 12.53370 4.85298 - XX -8.50243 12.68193 3.54442 - H -10.18044 13.20795 2.31303 - H -11.67468 13.67848 4.23557 - H -8.49975 12.68349 6.94182 - H -7.85172 12.47699 2.70717 - O -6.74641 12.13164 5.06981 - H -6.58254 12.08086 6.01437 - C -11.09469 13.49825 6.87975 - H -10.51221 13.84464 7.70781 - H -11.80479 14.24968 6.60403 - H -11.61178 12.60349 7.15692 - C -11.53348 9.09447 -5.42057 - C -12.47876 9.36157 -6.41811 - C -12.28066 10.42139 -7.29913 - C -11.13614 11.21991 -7.18742 - Si -10.19601 10.95424 -6.19531 - XX -10.39517 9.88862 -5.30945 - H -11.68717 8.27241 -4.73726 - H -13.36163 8.74561 -6.50426 - H -10.98244 12.04198 -7.87078 - H -9.66594 9.68254 -4.53991 - O -9.08423 11.72993 -6.08679 - H -9.10114 12.40987 -6.76428 - C -13.30023 10.70949 -8.37505 - H -12.81130 11.14130 -9.22328 - H -13.77956 9.79801 -8.66537 - H -14.03211 11.39335 -7.99884 - C 10.63067 11.72643 -3.45901 - C 10.12343 13.02209 -3.30434 - C 9.58028 13.69221 -4.39725 - C 9.54134 13.07029 -5.65091 - Si 10.04578 11.78170 -5.80476 - XX 10.59194 11.10784 -4.70586 - H 11.05196 11.20665 -2.61120 - H 10.15345 13.50187 -2.33717 - H 9.12003 13.59007 -6.49869 - H 10.98322 10.10835 -4.82521 - O 10.00798 11.17755 -7.02260 - H 9.60590 11.77055 -7.66156 - C 9.03321 15.08966 -4.23040 - H 8.23908 15.24770 -4.92992 - H 8.66063 15.21032 -3.23466 - H 9.81218 15.80124 -4.40844 - C 9.02530 -7.18585 10.39832 - C 9.25314 -8.08398 11.44785 - C 10.42344 -8.83777 11.47750 - C 11.37235 -8.69755 10.45773 - Si 11.14576 -7.80435 9.41395 - XX 9.96905 -7.04641 9.38407 - H 8.11754 -6.60123 10.37537 - H 8.52115 -8.19215 12.23452 - H 12.28010 -9.28223 10.48067 - H 9.79331 -6.35359 8.57448 - O 12.06755 -7.66814 8.42333 - H 12.80869 -8.25422 8.59314 - C 10.66914 -9.80641 12.60945 - H 11.72148 -9.89282 12.78290 - H 10.18977 -9.44772 13.49631 - H 10.27035 -10.76520 12.35136 - C 10.17548 2.41991 -12.09525 - C 10.16730 3.46988 -11.16923 - C 10.52498 4.75443 -11.57001 - C 10.89282 4.99605 -12.89904 - Si 10.90095 3.95182 -13.82000 - XX 10.54132 2.66018 -13.41704 - H 9.89808 1.42352 -11.78435 - H 9.88354 3.28352 -10.14400 - H 11.17025 5.99242 -13.20995 - H 10.54764 1.85024 -14.13140 - O 11.25830 4.18649 -15.11106 - H 11.47352 5.11575 -15.21958 - C 10.51614 5.88688 -10.57123 - H 10.29502 6.80477 -11.07477 - H 9.77084 5.69997 -9.82666 - H 11.47637 5.95843 -10.10464 - C 11.14225 -13.77242 4.90889 - C 10.79794 -13.51775 3.57602 - C 11.09747 -12.28467 3.00296 - C 11.74300 -11.29945 3.75968 - Si 12.08543 -11.55273 5.08527 - XX 11.78428 -12.79256 5.66152 - H 10.90993 -14.72884 5.35332 - H 10.29999 -14.27778 2.99223 - H 11.97533 -10.34296 3.31520 - H 12.04991 -12.98903 6.68973 - O 12.71253 -10.59566 5.82038 - H 12.84393 -9.81265 5.28070 - C 10.72610 -12.00999 1.56539 - H 11.42697 -11.32169 1.14118 - H 10.74478 -12.92504 1.01106 - H 9.74337 -11.58860 1.52502 - C -4.57596 -14.25561 -10.93475 - C -5.31659 -13.48223 -10.03290 - C -5.37195 -12.09918 -10.18363 - C -4.68696 -11.48190 -11.23707 - Si -3.95038 -12.25103 -12.13399 - XX -3.89470 -13.64169 -11.98249 - H -4.53308 -15.32839 -10.81783 - H -5.84502 -13.95843 -9.22024 - H -4.72989 -10.40911 -11.35401 - H -3.32336 -14.23827 -12.67821 - O -3.28495 -11.65137 -13.15735 - H -3.42564 -10.70257 -13.11802 - C -6.17077 -11.26504 -9.21091 - H -6.54025 -10.39283 -9.70861 - H -6.99375 -11.83974 -8.84029 - H -5.54443 -10.97148 -8.39460 - C 11.81808 -9.62650 -10.30800 - C 10.58519 -9.21183 -9.79033 - C 10.19049 -9.62140 -8.51947 - C 11.02655 -10.44794 -7.75929 - Si 12.25270 -10.86036 -8.27417 - XX 12.64962 -10.44856 -9.55200 - H 12.12423 -9.30879 -11.29381 - H 9.94024 -8.57422 -10.37671 - H 10.72042 -10.76567 -6.77354 - H 13.60068 -10.76846 -9.95138 - O 13.06486 -11.66328 -7.53576 - H 12.64760 -11.85109 -6.69183 - C 8.86073 -9.17414 -7.96110 - H 8.92571 -9.10757 -6.89515 - H 8.60923 -8.21523 -8.36369 - H 8.10499 -9.88272 -8.22879 - C 5.87211 -12.13377 -9.22546 - C 6.05622 -11.24629 -10.29247 - C 7.27177 -11.21561 -10.97076 - C 8.30999 -12.07233 -10.58574 - Si 8.12690 -12.95497 -9.52459 - XX 6.90467 -12.98583 -8.84252 - H 4.92919 -12.15755 -8.69936 - H 5.25533 -10.58540 -10.58949 - H 9.25290 -12.04856 -11.11187 - H 6.76267 -13.67046 -8.01946 - O 9.13544 -13.78720 -9.15058 - H 9.89766 -13.64019 -9.71541 - C 7.47030 -10.25838 -12.12158 - H 8.16151 -10.68010 -12.82108 - H 6.53265 -10.08498 -12.60707 - H 7.85744 -9.33181 -11.75209 - C 12.08699 -1.18716 13.30148 - C 12.65748 -2.21695 12.54382 - C 12.04119 -3.46424 12.48864 - C 10.85100 -3.68860 13.19087 - Si 10.28366 -2.66443 13.94439 - XX 10.90329 -1.41026 13.99989 - H 12.56507 -0.21968 13.34427 - H 13.57562 -2.04390 12.00212 - H 10.37295 -4.65607 13.14810 - H 10.46323 -0.61591 14.58437 - O 9.12749 -2.88236 14.62653 - H 8.83708 -3.78613 14.48349 - C 12.65650 -4.57494 11.67146 - H 11.88436 -5.22108 11.30925 - H 13.18851 -4.15572 10.84318 - H 13.33259 -5.13515 12.28297 - C -9.71053 2.03939 -12.46878 - C -9.79539 2.80330 -13.63889 - C -11.03400 3.25330 -14.08830 - C -12.19463 2.94179 -13.37001 - Si -12.11024 2.18205 -12.20631 - XX -10.86485 1.72956 -11.75438 - H -8.74978 1.69036 -12.12019 - H -8.90005 3.04361 -14.19297 - H -13.15537 3.29082 -13.71858 - H -10.79942 1.14027 -10.85173 - O -13.23769 1.87943 -11.50854 - H -13.99947 2.26228 -11.94980 - C -11.12550 4.07726 -15.35039 - H -11.95926 4.74432 -15.28121 - H -10.22549 4.64278 -15.47315 - H -11.25663 3.42852 -16.19112 - C 9.92927 -11.87438 9.04936 - C 10.20325 -13.21659 8.76045 - C 9.15796 -14.10473 8.52144 - C 7.83287 -13.65556 8.57001 - Si 7.56036 -12.32069 8.85735 - XX 8.61139 -11.42765 9.09767 - H 10.74016 -11.18549 9.23477 - H 11.22552 -13.56310 8.72300 - H 7.02206 -14.34443 8.38464 - H 8.40002 -10.39222 9.32053 - O 6.27317 -11.88435 8.90453 - H 5.68027 -12.61602 8.71811 - C 9.45350 -15.55238 8.20984 - H 8.68636 -15.94435 7.57522 - H 10.39860 -15.62459 7.71342 - H 9.48491 -16.11389 9.12010 - C -11.53949 6.35731 -12.06403 - C -10.97196 6.44452 -10.78718 - C -10.80765 7.68754 -10.18175 - C -11.20999 8.85019 -10.84984 - Si -11.77441 8.76345 -12.11970 - XX -11.93962 7.51363 -12.72853 - H -11.66692 5.39312 -12.53363 - H -10.66161 5.54762 -10.27181 - H -11.08257 9.81436 -10.38023 - H -12.37746 7.44637 -13.71350 - O -12.16527 9.89285 -12.76868 - H -11.98372 10.65766 -12.21755 - C -10.19552 7.78161 -8.80458 - H -10.59485 8.63304 -8.29421 - H -10.42396 6.89467 -8.25138 - H -9.13410 7.88379 -8.89231 - C -13.62271 -11.76325 -3.05213 - C -13.41739 -12.66514 -2.00121 - C -12.30342 -13.50042 -2.00820 - C -11.38863 -13.43837 -3.06618 - Si -11.59282 -12.54140 -4.11133 - XX -12.71290 -11.70151 -4.10437 - H -14.48677 -11.11536 -3.04670 - H -14.12306 -12.71306 -1.18505 - H -10.52456 -14.08625 -3.07160 - H -12.87124 -11.00575 -4.91510 - O -10.70417 -12.48110 -5.13908 - H -10.00042 -13.11706 -4.99120 - C -12.08201 -14.47320 -0.87467 - H -11.03236 -14.63297 -0.74173 - H -12.49867 -14.07251 0.02570 - H -12.55803 -15.40344 -1.10485 - C -9.71497 11.73220 9.95800 - C -9.61509 10.38002 10.30676 - C -8.69061 9.97485 11.26583 - C -7.86091 10.91969 11.88139 - Si -7.96028 12.26448 11.53452 - XX -8.88982 12.67190 10.57018 - H -10.43210 12.04643 9.21410 - H -10.25514 9.65116 9.83194 - H -7.14382 10.60546 12.62528 - H -8.96690 13.71504 10.30114 - O -7.15430 13.18232 12.13248 - H -6.58042 12.74145 12.76325 - C -8.58285 8.51646 11.64203 - H -8.26879 8.43333 12.66153 - H -9.53650 8.04603 11.52310 - H -7.86688 8.03655 11.00800 - C -9.37379 -7.38658 13.30262 - C -10.31719 -7.96042 12.44198 - C -10.23278 -9.31192 12.11807 - C -9.20447 -10.09702 12.65298 - Si -8.26626 -9.52632 13.50889 - XX -8.35106 -8.16742 13.83465 - H -9.43928 -6.33828 13.55386 - H -11.11048 -7.35477 12.02930 - H -9.13898 -11.14534 12.40171 - H -7.62328 -7.72476 14.49856 - O -7.26732 -10.28897 14.02852 - H -7.35278 -11.18978 13.70797 - C -11.25032 -9.93083 11.18976 - H -11.38160 -10.96250 11.44137 - H -12.18371 -9.41754 11.29060 - H -10.90664 -9.85098 10.17965 - C -8.55426 11.26671 -10.59960 - C -9.37466 11.81445 -11.59304 - C -10.03322 13.01995 -11.36567 - C -9.87498 13.68433 -10.14354 - Si -9.05905 13.13956 -9.15555 - XX -8.39685 11.92745 -9.38411 - H -8.04345 10.33166 -10.77602 - H -9.49671 11.30193 -12.53581 - H -10.38577 14.61938 -9.96713 - H -7.76403 11.50491 -8.61774 - O -8.90534 13.78494 -7.96837 - H -9.42257 14.59368 -7.97450 - C -10.91807 13.61074 -12.43715 - H -10.91357 14.67754 -12.35522 - H -10.55046 13.32544 -13.40062 - H -11.91722 13.24785 -12.31478 - C 10.29636 12.99898 11.95421 - C 9.54885 11.90911 12.41619 - C 10.18733 10.71626 12.74500 - C 11.57683 10.60674 12.61365 - Si 12.32024 11.69066 12.15422 - XX 11.67832 12.89010 11.82356 - H 9.80105 13.92418 11.69917 - H 8.47696 11.99357 12.51752 - H 12.07208 9.68151 12.86871 - H 12.25498 13.73083 11.46718 - O 13.67005 11.58428 12.02660 - H 13.94823 10.70476 12.29244 - C 9.38109 9.54077 13.24327 - H 9.98017 8.95310 13.90710 - H 8.51630 9.89628 13.76350 - H 9.07550 8.93998 12.41230 diff --git a/phb.xyz.last-p02 b/phb.xyz.last-p02 deleted file mode 100644 index c0d8547..0000000 --- a/phb.xyz.last-p02 +++ /dev/null @@ -1,1633 +0,0 @@ - 1631 - Configuration number : 50000L = 26.8081 26.8081 26.8081 - C -4.39451 0.69877 0.42135 - C -4.50462 -0.64085 -0.14109 - C -3.26684 -1.26791 -0.60175 - C -2.06431 -0.65497 -0.47984 - C -1.96616 0.66607 0.10697 - C -3.19548 1.32176 0.49927 - O -5.60404 -1.21371 -0.27098 - N -0.86362 1.36598 0.27325 - C 0.39404 0.81282 0.14027 - C 1.41894 1.64657 -0.34174 - C 0.75738 -0.47146 0.58799 - C 2.71789 1.19390 -0.47150 - C 2.06811 -0.91191 0.50714 - C 3.07989 -0.11182 -0.06743 - N 4.36793 -0.57207 -0.20927 - C 5.42185 0.39750 -0.45166 - C 4.75210 -1.76763 0.51835 - H 6.36507 -0.13322 -0.53303 - H 5.25578 0.92315 -1.38908 - H 5.50428 1.13576 0.35131 - H 4.14009 -2.61357 0.21499 - H 5.78325 -2.00329 0.27512 - H 4.66588 -1.64488 1.60246 - H 0.02259 -1.09175 1.08403 - H 2.30725 -1.87907 0.92097 - H 3.46276 1.87073 -0.86111 - H 1.16546 2.65847 -0.62726 - H -3.10068 2.32253 0.89887 - H -5.30585 1.17717 0.75208 - H -3.35667 -2.23023 -1.08683 - H -1.17372 -1.11275 -0.88718 - C -0.44222 -4.21853 -3.51085 - C -1.54948 -3.43006 -3.84590 - C -1.47727 -2.04423 -3.73246 - C -0.29731 -1.43925 -3.28337 - Si 0.80391 -2.22340 -2.95014 - XX 0.73136 -3.61684 -3.06417 - H -0.49826 -5.29345 -3.59885 - H -2.45976 -3.89674 -4.19233 - H -0.24126 -0.36432 -3.19537 - H 1.58551 -4.22504 -2.80571 - O 1.95011 -1.63571 -2.51388 - H 1.83360 -0.68301 -2.49372 - C -2.67155 -1.19384 -4.09383 - H -2.33689 -0.24265 -4.45181 - H -3.23950 -1.68269 -4.85764 - H -3.28457 -1.05356 -3.22814 - C -3.08774 0.12910 3.69530 - C -1.72303 -0.18312 3.68739 - C -0.77805 0.82050 3.88318 - C -1.19259 2.14196 4.08796 - Si -2.54983 2.45250 4.09582 - XX -3.50005 1.44340 3.89896 - H -3.82067 -0.64937 3.54344 - H -1.40322 -1.20255 3.52943 - H -0.45960 2.92046 4.23982 - H -4.55281 1.68428 3.90507 - O -2.95254 3.73619 4.29472 - H -2.18322 4.29830 4.41206 - C 0.69390 0.48371 3.87466 - H 1.21865 1.16178 4.51477 - H 0.83273 -0.51761 4.22537 - H 1.07338 0.56830 2.87780 - C -1.63594 -3.97735 4.14734 - C -0.75115 -3.93937 3.06304 - C -1.24521 -3.85747 1.76387 - C -2.62678 -3.81309 1.54187 - Si -3.50670 -3.85086 2.62026 - XX -3.01002 -3.93320 3.92660 - H -1.25271 -4.04085 5.15506 - H 0.31458 -3.97362 3.23429 - H -3.01002 -3.74956 0.53413 - H -3.69258 -3.96250 4.76309 - O -4.84886 -3.80776 2.40462 - H -5.01971 -3.75270 1.46157 - C -0.29090 -3.81650 0.59434 - H -0.73046 -3.25765 -0.20527 - H 0.62314 -3.34895 0.89599 - H -0.08909 -4.81388 0.26362 - C 3.85425 3.11483 2.85810 - C 5.00197 3.49643 2.15302 - C 4.88702 4.27822 1.00665 - C 3.62371 4.68269 0.55900 - Si 2.48228 4.30315 1.26019 - XX 2.59778 3.51708 2.41289 - H 3.94345 2.50839 3.74731 - H 5.97654 3.18438 2.49841 - H 3.53453 5.28912 -0.33023 - H 1.71241 3.22267 2.95679 - O 1.25502 4.69605 0.82534 - H 1.35156 5.22438 0.02961 - C 6.12500 4.68980 0.24620 - H 5.95447 5.63336 -0.22878 - H 6.94811 4.77546 0.92438 - H 6.34939 3.95232 -0.49585 - C 0.30137 3.14488 -5.72904 - C -0.31486 2.08193 -6.40014 - C 0.21030 0.79640 -6.29862 - C 1.35459 0.56680 -5.52540 - Si 1.96746 1.62396 -4.85798 - XX 1.43946 2.91654 -4.96003 - H -0.10601 4.14199 -5.80781 - H -1.19757 2.25901 -6.99662 - H 1.76196 -0.43033 -5.44662 - H 1.91483 3.73652 -4.44230 - O 3.07907 1.40092 -4.10684 - H 3.30765 0.46923 -4.14250 - C -0.45434 -0.35008 -7.02248 - H -0.29881 -1.25590 -6.47456 - H -1.50390 -0.15907 -7.10531 - H -0.03127 -0.44765 -8.00040 - C -1.73198 3.95154 -2.94593 - C -2.22423 4.79300 -3.95075 - C -1.68781 6.06712 -4.11658 - C -0.65615 6.50679 -3.27846 - Si -0.16661 5.66993 -2.27915 - XX -0.70594 4.38878 -2.11234 - H -2.14806 2.96325 -2.81730 - H -3.02005 4.45383 -4.59728 - H -0.24007 7.49509 -3.40707 - H -0.32618 3.73971 -1.33724 - O 0.83554 6.09702 -1.46500 - H 1.08892 6.98979 -1.71075 - C -2.21871 6.97470 -5.20035 - H -1.43725 7.62361 -5.53667 - H -2.56931 6.38365 -6.02048 - H -3.02580 7.55995 -4.81177 - C -4.10415 7.57762 2.16821 - C -4.65713 7.12789 0.96324 - C -4.01948 6.12678 0.23536 - C -2.82532 5.56987 0.70847 - Si -2.27539 6.01715 1.90686 - XX -2.91649 7.02374 2.63879 - H -4.59880 8.35417 2.73281 - H -5.57835 7.55752 0.59825 - H -2.33067 4.79333 0.14390 - H -2.48989 7.37068 3.56828 - O -1.11532 5.47614 2.36648 - H -0.80949 4.80527 1.75161 - C -4.61590 5.64171 -1.06431 - H -4.35818 4.61398 -1.21342 - H -5.68066 5.74060 -1.02694 - H -4.23152 6.22685 -1.87348 - C -0.15946 1.94030 7.21683 - C -0.82964 0.71582 7.10984 - C -0.15615 -0.47245 7.38005 - C 1.19135 -0.44275 7.75876 - Si 1.85786 0.77507 7.86517 - XX 1.18069 1.96989 7.59349 - H -0.68193 2.86202 7.00724 - H -1.86913 0.69289 6.81770 - H 1.71381 -1.36441 7.96835 - H 1.69771 2.91447 7.67602 - O 3.16685 0.80394 8.23305 - H 3.47746 -0.09230 8.38110 - C -0.87895 -1.79314 7.26465 - H -0.45708 -2.49233 7.95607 - H -1.91608 -1.65278 7.48742 - H -0.77600 -2.17023 6.26863 - C 5.34745 -2.01270 -7.45640 - C 4.66037 -3.20327 -7.72188 - C 3.71629 -3.67914 -6.81584 - C 3.45409 -2.96704 -5.63932 - Si 4.13742 -1.78299 -5.37528 - XX 5.08669 -1.30447 -6.28627 - H 6.07971 -1.64360 -8.15920 - H 4.86264 -3.75258 -8.62947 - H 2.72183 -3.33615 -4.93652 - H 5.61672 -0.38602 -6.08148 - O 3.88272 -1.09124 -4.23239 - H 3.21203 -1.55148 -3.72257 - C 2.97522 -4.96328 -7.10221 - H 2.00366 -4.92151 -6.65581 - H 2.87663 -5.08985 -8.16008 - H 3.52031 -5.78831 -6.69352 - C 4.61551 -0.47631 3.88881 - C 5.93453 -0.61502 3.44064 - C 6.84885 -1.35489 4.18577 - C 6.44916 -1.96010 5.38325 - Si 5.13731 -1.82215 5.82898 - XX 4.21794 -1.07824 5.07978 - H 3.90632 0.09757 3.31082 - H 6.24290 -0.14813 2.51682 - H 7.15835 -2.53398 5.96125 - H 3.20038 -0.97123 5.42553 - O 4.74902 -2.41006 6.99220 - H 5.49317 -2.87782 7.37826 - C 8.27151 -1.50450 3.70237 - H 8.66483 -2.44205 4.03588 - H 8.29043 -1.46988 2.63311 - H 8.86754 -0.70759 4.09559 - C 0.90393 -9.22270 0.95479 - C 0.40290 -8.93408 2.22980 - C -0.72598 -8.13097 2.36885 - C -1.36000 -7.61210 1.23359 - Si -0.86170 -7.89918 -0.03443 - XX 0.27335 -8.70669 -0.17431 - H 1.77955 -9.84568 0.84698 - H 0.89201 -9.33434 3.10554 - H -2.23566 -6.98916 1.34140 - H 0.65988 -8.92937 -1.15791 - O -1.47761 -7.39512 -1.13726 - H -2.23321 -6.86742 -0.86859 - C -1.26640 -7.81963 3.74401 - H -2.32542 -7.67743 3.68732 - H -1.05062 -8.63323 4.40461 - H -0.80609 -6.92762 4.11462 - C 1.29792 5.60558 7.78957 - C 2.52589 5.76423 7.13621 - C 2.56128 5.95669 5.75767 - C 1.36887 5.99151 5.02493 - Si 0.14759 5.83371 5.67473 - XX 0.11194 5.64020 7.06085 - H 1.27050 5.45630 8.85885 - H 3.44577 5.73738 7.70143 - H 1.39631 6.14078 3.95565 - H -0.83533 5.51782 7.56485 - O -1.01073 5.86755 4.96294 - H -0.81164 6.00695 4.03424 - C 3.88573 6.12781 5.05297 - H 3.75401 6.74940 4.19203 - H 4.58758 6.58487 5.71884 - H 4.25418 5.17042 4.74866 - C 1.58396 -4.78555 6.14387 - C 2.39639 -4.38761 5.07543 - C 3.16076 -5.33048 4.39322 - C 3.11686 -6.67647 4.77577 - Si 2.30889 -7.07221 5.83837 - XX 1.54033 -6.12423 6.52434 - H 0.99111 -4.05418 6.67300 - H 2.43024 -3.34928 4.78031 - H 3.70975 -7.40784 4.24664 - H 0.91358 -6.43123 7.34854 - O 2.26625 -8.37975 6.20997 - H 2.84635 -8.89271 5.64257 - C 4.03700 -4.90126 3.24085 - H 4.12298 -5.70485 2.53948 - H 3.60078 -4.05179 2.75817 - H 5.00824 -4.64306 3.60817 - C 5.64328 -8.00303 -1.65130 - C 5.16609 -6.90086 -0.93197 - C 3.83549 -6.51048 -1.05787 - C 2.97484 -7.22017 -1.90381 - Si 3.44948 -8.31633 -2.61920 - XX 4.78731 -8.70889 -2.49265 - H 6.67539 -8.30583 -1.55361 - H 5.83002 -6.35338 -0.27939 - H 1.94278 -6.91739 -2.00149 - H 5.15547 -9.55916 -3.04755 - O 2.61342 -9.00573 -3.44099 - H 1.73923 -8.61000 -3.41306 - C 3.32075 -5.32168 -0.28199 - H 2.28172 -5.45914 -0.06667 - H 3.86591 -5.23057 0.63415 - H 3.44991 -4.43303 -0.86382 - C -5.85577 -3.71632 -2.76198 - C -7.06345 -4.20159 -3.27783 - C -7.40102 -5.54259 -3.11556 - C -6.53273 -6.40576 -2.43656 - Si -5.33167 -5.92318 -1.92355 - XX -4.99222 -4.57479 -2.08667 - H -5.59395 -2.67618 -2.88786 - H -7.73328 -3.53569 -3.80163 - H -6.79455 -7.44597 -2.31067 - H -4.06056 -4.20045 -1.68876 - O -4.48819 -6.76166 -1.26398 - H -4.86724 -7.64335 -1.24038 - C -8.70353 -6.06595 -3.67193 - H -9.05091 -6.87582 -3.06495 - H -9.43200 -5.28219 -3.67181 - H -8.55081 -6.41077 -4.67325 - C 5.49353 -3.87431 -3.03920 - C 5.57799 -4.97905 -3.89499 - C 6.67581 -5.12350 -4.73914 - C 7.69521 -4.16396 -4.73210 - Si 7.61122 -3.06525 -3.88098 - XX 6.50741 -2.91997 -3.03219 - H 4.64200 -3.76233 -2.38446 - H 4.79161 -5.71927 -3.90046 - H 8.54676 -4.27598 -5.38687 - H 6.44227 -2.06774 -2.37199 - O 8.60150 -2.13314 -3.87414 - H 9.27802 -2.38041 -4.50877 - C 6.76686 -6.31507 -5.66218 - H 7.79514 -6.56251 -5.82473 - H 6.26510 -7.14929 -5.21819 - H 6.30496 -6.07764 -6.59770 - C -0.83536 -8.30349 -6.96592 - C -2.12296 -7.75397 -6.97608 - C -2.67222 -7.24554 -5.80202 - C -1.93690 -7.28386 -4.61131 - Si -0.65634 -7.83039 -4.60119 - XX -0.10399 -8.34160 -5.78168 - H -0.40934 -8.69785 -7.87662 - H -2.69023 -7.72441 -7.89463 - H -2.36293 -6.88950 -3.70060 - H 0.88929 -8.76554 -5.77382 - O 0.05800 -7.86759 -3.44451 - H -0.46072 -7.48042 -2.73552 - C -4.06098 -6.65284 -5.81301 - H -4.12874 -5.88912 -5.06668 - H -4.26069 -6.22984 -6.77532 - H -4.77765 -7.41963 -5.60475 - C 1.00466 8.70885 2.30591 - C 1.99549 9.13851 3.19681 - C 3.28470 9.39085 2.73536 - C 3.59016 9.21488 1.38047 - Si 2.60477 8.78754 0.49447 - XX 1.30845 8.53380 0.95837 - H 0.00472 8.51311 2.66386 - H 1.75986 9.27427 4.24201 - H 4.59013 9.41060 1.02251 - H 0.54415 8.20232 0.27112 - O 2.90149 8.61660 -0.82170 - H 3.82497 8.83149 -0.97200 - C 4.35338 9.85433 3.69624 - H 5.05642 10.47159 3.17705 - H 3.90227 10.41554 4.48771 - H 4.85860 9.00421 4.10488 - C -6.02415 -1.42013 5.48884 - C -5.15310 -1.17953 6.55813 - C -5.17640 -2.00996 7.67549 - C -6.07089 -3.08554 7.72969 - Si -6.93716 -3.32481 6.66624 - XX -6.91380 -2.48988 5.54272 - H -6.00604 -0.77603 4.62218 - H -4.46307 -0.34979 6.51633 - H -6.08898 -3.72966 8.59637 - H -7.58575 -2.67547 4.71787 - O -7.80610 -4.36969 6.71888 - H -7.69416 -4.83735 7.54975 - C -4.23693 -1.75045 8.82879 - H -4.00010 -2.67577 9.31107 - H -3.33864 -1.29903 8.46243 - H -4.70632 -1.09262 9.53011 - C 6.54953 1.33529 -4.32033 - C 7.89468 1.14876 -3.97998 - C 8.87878 1.93300 -4.57586 - C 8.52319 2.90811 -5.51536 - Si 7.18541 3.09364 -5.85383 - XX 6.19584 2.30511 -5.25472 - H 5.78620 0.72700 -3.85813 - H 8.16900 0.39649 -3.25525 - H 9.28655 3.51641 -5.97759 - H 5.15813 2.44903 -5.51726 - O 6.83997 4.04092 -6.76650 - H 7.63013 4.48847 -7.07779 - C 10.32964 1.73181 -4.20879 - H 10.85414 2.65928 -4.30641 - H 10.39738 1.38839 -3.19769 - H 10.76538 1.00509 -4.86221 - C -8.43876 0.04898 2.35371 - C -8.05533 -1.05946 1.58927 - C -8.94296 -1.61153 0.66951 - C -10.21891 -1.05817 0.50910 - Si -10.60024 0.04421 1.26936 - XX -9.70778 0.59934 2.19418 - H -7.75022 0.47717 3.06715 - H -7.07102 -1.48635 1.71300 - H -10.90744 -1.48637 -0.20433 - H -10.00358 1.45442 2.78389 - O -11.83974 0.58176 1.11355 - H -12.32139 0.08732 0.44638 - C -8.52937 -2.80704 -0.15499 - H -9.03447 -2.78194 -1.09796 - H -7.47190 -2.78069 -0.31597 - H -8.78876 -3.70567 0.36474 - C 8.19534 3.28427 6.78652 - C 8.65137 2.11376 7.40458 - C 7.75701 1.08810 7.69908 - C 6.40168 1.22729 7.37719 - Si 5.94813 2.39140 6.76254 - XX 6.84735 3.42272 6.46639 - H 8.88908 4.07979 6.55812 - H 9.69692 2.00638 7.65291 - H 5.70793 0.43172 7.60563 - H 6.49554 4.32565 5.98964 - O 4.63148 2.52663 6.44984 - H 4.15635 1.73658 6.71750 - C 8.24891 -0.17439 8.36568 - H 7.63914 -0.99928 8.06128 - H 9.26386 -0.35647 8.07987 - H 8.19225 -0.06198 9.42822 - C -5.23833 2.73214 7.40115 - C -5.96206 2.03047 8.37269 - C -5.40883 1.81436 9.63200 - C -4.12878 2.29875 9.92673 - Si -3.40899 2.99660 8.96049 - XX -3.96521 3.21392 7.69425 - H -5.66741 2.89976 6.42435 - H -6.94946 1.65678 8.14533 - H -3.69961 2.13115 10.90355 - H -3.40689 3.75518 6.94481 - O -2.16556 3.46715 9.24678 - H -1.93551 3.23485 10.14941 - C -6.18946 1.05758 10.67986 - H -5.91351 1.40797 11.65248 - H -7.23671 1.21549 10.52770 - H -5.97125 0.01294 10.60189 - C 10.85711 4.01767 1.24101 - C 10.24645 2.99900 1.98223 - C 9.08318 3.26229 2.70067 - C 8.52418 4.54570 2.68182 - Si 9.13150 5.55879 1.94465 - XX 10.30115 5.29413 1.22226 - H 11.75938 3.81345 0.68378 - H 10.67768 2.00893 1.99679 - H 7.62186 4.74995 3.23909 - H 10.77225 6.07996 0.65040 - O 8.58843 6.80559 1.92631 - H 7.79619 6.81740 2.46832 - C 8.42457 2.16361 3.50013 - H 7.36918 2.33531 3.54035 - H 8.61481 1.21974 3.03343 - H 8.82295 2.15716 4.49321 - C -9.59282 -1.85540 -3.96175 - C -8.66885 -0.87821 -3.57275 - C -8.25076 0.08701 -4.48500 - C -8.75439 0.08034 -5.79123 - Si -9.67333 -0.89151 -6.17809 - XX -10.09372 -1.86204 -5.26088 - H -9.91710 -2.60407 -3.25415 - H -8.28030 -0.87303 -2.56506 - H -8.43011 0.82903 -6.49883 - H -10.80652 -2.61584 -5.56096 - O -10.16260 -0.89802 -7.44702 - H -9.77586 -0.17250 -7.94267 - C -7.25418 1.14098 -4.06549 - H -7.42732 2.03765 -4.62305 - H -7.36727 1.34315 -3.02081 - H -6.26169 0.78903 -4.25519 - C -4.36719 5.25430 -7.87570 - C -3.55287 6.30220 -8.32169 - C -2.41189 6.02692 -9.07071 - C -2.07896 4.70225 -9.37789 - Si -2.88880 3.66011 -8.93435 - XX -4.03605 3.93683 -8.18121 - H -5.25221 5.46786 -7.29473 - H -3.80973 7.32410 -8.08473 - H -1.19392 4.48870 -9.95890 - H -4.66423 3.12847 -7.83717 - O -2.56538 2.37332 -9.23277 - H -1.75713 2.35837 -9.75052 - C -1.53361 7.15715 -9.55173 - H -1.06407 6.87730 -10.47158 - H -2.13065 8.03135 -9.70755 - H -0.78376 7.36365 -8.81691 - C 0.20530 10.90628 -3.14773 - C -0.23605 10.15220 -2.05385 - C -1.51710 9.60669 -2.05567 - C -2.36385 9.81234 -3.15142 - Si -1.92493 10.56229 -4.23931 - XX -0.63686 11.11080 -4.23754 - H 1.19895 11.32937 -3.14627 - H 0.41715 9.99356 -1.20858 - H -3.35754 9.38925 -3.15286 - H -0.29646 11.69248 -5.08136 - O -2.74749 10.76204 -5.30377 - H -3.58653 10.32283 -5.14658 - C -1.99308 8.79340 -0.87585 - H -2.69599 8.05879 -1.20937 - H -1.15763 8.30584 -0.41848 - H -2.46292 9.43918 -0.16381 - C 8.84865 8.20805 -2.93932 - C 7.55074 7.83109 -3.30453 - C 7.17086 6.49301 -3.24226 - C 8.08682 5.52452 -2.81444 - Si 9.37761 5.89941 -2.45124 - XX 9.75964 7.24481 -2.51383 - H 9.14328 9.24593 -2.98765 - H 6.84415 8.57821 -3.63456 - H 7.79218 4.48660 -2.76613 - H 10.76092 7.53561 -2.23210 - O 10.26744 4.95860 -2.03568 - H 9.84974 4.09429 -2.05083 - C 5.77092 6.08645 -3.63614 - H 5.47969 5.22231 -3.07635 - H 5.09492 6.88971 -3.42974 - H 5.74631 5.85922 -4.68145 - C 3.69866 1.84185 -8.15304 - C 4.97957 1.47316 -8.58119 - C 5.22907 1.26944 -9.93575 - C 4.19904 1.43330 -10.86960 - Si 2.92515 1.79997 -10.44380 - XX 2.67420 2.00484 -9.08179 - H 3.50515 1.99988 -7.10233 - H 5.77418 1.34674 -7.86078 - H 4.39255 1.27527 -11.92033 - H 1.68607 2.28925 -8.75151 - O 1.92455 1.95916 -11.35095 - H 2.26086 1.78255 -12.23260 - C 6.61063 0.87177 -10.39753 - H 6.77939 1.24957 -11.38427 - H 7.34087 1.27907 -9.72991 - H 6.69062 -0.19521 -10.40565 - C 9.41683 -3.82931 0.22265 - C 9.39697 -2.55189 -0.34996 - C 10.24868 -1.56047 0.13000 - C 11.12492 -1.84101 1.18521 - Si 11.14468 -3.11142 1.75466 - XX 10.28834 -4.10834 1.27213 - H 8.75620 -4.59829 -0.14962 - H 8.72099 -2.33545 -1.16396 - H 11.78557 -1.07199 1.55750 - H 10.30367 -5.09378 1.71386 - O 11.99590 -3.38395 2.77971 - H 12.50835 -2.59917 2.98730 - C 10.22723 -0.18276 -0.48759 - H 11.19924 0.25793 -0.41036 - H 9.95073 -0.25821 -1.51849 - H 9.51654 0.42846 0.02846 - C 9.15727 -3.74778 6.87128 - C 9.07825 -4.32911 5.60012 - C 8.03575 -5.20081 5.29681 - C 7.06656 -5.49597 6.26303 - Si 7.14519 -4.91782 7.52722 - XX 8.19338 -4.04133 7.83227 - H 9.96593 -3.07165 7.10652 - H 9.82587 -4.10138 4.85478 - H 6.25793 -6.17215 6.02777 - H 8.25435 -3.59290 8.81286 - O 6.20371 -5.20455 8.46581 - H 5.56147 -5.81616 8.09832 - C 7.95048 -5.82784 3.92576 - H 6.92509 -6.00927 3.67968 - H 8.37878 -5.16498 3.20322 - H 8.48715 -6.75351 3.92288 - C 2.80633 5.78588 -7.10878 - C 1.87895 6.76208 -6.72541 - C 2.12407 8.10364 -7.00608 - C 3.29795 8.47634 -7.67171 - Si 4.22028 7.50549 -8.05297 - XX 3.97387 6.15655 -7.77079 - H 2.61619 4.74534 -6.89108 - H 0.97339 6.47454 -6.21195 - H 3.48812 9.51696 -7.88943 - H 4.68929 5.40350 -8.06653 - O 5.36063 7.86758 -8.69959 - H 5.37478 8.82062 -8.81393 - C 1.12380 9.15652 -6.59257 - H 1.16374 9.97582 -7.27966 - H 0.14022 8.73524 -6.59665 - H 1.35864 9.50464 -5.60841 - C -7.30934 -6.89102 0.89168 - C -6.18131 -7.63257 1.26263 - C -6.00656 -8.92503 0.77515 - C -6.95893 -9.48306 -0.08600 - Si -8.08080 -8.74557 -0.45494 - XX -8.25657 -7.44600 0.03519 - H -7.44487 -5.88853 1.26983 - H -5.44663 -7.20211 1.92696 - H -6.82341 -10.48556 -0.46415 - H -9.12676 -6.87396 -0.25098 - O -9.00594 -9.28765 -1.29147 - H -8.73699 -10.17704 -1.53279 - C -4.78990 -9.72485 1.17529 - H -4.53108 -10.39932 0.38599 - H -3.97135 -9.06082 1.35975 - H -5.00501 -10.28112 2.06360 - C 1.87598 -4.00272 9.85983 - C 2.71288 -2.89425 10.03569 - C 2.34647 -1.87754 10.91360 - C 1.14110 -1.96373 11.62048 - Si 0.30877 -3.06615 11.44559 - XX 0.67717 -4.08846 10.56290 - H 2.16019 -4.79129 9.17894 - H 3.64270 -2.82776 9.49041 - H 0.85686 -1.17511 12.30144 - H 0.03154 -4.94354 10.42725 - O -0.86211 -3.14985 12.13229 - H -0.96273 -2.37423 12.68892 - C 3.24911 -0.68201 11.10326 - H 3.13265 -0.30113 12.09638 - H 4.26668 -0.97564 10.95095 - H 2.98763 0.07796 10.39687 - C -3.71662 -6.39925 8.12641 - C -3.55386 -7.21720 7.00191 - C -4.66400 -7.80806 6.40425 - C -5.94297 -7.58416 6.92782 - Si -6.10480 -6.77069 8.04616 - XX -4.98863 -6.17659 8.64714 - H -2.85555 -5.94099 8.58994 - H -2.56726 -7.38993 6.59802 - H -6.80406 -8.04245 6.46423 - H -5.11419 -5.54559 9.51462 - O -7.34722 -6.55318 8.55474 - H -7.99541 -7.02911 8.03037 - C -4.48847 -8.69022 5.19141 - H -5.36243 -8.62996 4.57700 - H -3.63651 -8.36320 4.63278 - H -4.34210 -9.70275 5.50498 - C -2.55054 -1.60264 -11.68628 - C -1.50323 -2.52214 -11.81963 - C -0.18223 -2.08567 -11.76350 - C 0.09872 -0.72735 -11.57375 - Si -0.94285 0.18708 -11.44113 - XX -2.27114 -0.25167 -11.49754 - H -3.57514 -1.94120 -11.72981 - H -1.71996 -3.56998 -11.96601 - H 1.12337 -0.38879 -11.53023 - H -3.07904 0.45762 -11.39467 - O -0.66993 1.50665 -11.25679 - H 0.28098 1.63761 -11.24213 - C 0.94733 -3.07737 -11.90732 - H 1.79589 -2.73429 -11.35312 - H 0.63636 -4.02935 -11.53051 - H 1.21020 -3.17125 -12.94026 - C -4.42028 -4.86023 -10.22680 - C -3.55022 -4.25439 -9.31250 - C -2.30701 -4.82459 -9.05175 - C -1.92708 -6.00371 -9.70386 - Si -2.79241 -6.60619 -10.61315 - XX -4.04244 -6.03293 -10.87539 - H -5.38459 -4.41793 -10.42904 - H -3.84330 -3.34479 -8.80943 - H -0.96278 -6.44597 -9.50162 - H -4.71367 -6.50026 -11.58072 - O -2.42335 -7.75165 -11.24665 - H -1.54517 -8.00896 -10.95654 - C -1.36858 -4.17121 -8.06560 - H -0.35668 -4.37643 -8.34643 - H -1.53116 -3.11364 -8.06546 - H -1.55285 -4.56053 -7.08616 - C -7.03982 -0.35975 -11.81147 - C -6.92693 -1.11232 -10.63635 - C -6.10984 -0.66744 -9.60047 - C -5.40113 0.53251 -9.73401 - Si -5.51340 1.28098 -10.90268 - XX -6.33495 0.83368 -11.94428 - H -7.67361 -0.70486 -12.61497 - H -7.47368 -2.03809 -10.53336 - H -4.76733 0.87761 -8.93051 - H -6.42203 1.41425 -12.85078 - O -4.82494 2.44666 -11.03240 - H -4.31417 2.60698 -10.23551 - C -5.98808 -1.47916 -8.33306 - H -5.79715 -0.82542 -7.50778 - H -6.89982 -2.01247 -8.16205 - H -5.18103 -2.17478 -8.43118 - C 3.73725 -13.63489 0.92674 - C 4.49381 -12.71937 1.66791 - C 4.60187 -11.39846 1.24102 - C 3.95390 -10.98588 0.07059 - Si 3.20146 -11.89645 -0.66653 - XX 3.09279 -13.22458 -0.23735 - H 3.65343 -14.65946 1.25785 - H 4.99370 -13.03762 2.57080 - H 4.03769 -9.96133 -0.26054 - H 2.50915 -13.93083 -0.80910 - O 2.57204 -11.49566 -1.80349 - H 2.74691 -10.56388 -1.95454 - C 5.41792 -10.41097 2.04043 - H 5.00701 -9.43015 1.92196 - H 5.39568 -10.68445 3.07465 - H 6.42926 -10.41864 1.69114 - C 1.41934 3.22831 10.95512 - C 1.52216 4.26314 11.89247 - C 0.65636 4.30400 12.98215 - C -0.31696 3.31026 13.14047 - Si -0.41917 2.28110 12.20829 - XX 0.45132 2.23994 11.11259 - H 2.09092 3.19663 10.10997 - H 2.27298 5.02972 11.77033 - H -0.98852 3.34195 13.98571 - H 0.37203 1.44165 10.38956 - O -1.36467 1.31577 12.36209 - H -1.87371 1.49021 13.15710 - C 0.76725 5.42013 13.99308 - H 0.45457 5.06457 14.95266 - H 1.78320 5.75108 14.04904 - H 0.14246 6.23568 13.69399 - C -0.85355 -12.53610 -6.37642 - C -1.77642 -12.04194 -5.44685 - C -1.36262 -11.72583 -4.15556 - C -0.02367 -11.90215 -3.78671 - Si 0.89415 -12.39361 -4.71120 - XX 0.47816 -12.71147 -6.00961 - H -1.17453 -12.78130 -7.37806 - H -2.80937 -11.90591 -5.73139 - H 0.29734 -11.65696 -2.78509 - H 1.19010 -13.09267 -6.72668 - O 2.19488 -12.56490 -4.35289 - H 2.31170 -12.30209 -3.43702 - C -2.35801 -11.19285 -3.15294 - H -1.85792 -10.54497 -2.46373 - H -3.12257 -10.64694 -3.66511 - H -2.79885 -12.00899 -2.61961 - C -11.37926 2.83498 -3.55444 - C -11.72097 2.46419 -4.86048 - C -12.58307 1.39249 -5.07695 - C -13.10820 0.68567 -3.98854 - Si -12.76835 1.05445 -2.68963 - XX -11.90153 2.13205 -2.47191 - H -10.71056 3.66624 -3.38655 - H -11.31588 3.00945 -5.70012 - H -13.77689 -0.14561 -4.15642 - H -11.63793 2.41806 -1.46441 - O -13.27849 0.36784 -1.63231 - H -13.84960 -0.33433 -1.95229 - C -12.95163 0.99255 -6.48564 - H -13.93445 0.56949 -6.49067 - H -12.93141 1.85531 -7.11816 - H -12.25021 0.26944 -6.84613 - C -6.14378 9.59831 -6.07547 - C -6.07151 10.96485 -6.37103 - C -6.11628 11.90284 -5.34302 - C -6.23356 11.47942 -4.01374 - Si -6.30541 10.12036 -3.71978 - XX -6.26042 9.17717 -4.75341 - H -6.10904 8.87079 -6.87287 - H -5.98104 11.29149 -7.39646 - H -6.26827 12.20697 -3.21633 - H -6.31615 8.12296 -4.52540 - O -6.41934 9.70903 -2.42850 - H -6.43597 10.47437 -1.84924 - C -6.03835 13.37675 -5.66182 - H -5.57579 13.89389 -4.84724 - H -5.45882 13.51940 -6.54994 - H -7.02512 13.76138 -5.81419 - C -3.54716 13.18010 -1.53780 - C -2.32980 12.92965 -0.89337 - C -2.30413 12.69225 0.47835 - C -3.49573 12.70402 1.21319 - Si -4.70643 12.95311 0.57227 - XX -4.73230 13.19183 -0.80699 - H -3.56706 13.36424 -2.60183 - H -1.41055 12.92056 -1.46021 - H -3.47585 12.51988 2.27719 - H -5.67139 13.38503 -1.30410 - O -5.86398 12.96455 1.28607 - H -5.67226 12.78466 2.20940 - C -0.99106 12.42211 1.17341 - H -1.15797 11.78252 2.01485 - H -0.31788 11.94604 0.49149 - H -0.56710 13.34631 1.50646 - C -11.44095 6.27393 -5.41915 - C -12.39187 6.05382 -4.41547 - C -12.09202 6.36514 -3.09193 - C -10.83955 6.89827 -2.76470 - Si -9.89381 7.11717 -3.76284 - XX -10.19527 6.80417 -5.09371 - H -11.67357 6.03243 -6.44572 - H -13.35812 5.64252 -4.66791 - H -10.60694 7.13976 -1.73808 - H -9.46169 6.97397 -5.86792 - O -8.67712 7.63510 -3.44500 - H -8.63333 7.79162 -2.49888 - C -13.11767 6.12773 -2.00946 - H -12.98047 6.84252 -1.22509 - H -14.10028 6.23275 -2.41985 - H -12.99914 5.13966 -1.61629 - C -10.40487 9.64560 -0.26257 - C -9.73038 8.75815 0.58446 - C -8.48140 9.09846 1.09715 - C -7.90006 10.32815 0.76561 - Si -8.57090 11.21074 -0.07677 - XX -9.82674 10.86863 -0.59232 - H -11.37365 9.38158 -0.66023 - H -10.17882 7.80948 0.84022 - H -6.93129 10.59215 1.16329 - H -10.34706 11.55319 -1.24572 - O -8.00619 12.40528 -0.39883 - H -7.15282 12.48279 0.03396 - C -7.75390 8.14129 2.01072 - H -7.14222 8.69429 2.69257 - H -8.46605 7.56162 2.56003 - H -7.13787 7.48963 1.42695 - C -10.95964 -7.76156 2.48254 - C -10.05476 -6.78417 2.91370 - C -10.49685 -5.48762 3.16295 - C -11.84625 -5.16132 2.98240 - Si -12.74618 -6.13336 2.55361 - XX -12.30175 -7.43704 2.30298 - H -10.61671 -8.76726 2.28921 - H -9.01378 -7.03587 3.05297 - H -12.18918 -4.15562 3.17573 - H -12.99980 -8.19104 1.97036 - O -14.05701 -5.81640 2.37824 - H -14.19358 -4.89042 2.59144 - C -9.52088 -4.43345 3.62796 - H -10.03092 -3.72151 4.24270 - H -8.73824 -4.89604 4.19221 - H -9.10186 -3.93579 2.77846 - C -5.68382 -9.34397 -4.31775 - C -6.48906 -9.11388 -5.43961 - C -7.74660 -9.70512 -5.52704 - C -8.20579 -10.52973 -4.49306 - Si -7.40494 -10.75857 -3.37734 - XX -6.14048 -10.16413 -3.28934 - H -4.70840 -8.88535 -4.24994 - H -6.13486 -8.47771 -6.23728 - H -9.18125 -10.98837 -4.56088 - H -5.51933 -10.34166 -2.42393 - O -7.85100 -11.55964 -2.37289 - H -8.72850 -11.88404 -2.58817 - C -8.61515 -9.45694 -6.73705 - H -9.64548 -9.50908 -6.45327 - H -8.40350 -8.48650 -7.13503 - H -8.41188 -10.19929 -7.48031 - C 10.93984 0.46153 5.20357 - C 11.42255 1.77555 5.22247 - C 12.64736 2.07586 4.63232 - C 13.39621 1.06378 4.02004 - Si 12.91613 -0.24304 4.00126 - XX 11.68461 -0.54508 4.59463 - H 9.98981 0.22863 5.66133 - H 10.84485 2.55630 5.69482 - H 14.34625 1.29670 3.56226 - H 11.31225 -1.55874 4.58005 - O 13.64356 -1.22624 3.40646 - H 14.45455 -0.85435 3.05210 - C 13.16799 3.49313 4.65270 - H 13.77107 3.66406 3.78553 - H 12.34403 4.17576 4.65433 - H 13.75777 3.64380 5.53266 - C 13.41820 -4.32058 -5.13030 - C 12.46656 -5.34592 -5.18607 - C 11.59214 -5.54294 -4.12057 - C 11.66456 -4.71567 -2.99344 - Si 12.61100 -3.69596 -2.93799 - XX 13.49024 -3.49782 -4.00927 - H 14.09649 -4.16782 -5.95678 - H 12.41067 -5.98412 -6.05557 - H 10.98631 -4.86848 -2.16697 - H 14.22434 -2.70681 -3.96624 - O 12.68137 -2.89229 -1.84304 - H 12.01452 -3.15993 -1.20637 - C 10.56572 -6.64880 -4.18075 - H 9.70292 -6.36580 -3.61472 - H 10.28427 -6.81918 -5.19887 - H 10.98274 -7.54507 -3.77116 - C 9.56210 -0.45734 -8.26510 - C 10.68290 -0.47512 -9.10384 - C 11.83072 -1.16206 -8.71753 - C 11.86404 -1.83504 -7.49034 - Si 10.74939 -1.81734 -6.65619 - XX 9.59523 -1.12663 -7.04457 - H 8.67179 0.07554 -8.56475 - H 10.65720 0.04404 -10.05053 - H 12.75439 -2.36789 -7.19069 - H 8.73062 -1.11291 -6.39754 - O 10.78175 -2.47104 -5.46408 - H 11.63850 -2.88929 -5.35172 - C 13.03959 -1.18127 -9.62221 - H 13.57874 -2.09415 -9.47775 - H 12.72310 -1.11149 -10.64194 - H 13.67354 -0.35173 -9.38796 - C -8.98377 -5.61625 -10.67579 - C -8.33290 -6.07609 -9.52475 - C -8.52148 -5.42213 -8.31009 - C -9.36197 -4.30474 -8.23978 - Si -10.00928 -3.84741 -9.38454 - XX -9.81971 -4.50488 -10.60591 - H -8.83749 -6.12352 -11.61799 - H -7.68450 -6.93806 -9.57898 - H -9.50825 -3.79749 -7.29761 - H -10.32181 -4.15014 -11.49381 - O -10.82573 -2.76197 -9.31625 - H -10.84562 -2.43282 -8.41468 - C -7.81947 -5.91814 -7.06860 - H -8.41660 -5.69687 -6.20872 - H -7.67435 -6.97592 -7.13947 - H -6.87002 -5.43311 -6.97792 - C 2.46413 -12.30402 3.98862 - C 2.99059 -13.45507 4.58688 - C 3.98799 -13.34401 5.55203 - C 4.46441 -12.08127 5.92421 - Si 3.94081 -10.93651 5.32923 - XX 2.93793 -11.04813 4.35876 - H 1.69049 -12.39021 3.24000 - H 2.62307 -14.42920 4.29974 - H 5.23809 -11.99512 6.67286 - H 2.53181 -10.16018 3.89728 - O 4.40357 -9.70989 5.69075 - H 5.08332 -9.80923 6.36136 - C 4.55584 -14.58552 6.19732 - H 4.87116 -14.35705 7.19397 - H 3.80523 -15.34748 6.22647 - H 5.39358 -14.93169 5.62870 - C 9.28283 8.54116 4.85454 - C 9.31146 9.94088 4.86076 - C 8.42341 10.65186 5.66360 - C 7.50182 9.96698 6.46463 - Si 7.47333 8.57496 6.45845 - XX 8.36624 7.86002 5.65123 - H 9.97169 7.98968 4.23179 - H 10.02241 10.46916 4.24282 - H 6.81296 10.51846 7.08740 - H 8.34409 6.78024 5.64643 - O 6.57808 7.90967 7.23658 - H 6.04486 8.54243 7.72328 - C 8.45430 12.16147 5.67028 - H 8.14232 12.52044 6.62885 - H 9.44981 12.49876 5.46993 - H 7.79272 12.53512 4.91690 - C -7.16642 5.24140 9.98959 - C -6.30014 5.63828 8.96393 - C -5.60547 6.84065 9.06562 - C -5.77329 7.65277 10.19360 - Si -6.63487 7.25804 11.21366 - XX -7.33335 6.04907 11.11145 - H -7.70526 4.30873 9.91067 - H -6.17067 5.01179 8.09376 - H -5.23447 8.58543 10.27250 - H -8.00164 5.74290 11.90269 - O -6.79790 8.04693 12.30941 - H -6.25218 8.83192 12.22247 - C -4.67112 7.26874 7.95940 - H -3.87868 7.85881 8.37015 - H -4.26106 6.40245 7.48367 - H -5.21153 7.84833 7.24038 - C 11.05162 7.37436 -6.07091 - C 10.63939 8.67147 -5.74301 - C 9.36103 9.10339 -6.08627 - C 8.48788 8.24055 -6.75936 - Si 8.89786 6.95053 -7.08548 - XX 10.18324 6.51617 -6.74036 - H 12.04322 7.03934 -5.80462 - H 11.31295 9.33707 -5.22376 - H 7.49626 8.57555 -7.02565 - H 10.50124 5.51555 -6.99332 - O 8.04968 6.11233 -7.73934 - H 7.21643 6.56140 -7.89962 - C 8.91641 10.50243 -5.73260 - H 7.85829 10.51094 -5.57366 - H 9.41369 10.81975 -4.83994 - H 9.16211 11.16798 -6.53358 - C -1.80426 -11.80087 10.05803 - C -0.66684 -11.00776 9.86515 - C -0.80360 -9.65045 9.58663 - C -2.07854 -9.07877 9.49944 - Si -3.20975 -9.86755 9.69124 - XX -3.07230 -11.23234 9.97131 - H -1.69818 -12.85370 10.27402 - H 0.31669 -11.44876 9.93242 - H -2.18465 -8.02595 9.28338 - H -3.94976 -11.84412 10.12008 - O -4.44829 -9.31221 9.60657 - H -4.36645 -8.37611 9.41010 - C 0.42320 -8.79504 9.37861 - H 0.21632 -7.79274 9.69087 - H 1.23414 -9.18812 9.95550 - H 0.68852 -8.79806 8.34208 - C 8.78885 10.64890 1.10171 - C 8.98478 12.02628 1.25805 - C 8.04636 12.92432 0.75661 - C 6.90681 12.44995 0.09606 - Si 6.71195 11.08014 -0.05945 - XX 7.65548 10.17706 0.44471 - H 9.51676 9.95232 1.49065 - H 9.86390 12.39223 1.76763 - H 6.17889 13.14655 -0.29291 - H 7.50432 9.11455 0.32409 - O 5.60493 10.61929 -0.70117 - H 5.06547 11.36204 -0.98194 - C 8.25772 14.40993 0.92527 - H 7.30875 14.90082 0.98425 - H 8.80982 14.59190 1.82354 - H 8.80431 14.78979 0.08751 - C 6.44103 -9.68504 10.06805 - C 5.48474 -10.68693 10.27226 - C 4.23971 -10.59711 9.65539 - C 3.94418 -9.50494 8.83093 - Si 4.89526 -8.50853 8.62786 - XX 6.14713 -8.59876 9.24807 - H 7.40671 -9.75472 10.54651 - H 5.71270 -11.52950 10.90827 - H 2.97845 -9.43525 8.35244 - H 6.88482 -7.82587 9.09054 - O 4.60817 -7.44754 7.82696 - H 3.71642 -7.53820 7.48327 - C 3.20828 -11.67773 9.87566 - H 2.58631 -11.75914 9.00879 - H 3.70131 -12.61125 10.04983 - H 2.60630 -11.42851 10.72441 - C 1.40514 9.60070 7.96385 - C 0.93192 10.43244 8.98572 - C 1.80439 10.89423 9.96768 - C 3.15486 10.52678 9.93312 - Si 3.62547 9.69958 8.91681 - XX 2.74828 9.23524 7.92945 - H 0.72843 9.24251 7.20220 - H -0.10987 10.71588 9.01239 - H 3.83159 10.88498 10.69476 - H 3.11335 8.59356 7.14119 - O 4.93732 9.34266 8.88325 - H 5.39678 9.74244 9.62532 - C 1.29398 11.79130 11.06983 - H 2.07908 12.44336 11.39127 - H 0.47387 12.37351 10.70480 - H 0.96737 11.19275 11.89441 - C 4.44847 -3.95248 13.87661 - C 3.93001 -5.24792 13.76262 - C 4.20323 -6.00998 12.62980 - C 4.99643 -5.48077 11.60475 - Si 5.51206 -4.19243 11.71813 - XX 5.23739 -3.42612 12.85712 - H 4.23653 -3.36140 14.75534 - H 3.31809 -5.65619 14.55337 - H 5.20839 -6.07187 10.72607 - H 5.63736 -2.42675 12.94503 - O 6.28259 -3.67832 10.72238 - H 6.37291 -4.32690 10.02041 - C 3.64402 -7.40722 12.50687 - H 4.30925 -8.00749 11.92195 - H 3.53970 -7.83669 13.48131 - H 2.68689 -7.36764 12.03020 - C -5.16170 -6.94894 12.29450 - C -5.87018 -5.80162 12.67093 - C -5.20544 -4.58559 12.80517 - C -3.82849 -4.51020 12.56372 - Si -3.12386 -5.65125 12.18935 - XX -3.79220 -6.87399 12.05436 - H -5.67733 -7.89212 12.19040 - H -6.93240 -5.85977 12.85719 - H -3.31281 -3.56698 12.66784 - H -3.24564 -7.75903 11.76399 - O -1.78622 -5.57802 11.95479 - H -1.48654 -4.67614 12.09050 - C -5.96964 -3.34818 13.21118 - H -5.50391 -2.48499 12.78336 - H -6.97778 -3.42032 12.86009 - H -5.96856 -3.26230 14.27769 - C 8.76532 1.48561 13.32638 - C 7.63807 2.12783 12.80028 - C 6.73454 1.41653 12.01522 - C 6.95332 0.05902 11.75196 - Si 8.07444 -0.57972 12.27518 - XX 8.98297 0.13545 13.06458 - H 9.46612 2.03728 13.93530 - H 7.46926 3.17507 13.00337 - H 6.25250 -0.49275 11.14301 - H 9.85251 -0.36000 13.47040 - O 8.28700 -1.89842 12.01945 - H 7.57710 -2.23592 11.46824 - C 5.51870 2.10925 11.44779 - H 4.72055 1.40369 11.34745 - H 5.21754 2.89723 12.10597 - H 5.75643 2.51765 10.48778 - C 0.74343 -9.21528 -11.15841 - C 0.18220 -10.49777 -11.17338 - C 0.53392 -11.42310 -10.19425 - C 1.44881 -11.07101 -9.19476 - Si 2.00696 -9.79553 -9.17991 - XX 1.65337 -8.86507 -10.16438 - H 0.47058 -8.49757 -11.91792 - H -0.52356 -10.76939 -11.94437 - H 1.72162 -11.78872 -8.43529 - H 2.08632 -7.87575 -10.15285 - O 2.89572 -9.45349 -8.20899 - H 3.02735 -10.19901 -7.61866 - C -0.07142 -12.80636 -10.21039 - H -0.13667 -13.17883 -9.20943 - H -1.05077 -12.76213 -10.63904 - H 0.54428 -13.45833 -10.79410 - C 5.06142 6.21065 13.65736 - C 5.70596 5.73251 12.51020 - C 5.28354 6.14769 11.25014 - C 4.21421 7.04333 11.13028 - Si 3.57320 7.51886 12.27116 - XX 3.99791 7.10143 13.53819 - H 5.38913 5.88858 14.63476 - H 6.53088 5.04160 12.60266 - H 3.88652 7.36539 10.15286 - H 3.50068 7.47030 14.42311 - O 2.53444 8.38890 12.15473 - H 2.37207 8.57093 11.22623 - C 5.97874 5.63197 10.01287 - H 5.92695 6.37073 9.24055 - H 7.00359 5.42452 10.23988 - H 5.49825 4.73518 9.68137 - C -13.63769 -2.44768 6.75433 - C -13.97105 -3.79672 6.92430 - C -12.96866 -4.76239 6.96001 - C -11.62736 -4.38432 6.82595 - Si -11.29584 -3.04263 6.65691 - XX -12.30371 -2.07158 6.62099 - H -14.41525 -1.69866 6.72661 - H -15.00570 -4.08839 7.02770 - H -10.84982 -5.13333 6.85366 - H -12.04653 -1.03088 6.48985 - O -9.99289 -2.67532 6.52669 - H -9.43454 -3.45490 6.57290 - C -13.32819 -6.21743 7.14335 - H -12.53206 -6.72027 7.65154 - H -14.22486 -6.29308 7.72228 - H -13.48241 -6.67009 6.18617 - C -8.81313 6.99010 -9.07053 - C -8.32689 5.93009 -9.84511 - C -7.24688 6.13108 -10.70054 - C -6.64715 7.39321 -10.78613 - Si -7.13072 8.44742 -10.01580 - XX -8.21666 8.24538 -9.15562 - H -9.65083 6.83419 -8.40704 - H -8.78953 4.95644 -9.77908 - H -5.80942 7.54913 -11.44965 - H -8.59174 9.06310 -8.55809 - O -6.54812 9.67347 -10.09891 - H -5.82427 9.64168 -10.72863 - C -6.72246 4.98784 -11.53597 - H -5.67381 5.11964 -11.70277 - H -6.88847 4.06451 -11.02128 - H -7.23351 4.96909 -12.47587 - C -10.13019 -1.87523 12.29438 - C -9.78440 -3.22594 12.16769 - C -9.56071 -3.77204 10.90657 - C -9.68161 -2.97038 9.76519 - Si -10.02552 -1.62707 9.89118 - XX -10.25043 -1.07793 11.15919 - H -10.30367 -1.45169 13.27258 - H -9.69110 -3.84432 13.04815 - H -9.50810 -3.39394 8.78699 - H -10.51717 -0.03594 11.25693 - O -10.14294 -0.84835 8.78246 - H -9.95755 -1.37422 8.00096 - C -9.18777 -5.22885 10.76996 - H -8.57391 -5.36014 9.90340 - H -8.64883 -5.54212 11.63963 - H -10.07624 -5.81661 10.66999 - C 6.57007 -6.86203 -11.86676 - C 6.45321 -8.12608 -12.45709 - C 5.69795 -9.11735 -11.83613 - C 5.05537 -8.84998 -10.62138 - Si 5.17161 -7.59286 -10.03428 - XX 5.93100 -6.59610 -10.65859 - H 7.15593 -6.09317 -12.34840 - H 6.94892 -8.33233 -13.39417 - H 4.46955 -9.61885 -10.13973 - H 6.02118 -5.62095 -10.20318 - O 4.54738 -7.33311 -8.85424 - H 4.07347 -8.11586 -8.56391 - C 5.57193 -10.48069 -12.47287 - H 4.62761 -10.91058 -12.21126 - H 5.63787 -10.38506 -13.53651 - H 6.36090 -11.11254 -12.12193 - C -3.69618 6.50981 12.80891 - C -3.04258 6.46442 11.57167 - C -1.87608 7.19824 11.37322 - C -1.35676 7.98149 12.41088 - Si -2.00680 8.02664 13.64133 - XX -3.17972 7.28881 13.84096 - H -4.60103 5.94060 12.96282 - H -3.44319 5.86018 10.77119 - H -0.45192 8.55071 12.25695 - H -3.68393 7.32384 14.79544 - O -1.50232 8.78753 14.64937 - H -0.70187 9.22500 14.35022 - C -1.17112 7.14927 10.03875 - H -0.12091 7.29329 10.18468 - H -1.34033 6.19718 9.58075 - H -1.55254 7.92267 9.40534 - C 11.04763 -10.13640 -1.61678 - C 12.33133 -9.84723 -2.09484 - C 13.07144 -8.81602 -1.52262 - C 12.53187 -8.06829 -0.46914 - Si 11.25520 -8.35586 0.00626 - XX 10.51100 -9.39272 -0.56908 - H 10.47361 -10.93625 -2.06068 - H 12.74753 -10.42405 -2.90750 - H 13.10592 -7.26837 -0.02526 - H 9.52069 -9.61579 -0.20031 - O 10.73105 -7.62950 1.02963 - H 11.36468 -6.96367 1.30674 - C 14.45593 -8.50414 -2.03821 - H 15.05343 -8.11272 -1.24149 - H 14.90601 -9.39865 -2.41522 - H 14.38951 -7.78007 -2.82314 - C -2.08006 -14.69452 6.05373 - C -1.44475 -13.44909 5.98074 - C -2.12271 -12.29770 6.37227 - C -3.43969 -12.38541 6.83899 - Si -4.07151 -13.62401 6.91160 - XX -3.38990 -14.78177 6.51792 - H -1.55416 -15.58761 5.75003 - H -0.42881 -13.38144 5.62069 - H -3.96558 -11.49232 7.14270 - H -3.88000 -15.74247 6.57424 - O -5.35089 -13.70922 7.36498 - H -5.66916 -12.83226 7.59133 - C -1.43752 -10.95446 6.29352 - H -1.82493 -10.31112 7.05576 - H -0.38473 -11.08216 6.43575 - H -1.61731 -10.51809 5.33322 - C -8.92851 8.36650 7.55118 - C -9.12452 8.82111 8.86073 - C -8.40794 9.91818 9.33143 - C -7.49143 10.56671 8.49516 - Si -7.29650 10.11459 7.19280 - XX -8.01696 9.01151 6.71942 - H -9.48438 7.51550 7.18608 - H -9.83158 8.32080 9.50588 - H -6.93558 11.41766 8.86026 - H -7.86577 8.66083 5.70919 - O -6.40615 10.74459 6.38037 - H -6.00091 11.47424 6.85471 - C -8.61934 10.40849 10.74384 - H -8.44481 11.46336 10.78511 - H -9.62442 10.20114 11.04671 - H -7.93860 9.90838 11.40062 - C -8.48226 -11.36055 2.42978 - C -8.66335 -12.74087 2.57777 - C -8.67257 -13.30952 3.84866 - C -8.50071 -12.50095 4.97857 - Si -8.32061 -11.12821 4.83139 - XX -8.31135 -10.55635 3.55355 - H -8.47510 -10.91947 1.44397 - H -8.79594 -13.36463 1.70613 - H -8.50787 -12.94205 5.96437 - H -8.17159 -9.49153 3.43938 - O -8.15365 -10.34273 5.92899 - H -8.18545 -10.88658 6.71940 - C -8.86792 -14.79832 4.00828 - H -9.35447 -14.99628 4.94047 - H -9.47166 -15.16691 3.20546 - H -7.91601 -15.28669 3.99204 - C 6.27595 13.47994 -8.05994 - C 6.20739 12.20828 -7.47845 - C 5.18479 11.90641 -6.58301 - C 4.22510 12.87459 -6.26419 - Si 4.29331 14.13929 -6.84253 - XX 5.32150 14.44287 -7.74288 - H 7.06913 13.71406 -8.75451 - H 6.94775 11.46137 -7.72438 - H 3.43189 12.64047 -5.56964 - H 5.37440 15.42387 -8.19148 - O 3.36104 15.07981 -6.53284 - H 2.73235 14.71314 -5.90684 - C 5.11083 10.53484 -5.95580 - H 4.08936 10.29103 -5.75077 - H 5.52180 9.81201 -6.62927 - H 5.66896 10.52955 -5.04288 - C 1.67686 11.30920 -9.46755 - C 2.92400 11.86053 -9.78483 - C 3.60960 11.42648 -10.91630 - C 3.05177 10.43869 -11.73673 - Si 1.81145 9.89037 -11.42118 - XX 1.12204 10.32675 -10.28352 - H 1.14511 11.64589 -8.58995 - H 3.35434 12.62256 -9.15198 - H 3.58353 10.10202 -12.61436 - H 0.16000 9.90145 -10.03878 - O 1.26960 8.93080 -12.21815 - H 1.86492 8.74794 -12.94870 - C 4.95474 12.02116 -11.25850 - H 5.09226 12.00508 -12.31949 - H 4.99753 13.03138 -10.90855 - H 5.72752 11.44831 -10.78996 - C -12.06889 10.12456 2.97009 - C -12.95778 10.19062 1.89048 - C -13.63445 9.04698 1.47481 - C -13.42597 7.83094 2.13646 - Si -12.54198 7.76525 3.21016 - XX -11.86154 8.91516 3.62817 - H -11.54405 11.01167 3.29247 - H -13.11857 11.12864 1.38005 - H -13.95082 6.94385 1.81406 - H -11.17583 8.86419 4.46099 - O -12.33943 6.58396 3.85293 - H -12.87753 5.90151 3.44515 - C -14.59314 9.11822 0.31036 - H -15.36672 8.39049 0.44026 - H -15.02675 10.09541 0.26460 - H -14.06534 8.91927 -0.59889 - C -11.67587 -9.07694 8.79492 - C -12.19777 -9.97404 7.85533 - C -11.76841 -9.92407 6.53176 - C -10.81477 -8.97672 6.14053 - Si -10.29574 -8.08454 7.07498 - XX -10.72740 -8.13471 8.40583 - H -12.00892 -9.11570 9.82154 - H -12.93345 -10.70486 8.15715 - H -10.48172 -8.93793 5.11391 - H -10.32480 -7.44266 9.13064 - O -9.36933 -7.16422 6.69492 - H -9.18506 -7.26382 5.75805 - C -12.33131 -10.89166 5.51835 - H -11.59636 -11.08768 4.76589 - H -12.59459 -11.80656 6.00676 - H -13.20187 -10.46632 5.06442 - C 11.92320 3.40836 -8.62086 - C 10.77512 3.47349 -9.41938 - C 10.55277 4.58363 -10.22981 - C 11.47734 5.63478 -10.24615 - Si 12.61915 5.56999 -9.45199 - XX 12.84276 4.45378 -8.63712 - H 12.09560 2.54721 -7.99226 - H 10.06187 2.66262 -9.40680 - H 11.30491 6.49588 -10.87475 - H 13.72843 4.40353 -8.02110 - O 13.51735 6.59110 -9.46785 - H 13.21661 7.27225 -10.07381 - C 9.31442 4.65386 -11.09105 - H 9.52366 5.22642 -11.97044 - H 9.01848 3.66464 -11.37151 - H 8.52371 5.12045 -10.54146 - C -4.20497 -13.19768 -10.68624 - C -4.10858 -12.54644 -11.92179 - C -4.02950 -11.15723 -11.97232 - C -4.04637 -10.41167 -10.78750 - Si -4.14224 -11.05933 -9.55868 - XX -4.22175 -12.45615 -9.50784 - H -4.26630 -14.27522 -10.64713 - H -4.09556 -13.12162 -12.83585 - H -3.98503 -9.33409 -10.82663 - H -4.29612 -12.95851 -8.55471 - O -4.15864 -10.33506 -8.40769 - H -4.09683 -9.40021 -8.61709 - C -3.92557 -10.45488 -13.30490 - H -3.37539 -9.54476 -13.18654 - H -3.42052 -11.08855 -14.00372 - H -4.90707 -10.23343 -13.66899 - C 9.20686 -10.81504 7.00633 - C 9.43202 -9.52249 6.51779 - C 10.04478 -8.56933 7.32690 - C 10.43578 -8.90348 8.62897 - Si 10.21187 -10.18896 9.11483 - XX 9.59574 -11.14740 8.30135 - H 8.73157 -11.55436 6.37874 - H 9.13037 -9.26474 5.51332 - H 10.91111 -8.16416 9.25659 - H 9.42204 -12.14448 8.67825 - O 10.59170 -10.51356 10.37971 - H 10.99506 -9.74975 10.79861 - C 10.28763 -7.17524 6.79995 - H 11.15943 -6.76493 7.26525 - H 10.43372 -7.21477 5.74075 - H 9.44176 -6.55814 7.02057 - C 11.65404 1.96763 9.47772 - C 11.32061 0.78208 10.14353 - C 12.24634 -0.25474 10.22488 - C 13.51065 -0.11170 9.64085 - Si 13.84227 1.06736 8.97871 - XX 12.91148 2.10994 8.89684 - H 10.93598 2.77188 9.41461 - H 10.34526 0.67175 10.59404 - H 14.22872 -0.91593 9.70397 - H 13.16873 3.02451 8.38324 - O 15.07041 1.20632 8.41141 - H 15.58237 0.40736 8.55698 - C 11.88670 -1.53346 10.94300 - H 12.77009 -1.96727 11.36285 - H 11.18832 -1.31909 11.72479 - H 11.44688 -2.21999 10.25013 - C 11.10694 13.85346 -4.43811 - C 9.89637 14.54114 -4.58514 - C 8.79024 14.17428 -3.82327 - C 8.88855 13.11767 -2.91012 - Si 10.09248 12.43372 -2.76384 - XX 11.20477 12.80254 -3.52986 - H 11.96491 14.13802 -5.02906 - H 9.82053 15.35626 -5.28960 - H 8.03055 12.83307 -2.31913 - H 12.13855 12.27206 -3.41642 - O 10.18800 11.40731 -1.87681 - H 9.34348 11.28483 -1.43705 - C 7.48461 14.91602 -3.98190 - H 6.95135 14.90179 -3.05439 - H 7.68194 15.92899 -4.26436 - H 6.89533 14.44284 -4.73938 - C 8.98794 -9.26970 -10.69041 - C 8.48314 -8.90049 -9.43787 - C 8.65489 -9.74247 -8.34232 - C 9.33238 -10.95826 -8.49330 - Si 9.83439 -11.32544 -9.73899 - XX 9.66176 -10.47890 -10.84062 - H 8.85471 -8.61660 -11.54022 - H 7.96054 -7.96260 -9.32138 - H 9.46561 -11.61136 -7.64353 - H 10.05116 -10.76371 -11.80686 - O 10.49255 -12.50652 -9.88569 - H 10.52339 -12.96258 -9.04149 - C 8.11044 -9.34425 -6.99139 - H 8.72411 -9.76373 -6.22171 - H 8.11150 -8.27760 -6.90669 - H 7.10989 -9.70923 -6.88832 - C 11.88049 -13.36820 3.39234 - C 13.11500 -13.12675 2.77775 - C 13.35065 -11.91003 2.14317 - C 12.35303 -10.92808 2.11970 - Si 11.12531 -11.16822 2.73091 - XX 10.88832 -12.39161 3.36898 - H 11.69775 -14.31201 3.88454 - H 13.88457 -13.88426 2.79588 - H 12.53579 -9.98430 1.62748 - H 9.93599 -12.57786 3.84306 - O 10.15621 -10.21435 2.70809 - H 10.47744 -9.44318 2.23517 - C 14.68209 -11.64961 1.48032 - H 14.90023 -10.60269 1.51718 - H 15.44834 -12.19183 1.99389 - H 14.64129 -11.96969 0.46012 - C -12.32820 6.10942 9.42030 - C -11.79402 4.98042 10.05277 - C -11.16265 5.10739 11.28722 - C -11.06200 6.36404 11.89601 - Si -11.59325 7.48684 11.26698 - XX -12.22808 7.35928 10.02574 - H -12.81789 6.01093 8.46272 - H -11.87167 4.01099 9.58313 - H -10.57227 6.46255 12.85352 - H -12.64018 8.23021 9.53784 - O -11.49548 8.70762 11.85837 - H -11.03613 8.62107 12.69688 - C -10.58652 3.88968 11.96938 - H -10.62585 4.02314 13.03034 - H -11.15583 3.02555 11.69723 - H -9.56959 3.75750 11.66402 - C 12.24596 -8.32611 -8.22912 - C 11.57060 -7.19481 -8.70251 - C 12.28186 -6.03916 -9.01440 - C 13.67238 -6.00848 -8.85461 - Si 14.34400 -7.13361 -8.38378 - XX 13.62893 -8.29565 -8.07018 - H 11.69423 -9.22251 -7.98720 - H 10.49795 -7.21848 -8.82579 - H 14.22410 -5.11210 -9.09651 - H 14.14988 -9.16832 -7.70498 - O 15.69476 -7.10379 -8.22855 - H 16.02742 -6.24079 -8.48578 - C 11.55348 -4.81899 -9.52499 - H 12.19813 -4.26460 -10.17461 - H 10.68078 -5.12402 -10.06381 - H 11.26534 -4.20370 -8.69835 - C 8.98524 -6.10095 10.88118 - C 9.37199 -4.94700 11.57315 - C 10.09117 -5.05531 12.76042 - C 10.42751 -6.31824 13.26230 - Si 10.04288 -7.46588 12.57415 - XX 9.31978 -7.35701 11.38034 - H 8.42740 -6.01692 9.96025 - H 9.11251 -3.97274 11.18594 - H 10.98538 -6.40227 14.18328 - H 9.02142 -8.24720 10.84656 - O 10.36965 -8.69271 13.06170 - H 10.86076 -8.59125 13.88026 - C 10.50835 -3.81071 13.50673 - H 11.42034 -3.99954 14.03346 - H 10.65687 -3.01092 12.81159 - H 9.74327 -3.53964 14.20395 - C -10.29654 -10.22488 -9.97964 - C -10.15167 -11.59201 -9.71510 - C -8.91896 -12.21100 -9.90463 - C -7.82433 -11.46622 -10.35972 - Si -7.96842 -10.10658 -10.62279 - XX -9.20788 -9.48413 -10.43227 - H -11.25272 -9.74481 -9.83263 - H -10.99610 -12.16656 -9.36403 - H -6.86815 -11.94631 -10.50672 - H -9.31963 -8.42948 -10.63632 - O -6.90505 -9.38307 -11.06489 - H -6.13815 -9.95546 -11.14129 - C -8.76270 -13.68553 -9.61932 - H -7.75847 -13.88408 -9.30778 - H -9.44036 -13.97229 -8.84256 - H -8.97849 -14.24506 -10.50545 - C -9.39214 -12.84509 10.03559 - C -9.71537 -11.99266 11.09806 - C -8.94065 -10.86217 11.34408 - C -7.83849 -10.57795 10.52896 - Si -7.51704 -11.42575 9.47231 - XX -8.29595 -12.56244 9.22489 - H -9.99306 -13.72193 9.84476 - H -10.56563 -12.21193 11.72690 - H -7.23755 -9.70109 10.71978 - H -8.04662 -13.22003 8.40525 - O -6.44639 -11.14964 8.68045 - H -6.02440 -10.34223 8.98312 - C -9.28924 -9.94276 12.49002 - H -8.99004 -8.94394 12.24965 - H -10.34556 -9.96779 12.65880 - H -8.77916 -10.26496 13.37374 - C -6.71642 12.43681 12.76762 - C -6.04871 12.41376 11.53731 - C -4.96980 11.55457 11.34669 - C -4.55265 10.71364 12.38538 - Si -5.21671 10.73654 13.60893 - XX -6.30157 11.60044 13.80066 - H -7.55327 13.10326 12.91545 - H -6.37053 13.06247 10.73603 - H -3.71577 10.04719 12.23755 - H -6.81665 11.61818 14.74975 - O -4.81150 9.91965 14.61794 - H -4.06198 9.39640 14.32457 - C -4.24963 11.52975 10.01977 - H -3.85292 10.55104 9.84751 - H -4.93520 11.77954 9.23710 - H -3.45045 12.24109 10.03430 - C -10.85392 -12.99372 -2.78794 - C -10.21338 -13.92914 -3.60934 - C -10.37640 -13.86971 -4.99084 - C -11.18089 -12.87448 -5.55855 - Si -11.81795 -11.94416 -4.74166 - XX -11.65404 -12.00386 -3.35257 - H -10.72746 -13.03985 -1.71642 - H -9.59276 -14.69688 -3.17142 - H -11.30739 -12.82835 -6.63013 - H -12.14818 -11.28225 -2.71894 - O -12.59944 -10.97737 -5.29312 - H -12.60541 -11.07675 -6.24795 - C -9.68553 -14.87866 -5.87676 - H -9.47056 -14.43245 -6.82525 - H -8.77269 -15.19267 -5.41519 - H -10.32379 -15.72578 -6.01763 - C 9.82181 5.34170 11.35239 - C 10.52097 4.25193 11.88494 - C 11.69031 4.46247 12.61086 - C 12.16692 5.76399 12.80819 - Si 11.47159 6.84778 12.27853 - XX 10.29582 6.63615 11.54860 - H 8.91479 5.17835 10.78930 - H 10.15329 3.24790 11.73274 - H 13.07395 5.92732 13.37123 - H 9.75646 7.47685 11.13777 - O 11.93458 8.11207 12.47022 - H 12.74333 8.08180 12.98655 - C 12.44439 3.28712 13.18526 - H 12.94798 3.58908 14.07972 - H 11.75729 2.49870 13.41164 - H 13.16227 2.94061 12.47144 - C -13.54648 12.36520 6.34988 - C -14.11940 11.09750 6.50676 - C -13.32004 10.00951 6.84725 - C -11.94331 10.18327 7.03270 - Si -11.37350 11.44405 6.87669 - XX -12.17720 12.53806 6.53433 - H -14.16650 13.20914 6.08580 - H -15.18144 10.96344 6.36369 - H -11.32324 9.33940 7.29680 - H -11.73519 13.51601 6.41332 - O -10.03611 11.61288 7.05685 - H -9.63533 10.77106 7.28555 - C -13.93803 8.64217 7.01646 - H -13.37629 8.08343 7.73563 - H -14.94752 8.74647 7.35533 - H -13.92803 8.12770 6.07833 - C 10.39058 9.66478 -9.88481 - C 9.35618 8.80753 -10.27867 - C 9.00218 8.71496 -11.62207 - C 9.68068 9.47907 -12.57902 - Si 10.70943 10.33161 -12.18729 - XX 11.06542 10.42478 -10.83652 - H 10.66515 9.73658 -8.84282 - H 8.83277 8.21805 -9.54047 - H 9.40611 9.40726 -13.62107 - H 11.86339 11.08608 -10.53267 - O 11.36852 11.07393 -13.11687 - H 11.00462 10.89384 -13.98674 - C 7.88652 7.79036 -12.04690 - H 8.07239 7.44019 -13.04074 - H 7.83997 6.95668 -11.37785 - H 6.95656 8.31913 -12.02314 - C 7.50876 13.75031 10.12910 - C 8.15515 14.20541 11.28456 - C 8.29501 13.36079 12.38259 - C 7.78920 12.05635 12.33119 - Si 7.14634 11.60376 11.18206 - XX 7.00571 12.45299 10.07796 - H 7.40032 14.40552 9.27746 - H 8.54534 15.21167 11.32422 - H 7.89766 11.40119 13.18289 - H 6.50705 12.10189 9.18663 - O 6.65496 10.33657 11.13210 - H 6.83317 9.89141 11.96374 - C 8.99218 13.85162 13.62882 - H 9.46622 13.02784 14.12032 - H 9.72939 14.57977 13.36178 - H 8.27504 14.29519 14.28749 - C 14.32030 11.77539 -8.95573 - C 14.67114 10.79423 -8.02073 - C 13.83805 10.53760 -6.93503 - C 12.64954 11.26070 -6.77840 - Si 12.30063 12.23650 -7.70831 - XX 13.13825 12.49461 -8.79998 - H 14.96651 11.97444 -9.79785 - H 15.58800 10.23642 -8.14155 - H 12.00332 11.06165 -5.93628 - H 12.86760 13.25152 -9.52129 - O 11.14610 12.93893 -7.55617 - H 10.69277 12.64165 -6.76390 - C 14.21644 9.47935 -5.92655 - H 13.32922 9.05035 -5.50973 - H 14.78925 8.71525 -6.40920 - H 14.79897 9.92253 -5.14608 - C -9.95511 9.03486 -12.01981 - C -9.90897 10.40466 -12.30530 - C -11.09018 11.13463 -12.40769 - C -12.32404 10.49881 -12.22517 - Si -12.36992 9.13650 -11.94125 - XX -11.18226 8.40245 -11.83825 - H -9.03888 8.46863 -11.94039 - H -8.95714 10.89516 -12.44611 - H -13.24028 11.06502 -12.30459 - H -11.21784 7.34577 -11.61801 - O -13.56851 8.51885 -11.76392 - H -14.27662 9.15879 -11.86720 - C -11.04041 12.61207 -12.71563 - H -11.88078 13.09855 -12.26616 - H -10.13585 13.02783 -12.32351 - H -11.06940 12.75668 -13.77539 - C 12.25406 13.28263 9.47645 - C 11.16910 12.40549 9.59278 - C 11.36191 11.12289 10.09916 - C 12.64078 10.71040 10.49204 - Si 13.71979 11.58273 10.37639 - XX 13.52597 12.87239 9.86721 - H 12.10448 14.27747 9.08365 - H 10.18257 12.72369 9.28967 - H 12.79037 9.71555 10.88484 - H 14.36294 13.54900 9.77750 - O 14.96209 11.18203 10.75805 - H 14.92179 10.27900 11.08131 - C 10.19177 10.17687 10.22459 - H 10.35778 9.51103 11.04553 - H 9.29652 10.73754 10.39553 - H 10.09166 9.61170 9.32155 - C -13.46371 -9.55060 -14.69307 - C -13.56015 -10.66741 -13.85435 - C -13.42708 -10.51694 -12.47657 - C -13.19679 -9.24879 -11.92994 - Si -13.10085 -8.13813 -12.76409 - XX -13.23468 -8.28936 -14.14945 - H -13.56697 -9.66737 -15.76178 - H -13.73780 -11.64570 -14.27599 - H -13.09355 -9.13205 -10.86124 - H -13.16029 -7.42782 -14.79647 - O -12.87718 -6.90621 -12.23308 - H -12.81061 -6.97678 -11.27801 - C -13.53113 -11.72146 -11.57192 - H -13.92198 -11.42150 -10.62210 - H -14.18433 -12.44435 -12.01424 - H -12.56074 -12.15211 -11.43838 diff --git a/run.log b/run.log index 08780f9..fc01af0 100644 --- a/run.log +++ b/run.log @@ -2,10 +2,10 @@ ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## -Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48) -[GCC 11.1.0] +Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) +[GCC 8.4.0] -Program started on Sunday, 24 Oct 2021 at 00:46:13 +Program started on Friday, 05 Nov 2021 at 04:36:09 Environment variables: OMP_STACKSIZE = Not set @@ -21,9 +21,9 @@ ghosts = no lps = no maxcyc = 3 maxstep = 0.3 -nprocs = 2 +nprocs = 4 opt = no -qmprog = g09 +qmprog = g16 readhessian = no switchcyc = 3 tol_factor = 1.2 @@ -35,9 +35,10 @@ vdwforces = no combrule = * dens = 0.75 +init = yes isave = 1000 ljname = phb.pot -ncores = 1 +ncores = 3 nmol = 1 100 nstep = 40000 60000 50000 outname = phb @@ -45,6 +46,7 @@ press = 1.0 progname = dice temp = 300.0 title = Diceplayer run +upbuf = 360 ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: @@ -53,9 +55,15 @@ title = Diceplayer run chgmult = 0 1 level = MP2/aug-cc-pVTZ pop = chelpg -qmprog = g09 +qmprog = g16 +========================================================================================== + +Program dice found at /usr/local/bin/dice +Program g16 found at /usr/local/g16/g16 +Program formchk found at /usr/local/g16/formchk + ========================================================================================== Potential parameters from file phb.pot: ------------------------------------------------------------------------------------------ @@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1: +Molecule type 1 - PHENOL: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -149,7 +157,7 @@ Molecule type 1: Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye -Molecule type 2: +Molecule type 2 - PLACEHOLDER: Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 @@ -166,12 +174,65 @@ Molecule type 2: New values: Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 - Major principal axis = ( 1.000000 , -0.000000 , 0.000000 ) - Inter principal axis = ( 0.000000 , 1.000000 , -0.000000 ) - Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 ) + Major principal axis = ( -1.000000 , 0.000000 , 0.000000 ) + Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 5.67 , 5.13 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye ========================================================================================== + +Starting the iterative process. + +------------------------------------------------------------------------------------------ + Step # 1 +------------------------------------------------------------------------------------------ + +Simulation process step01/p01 initiated with pid 7039 +Simulation process step01/p02 initiated with pid 7040 +Simulation process step01/p03 initiated with pid 7041 +Simulation process step01/p04 initiated with pid 7042 +p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 +p03> NPT thermalization initiated on 05 Nov 2021 at 04:42:40 +p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 +p01> NPT thermalization initiated on 05 Nov 2021 at 04:42:40 +p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 +p04> NPT thermalization initiated on 05 Nov 2021 at 04:42:52 +p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 04:36:09 +p02> NPT thermalization initiated on 05 Nov 2021 at 04:42:54 + +------------------------------------------------------------------------------------------ + Step # 2 +------------------------------------------------------------------------------------------ + +Simulation process step02/p01 initiated with pid 7127 +Simulation process step02/p02 initiated with pid 7128 +Simulation process step02/p03 initiated with pid 7129 +Simulation process step02/p04 initiated with pid 7130 +p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 +p02> NPT thermalization initiated on 05 Nov 2021 at 05:10:41 +p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 +p01> NPT thermalization initiated on 05 Nov 2021 at 05:10:49 +p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 +p03> NPT thermalization initiated on 05 Nov 2021 at 05:10:51 +p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:04:04 +p04> NPT thermalization initiated on 05 Nov 2021 at 05:10:57 + +------------------------------------------------------------------------------------------ + Step # 3 +------------------------------------------------------------------------------------------ + +Simulation process step03/p01 initiated with pid 7182 +Simulation process step03/p02 initiated with pid 7183 +Simulation process step03/p03 initiated with pid 7184 +Simulation process step03/p04 initiated with pid 7185 +p04> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 +p04> NPT thermalization initiated on 05 Nov 2021 at 05:38:40 +p01> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 +p01> NPT thermalization initiated on 05 Nov 2021 at 05:38:46 +p03> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 +p03> NPT thermalization initiated on 05 Nov 2021 at 05:38:51 +p02> NVT thermalization initiated (from random configuration) on 05 Nov 2021 at 05:32:04 +p02> NPT thermalization initiated on 05 Nov 2021 at 05:38:51 diff --git a/run.log.backup b/run.log.backup index cd56ae8..9659e04 100644 --- a/run.log.backup +++ b/run.log.backup @@ -2,10 +2,10 @@ ############# Welcome to DICEPLAYER version 1.0 ############# ########################################################################################## -Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48) -[GCC 11.1.0] +Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00) +[GCC 8.4.0] -Program started on Sunday, 24 Oct 2021 at 00:44:02 +Program started on Friday, 05 Nov 2021 at 04:35:58 Environment variables: OMP_STACKSIZE = Not set @@ -21,9 +21,9 @@ ghosts = no lps = no maxcyc = 3 maxstep = 0.3 -nprocs = 2 +nprocs = 4 opt = no -qmprog = g09 +qmprog = g16 readhessian = no switchcyc = 3 tol_factor = 1.2 @@ -35,9 +35,10 @@ vdwforces = no combrule = * dens = 0.75 +init = yes isave = 1000 ljname = phb.pot -ncores = 1 +ncores = 3 nmol = 1 100 nstep = 40000 60000 50000 outname = phb @@ -45,6 +46,7 @@ press = 1.0 progname = dice temp = 300.0 title = Diceplayer run +upbuf = 360 ------------------------------------------------------------------------------------------ GAUSSIAN variables being used in this run: @@ -53,9 +55,15 @@ title = Diceplayer run chgmult = 0 1 level = MP2/aug-cc-pVTZ pop = chelpg -qmprog = g09 +qmprog = g16 +========================================================================================== + +Program dice found at /usr/local/bin/dice +Program g16 found at /usr/local/g16/g16 +Program formchk found at /usr/local/g16/formchk + ========================================================================================== Potential parameters from file phb.pot: ------------------------------------------------------------------------------------------ @@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass ========================================================================================== -Molecule type 1: +Molecule type 1 - PHENOL: Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 @@ -138,18 +146,18 @@ Molecule type 1: Translating and rotating molecule to standard orientation... Done New values: - Center of mass = ( -0.0000 , 0.0000 , 0.0000 ) + Center of mass = ( -0.0000 , -0.0000 , -0.0000 ) Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03 Major principal axis = ( 1.000000 , 0.000000 , 0.000000 ) Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 ) - Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) Characteristic lengths = ( 11.97 , 5.27 , 2.99 ) Total mass = 226.28 au Total charge = -0.0000 e Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye -Molecule type 2: +Molecule type 2 - PLACEHOLDER: Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 @@ -164,14 +172,21 @@ Molecule type 2: Translating and rotating molecule to standard orientation... Done New values: - Center of mass = ( 1.6067 , -1.0929 , 0.0026 ) - Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02 - Major principal axis = ( 0.899747 , -0.436411 , 0.000541 ) - Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 ) - Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 ) - Characteristic lengths = ( 5.67 , 5.05 , 1.51 ) + Center of mass = ( 0.0000 , -0.0000 , 0.0000 ) + Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02 + Major principal axis = ( -1.000000 , 0.000000 , 0.000000 ) + Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 ) + Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 ) + Characteristic lengths = ( 5.67 , 5.13 , 1.51 ) Total mass = 112.20 au Total charge = -0.0000 e - Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) Total = 2.3347 Debye + Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye ========================================================================================== + +Starting the iterative process. + +------------------------------------------------------------------------------------------ + Step # 1 +------------------------------------------------------------------------------------------ +