ParametrizANI.ipynb

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      "cell_type": "markdown",
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        "<a href=\"https://colab.research.google.com/github/pablo-arantes/ParametrizANI/blob/main/ParametrizANI.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "pj2BWZxUDbEE"
      },
      "source": [
        "# **ParametrizANI - Dihedral Parametrization in the Cloud with TorchANI**\n",
        "\n",
        "We have found ourselves several times in a situation where we have to parametrize compounds for running Molecular Dynamics Simulations.\n",
        "This is a Jupyter notebook to set up a protocol for parametrization of small molecules dihedrals for GAFF and OpenFF force fields using TorchANI as a reference, a PyTorch-based program for training/inference of ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces and other physical properties of molecular systems.  TorchANI is open-source and freely available on GitHub: https://github.com/aiqm/torchani.\n",
        "\n",
        "The main goal of this notebook is to demonstrate how to harness the power of cloud-computing to parametrize compounds in a cheap and yet feasible fashion.\n",
        "\n",
        "---\n",
        "\n",
        " **This notebook is NOT a standard protocol for parametrization!** It is just simple parametrization pipeline illustrating each step of a protocol.\n",
        "\n",
        "---\n",
        "**Bugs**\n",
        "- If you encounter any bugs, please report the issue to https://github.com/pablo-arantes/ParametrizANI/issues\n",
        "\n",
        "**Acknowledgments**\n",
        "- We would like to thank the OpenMM team for developing an excellent and open source engine.\n",
        "\n",
        "- We would like to thank the [Roitberg](https://roitberg.chem.ufl.edu/) team for developing the fantastic [TorchANI](https://github.com/aiqm/torchani).\n",
        "\n",
        "- We would like to thank the [Xavier Barril](http://www.ub.edu/bl/) team for their protocol on dihedrals parametrization and for the genetic algorithm script.\n",
        "\n",
        "- We would like to thank [iwatobipen](https://twitter.com/iwatobipen) for his fantastic [blog](https://iwatobipen.wordpress.com/) on chemoinformatics.\n",
        "\n",
        "- Also, credit to [David Koes](https://github.com/dkoes) for his awesome [py3Dmol](https://3dmol.csb.pitt.edu/) plugin.\n",
        "\n",
        "\n",
        "- Finally, we would like to thank [Making it rain](https://github.com/pablo-arantes/making-it-rain) team, **Pablo R. Arantes** ([@pablitoarantes](https://twitter.com/pablitoarantes)), **Marcelo D. Polêto** ([@mdpoleto](https://twitter.com/mdpoleto)), **Conrado Pedebos** ([@ConradoPedebos](https://twitter.com/ConradoPedebos)) and **Rodrigo Ligabue-Braun** ([@ligabue_braun](https://twitter.com/ligabue_braun)), for their amazing work.\n",
        "\n",
        "- For related notebooks see: https://github.com/pablo-arantes/ParametrizANI"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **Overview:**\n",
        "\n",
        "**1.** Create the conformers for each dihedral angle.\n",
        "\n",
        "**2.** Calculate reference curve with TorchANI.\n",
        "\n",
        "**3.** Run OpenMM minimization with values ELE+VdW (without dihedral potential contribution).\n",
        "\n",
        "**4.** Use a genetic algorithm to optimize dihedral values with respect to TorchANI reference.\n",
        "\n",
        "**5.** Run OpenMM minimization with new dihedral parameters.\n",
        "\n",
        "**6.** Check if the dihedral angle has the same profile as in TorchANI.\n",
        "\n",
        "**7.** Create your topology and download the files."
      ],
      "metadata": {
        "id": "Q22JioNfAukL"
      }
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **Setting the environment for the calculation**\n",
        "\n",
        "Firstly, we need to install all necessary libraries and packages for our protocol. The main packages we will be installing are:\n",
        "\n",
        "1.    Anaconda (https://docs.conda.io/en/latest/miniconda.html)\n",
        "2.    OpenMM (https://openmm.org/)\n",
        "3.    RDKit (https://www.rdkit.org/)\n",
        "4.    py3Dmol (https://pypi.org/project/py3Dmol/)\n",
        "5.    Numpy (https://numpy.org/)\n",
        "6.    Matplotlib (https://matplotlib.org/)\n",
        "7.    TorchANI (https://aiqm.github.io/torchani/)"
      ],
      "metadata": {
        "id": "CdeePM_zBswM"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Install Conda Colab**\n",
        "#@markdown It will restart the kernel (session), don't worry.\n",
        "!pip install -q condacolab\n",
        "import condacolab\n",
        "condacolab.install()"
      ],
      "metadata": {
        "cellView": "form",
        "id": "mNtVgIFepcVN",
        "outputId": "77386fd5-96fe-42bb-c22c-23f8cbb4e02f",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[2K     \u001b[32m/\u001b[0m \u001b[32m34.8 kB\u001b[0m \u001b[31m116.2 kB/s\u001b[0m \u001b[33m0:00:00\u001b[0m\n",
            "\u001b[?25h  Installing build dependencies ... \u001b[?25l\u001b[?25hdone\n",
            "  Getting requirements to build wheel ... \u001b[?25l\u001b[?25hdone\n",
            "  Preparing metadata (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "  Building wheel for condacolab (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "⏬ Downloading https://github.com/jaimergp/miniforge/releases/latest/download/Mambaforge-colab-Linux-x86_64.sh...\n",
            "📦 Installing...\n",
            "📌 Adjusting configuration...\n",
            "🩹 Patching environment...\n",
            "⏲ Done in 0:00:21\n",
            "🔁 Restarting kernel...\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Install dependencies**\n",
        "#@markdown It will take a few minutes, please, drink a coffee and wait. ;-)\n",
        "# install dependencies\n",
        "import subprocess\n",
        "import sys\n",
        "subprocess.run(\"rm -rf /usr/local/conda-meta/pinned\", shell=True)\n",
        "subprocess.run(\"pip -q install py3Dmol\", shell=True)\n",
        "subprocess.run(\"mamba install pytorch torchvision -c pytorch\", shell=True)\n",
        "subprocess.run(\"pip install torchani\", shell=True)\n",
        "subprocess.run(\"pip install ase\", shell=True)\n",
        "subprocess.run(\"mamba install openmm=7.7.0\", shell=True)\n",
        "subprocess.run(\"mamba install openmmforcefields -c conda-forge -y\", shell=True)\n",
        "subprocess.run(\"mamba install -c conda-forge openbabel -y\", shell=True)\n",
        "\n"
      ],
      "metadata": {
        "cellView": "form",
        "id": "fUDu7ftnpyHn"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "%%capture\n",
        "%%bash\n",
        "\n",
        "#@title **Install dependencies for Genetic Algorithm**\n",
        "#@markdown It will be fast, I promise. :-P\n",
        "# install dependencies\n",
        "mamba create -n genetic python=2.7 --yes\n",
        "source activate genetic\n",
        "pip install Pyevolve\n",
        "pip install numpy"
      ],
      "metadata": {
        "cellView": "form",
        "id": "WLnQjyuvVzGt"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "lOKg9eH_ueRn",
        "cellView": "form",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "0f781442-bc66-4e84-addc-b4046180585e"
      },
      "source": [
        "#@title **Check if you correctly allocated GPU nodes**\n",
        "\n",
        "gpu_info = !nvidia-smi\n",
        "gpu_info = '\\n'.join(gpu_info)\n",
        "if gpu_info.find('failed') >= 0:\n",
        "  print('Select the Runtime > \"Change runtime type\" menu to enable a GPU accelerator, ')\n",
        "  print('and then re-execute this cell.')\n",
        "else:\n",
        "  print(gpu_info)"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Thu Dec 15 04:49:31 2022       \n",
            "+-----------------------------------------------------------------------------+\n",
            "| NVIDIA-SMI 460.32.03    Driver Version: 460.32.03    CUDA Version: 11.2     |\n",
            "|-------------------------------+----------------------+----------------------+\n",
            "| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |\n",
            "| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |\n",
            "|                               |                      |               MIG M. |\n",
            "|===============================+======================+======================|\n",
            "|   0  Tesla T4            Off  | 00000000:00:04.0 Off |                    0 |\n",
            "| N/A   39C    P0    25W /  70W |      0MiB / 15109MiB |      0%      Default |\n",
            "|                               |                      |                  N/A |\n",
            "+-------------------------------+----------------------+----------------------+\n",
            "                                                                               \n",
            "+-----------------------------------------------------------------------------+\n",
            "| Processes:                                                                  |\n",
            "|  GPU   GI   CI        PID   Type   Process name                  GPU Memory |\n",
            "|        ID   ID                                                   Usage      |\n",
            "|=============================================================================|\n",
            "|  No running processes found                                                 |\n",
            "+-----------------------------------------------------------------------------+\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Please, provide the necessary information for the molecule**:\n",
        "\n",
        "#@markdown Type the smiles or filename (PDB and MOL formats) of your molecule. **Ex: C=CC(=O)OC, molecule.pdb or molecule.mol**\n",
        "\n",
        "#@markdown Just remind you that if you want to use pdb or mol file, you should first upload the file here in Colab.\n",
        "\n",
        "#@markdown If you don't know the exactly smiles, please, check at https://pubchem.ncbi.nlm.nih.gov/\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import AllChem\n",
        "from rdkit.Chem import Draw\n",
        "from rdkit.Chem import rdMolTransforms\n",
        "from rdkit.Chem.Draw import rdMolDraw2D\n",
        "from rdkit.Chem import rdDepictor\n",
        "from IPython.display import SVG\n",
        "import ipywidgets as widgets\n",
        "import rdkit\n",
        "from rdkit.Chem.Draw import IPythonConsole\n",
        "AllChem.SetPreferCoordGen(True)\n",
        "from IPython.display import Image\n",
        "from openbabel import pybel\n",
        "\n",
        "import os\n",
        "\n",
        "def mol_with_atom_index(mol):\n",
        "    for atom in mol.GetAtoms():\n",
        "        atom.SetAtomMapNum(atom.GetIdx())\n",
        "    return mol\n",
        "\n",
        "import py3Dmol\n",
        "\n",
        "\n",
        "Type = \"smiles\" #@param [\"smiles\", \"pdb\", \"mol\"]\n",
        "\n",
        "smiles_or_filename = 'C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2' #@param {type:\"string\"}\n",
        "workDir = \"/content/\"\n",
        "\n",
        "if Type == \"smiles\":\n",
        "  Smiles = smiles_or_filename\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "elif Type == \"pdb\":\n",
        "  mol= [m for m in pybel.readfile(filename=smiles_or_filename, format='pdb')][0]\n",
        "  out=pybel.Outputfile(filename='mol.mol',format='mol',overwrite=True)\n",
        "  out.write(mol)\n",
        "  out.close()\n",
        "  mol = Chem.MolFromMolFile('mol.mol')\n",
        "  Smiles = Chem.MolToSmiles(mol)\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "else:\n",
        "  mol = Chem.MolFromMolFile(smiles_or_filename)\n",
        "  Smiles = Chem.MolToSmiles(mol)\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "\n",
        "d2d = rdMolDraw2D.MolDraw2DSVG(600, 600)\n",
        "d2d.drawOptions().addAtomIndices=True\n",
        "d2d.DrawMolecule(hmol)\n",
        "d2d.FinishDrawing()\n",
        "svg = d2d.GetDrawingText()\n",
        "with open('smiles.svg', 'w') as f:\n",
        "    f.write(svg)\n",
        "print(\"Smiles: \" + str(Smiles))\n",
        "SVG(svg)"
      ],
      "metadata": {
        "cellView": "form",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 639
        },
        "id": "Zstx-CeRJPJA",
        "outputId": "75d9ee02-9ae3-4337-818f-a1a447eaeb00"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Smiles: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2\n"
          ]
        },
        {
          "output_type": "execute_result",
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          },
          "metadata": {},
          "execution_count": 11
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title ### **Set your dihedral angle (Geometry Optimization with MMFF94 or TorchANI)**\n",
        "#@markdown Type the number of atoms for your dihedral angle.\n",
        "#@markdown The dihedral angle we will parametrize will be defined by these atoms.\n",
        "from termcolor import colored\n",
        "from rdkit.Chem import rdForceFieldHelpers\n",
        "\n",
        "atom1 = '6' #@param {type:\"string\"}\n",
        "atom2 = '7' #@param {type:\"string\"}\n",
        "atom3 = '8' #@param {type:\"string\"}\n",
        "atom4 = '9' #@param {type:\"string\"}\n",
        "\n",
        "#@markdown Select step size in degrees for the dihedral angle rotation:\n",
        "degrees_steps = \"10\" #@param [\"5\",\"10\", \"15\", \"20\", \"30\", \"45\", \"60\"]\n",
        "with open('degrees.dat', 'w') as f:\n",
        "  f.write(degrees_steps)\n",
        "\n",
        "optimization = \"MMFF94\" #@param [\"ANI\", \"MMFF94\"]\n",
        "\n",
        "if optimization == \"MMFF94\":\n",
        "  mol = Chem.MolFromSmiles(Smiles)\n",
        "  new_match = hmol.GetSubstructMatch(mol)\n",
        "  hmol = Chem.AddHs(mol)\n",
        "  AllChem.EmbedMolecule(hmol)\n",
        "  mp = rdForceFieldHelpers.MMFFGetMoleculeProperties(hmol)\n",
        "  ff = rdForceFieldHelpers.MMFFGetMoleculeForceField(hmol, mp)\n",
        "  # for atidx in new_match:\n",
        "  #   ff.MMFFAddPositionConstraint(atidx,0.05,200)\n",
        "  # maxIters = 10\n",
        "  # while ff.Minimize(maxIts=1000) and maxIters>0:\n",
        "  #   maxIters -= 1\n",
        "  AllChem.OptimizeMolecule(ff, maxIters=200)\n",
        "  ff.Minimize()\n",
        "  charge_mol = Chem.rdPartialCharges.ComputeGasteigerCharges(hmol)\n",
        "  charge = Chem.GetFormalCharge(hmol)\n",
        "  print(\"Charge = \" + str(charge))\n",
        "  if not charge == 0:\n",
        "    print(colored(\"ANI cannot do charged system yet, stay tuned!\", 'red'))\n",
        "    exit()\n",
        "  else:\n",
        "    pass\n",
        "  mol_end = mol_with_atom_index(hmol)\n",
        "  IPythonConsole.drawMol3D(hmol)\n",
        "else:\n",
        "  from typing import List\n",
        "  from ase import Atoms\n",
        "  from ase.lattice.cubic import Diamond\n",
        "  from ase.md.langevin import Langevin\n",
        "  from ase.optimize import BFGS\n",
        "  from ase import io\n",
        "  from ase.io import read, write\n",
        "  from ase import units\n",
        "  from ase.constraints import ExternalForce, FixInternals\n",
        "  import torch\n",
        "  import torchani\n",
        "  import pandas as pd\n",
        "  import numpy as np\n",
        "  from torchani.units import HARTREE_TO_KCALMOL\n",
        "  device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')\n",
        "\n",
        "  model = torchani.models.ANI2x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI2x().ase()\n",
        "  print(\"Model = ANI2x\")\n",
        "\n",
        "\n",
        "  def mol2arr(mols, device=device):\n",
        "      coordinates = []\n",
        "      spices = []\n",
        "      for mol in mols:\n",
        "          pos = mol.GetConformer().GetPositions().tolist()\n",
        "          atomnums = [a.GetAtomicNum() for a in mol.GetAtoms()]\n",
        "          coordinates.append(pos)\n",
        "          spices.append(atomnums)\n",
        "      coordinates = torch.tensor(coordinates, requires_grad=True, device=device)\n",
        "      species = torch.tensor(spices, device=device)\n",
        "      return coordinates, species\n",
        "\n",
        "  mol = Chem.MolFromSmiles(Smiles)\n",
        "  new_match = hmol.GetSubstructMatch(mol)\n",
        "  hmol = Chem.AddHs(mol)\n",
        "  AllChem.EmbedMolecule(hmol)\n",
        "  mp = rdForceFieldHelpers.MMFFGetMoleculeProperties(hmol)\n",
        "  ff = rdForceFieldHelpers.MMFFGetMoleculeForceField(hmol, mp)\n",
        "  # for atidx in new_match:\n",
        "  #   ff.MMFFAddPositionConstraint(atidx,0.05,200)\n",
        "  # maxIters = 10\n",
        "  # while ff.Minimize(maxIts=1000) and maxIters>0:\n",
        "  #   maxIters -= 1\n",
        "  AllChem.OptimizeMolecule(ff, maxIters=200)\n",
        "  ff.Minimize()\n",
        "  charge_mol = Chem.rdPartialCharges.ComputeGasteigerCharges(hmol)\n",
        "  charge = Chem.GetFormalCharge(hmol)\n",
        "  print(\"Charge = \" + str(charge))\n",
        "  if not charge == 0:\n",
        "    print(colored(\"ANI cannot do charged system yet, stay tuned!\", 'red'))\n",
        "    exit()\n",
        "  else:\n",
        "    pass\n",
        "  AllChem.MolToMolFile(hmol, (os.path.join(workDir, f\"start.mol\")))\n",
        "  mol_deg = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start.mol\")), removeHs=False)\n",
        "  mol = io.read(os.path.join(workDir, f\"start.mol\"))\n",
        "  coordinates, species = mol2arr([mol_deg], device)\n",
        "  tensor1 = coordinates.detach().numpy()\n",
        "  atoms = Atoms(mol, positions=tensor1[0])\n",
        "  atoms.center(vacuum=3.0)\n",
        "  atoms.set_calculator(calculator)\n",
        "  print(\"Begin minimizing \")\n",
        "  opt = BFGS(atoms)\n",
        "  opt.run(fmax=0.0001)\n",
        "  write((os.path.join(workDir, f\"start_min.xyz\")), format=\"xyz\", images=atoms)\n",
        "\n",
        "  atomic_symbols = []\n",
        "  xyz_coordinates = []\n",
        "\n",
        "  with open((os.path.join(workDir, f\"start_min.xyz\")), \"r\") as file:\n",
        "    for line_number,line in enumerate(file):\n",
        "      if line_number == 0:\n",
        "        num_atoms = int(line)\n",
        "      elif line_number == 1:\n",
        "        comment = line # might have useful information\n",
        "      else:\n",
        "        atomic_symbol, x, y, z = line.split()\n",
        "        atomic_symbols.append(atomic_symbol)\n",
        "        xyz_coordinates.append([float(x),float(y),float(z)])\n",
        "\n",
        "  from rdkit.Geometry import Point3D\n",
        "  conf = mol_deg.GetConformer()\n",
        "\n",
        "  for i in range(mol_deg.GetNumAtoms()):\n",
        "    x,y,z = xyz_coordinates[i]\n",
        "    conf.SetAtomPosition(i,Point3D(x,y,z))\n",
        "  AllChem.MolToMolFile(mol_deg, (os.path.join(workDir, f\"start_min.mol\")))\n",
        "\n",
        "\n",
        "  hmol = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start_min.mol\")), removeHs=False)\n",
        "  mol_end = mol_with_atom_index(hmol)\n",
        "  IPythonConsole.drawMol3D(hmol)"
      ],
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        "id": "MiT_QrOfXkaW",
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          "base_uri": "https://localhost:8080/",
          "height": 434
        },
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Charge = 0\n"
          ]
        },
        {
          "output_type": "display_data",
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    },
    {
      "cell_type": "code",
      "source": [
        "#@title ### **Create the conformers based on your dihedral angle**\n",
        "#@markdown Run this cell to create the conformers based on your selections from previous cell. To do so, we will rotate the dihedral from -180 to 180 degrees (with a step size chosen in the previous cell).\n",
        "\n",
        "#@markdown **Important**: The output will show just a few conformers, not all of them. If you check the **mol_files** folder, all of your conformers will be there.\n",
        "\n",
        "\n",
        "#Create the conformers and save in the folder\n",
        "import glob\n",
        "import copy\n",
        "import numpy as np\n",
        "from IPython.display import display\n",
        "\n",
        "if os.path.exists(os.path.join(workDir, \"mol_files\")):\n",
        "  for f in glob.glob(os.path.join(workDir, \"mol_files/*.mol\")):\n",
        "    os.remove(f)\n",
        "else:\n",
        "  os.mkdir(os.path.join(workDir, \"mol_files\"))\n",
        "\n",
        "confs = []\n",
        "filenames = []\n",
        "\n",
        "\n",
        "# if optimization == \"ANI\":\n",
        "#   hmol = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start_min.mol\")), removeHs=False)\n",
        "# else:\n",
        "#   pass\n",
        "\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "    rdMolTransforms.SetDihedralDeg(hmol.GetConformer(0), int(atom1), int(atom2), int(atom3), int(atom4), deg)\n",
        "    mp = rdForceFieldHelpers.MMFFGetMoleculeProperties(hmol)\n",
        "    ff = rdForceFieldHelpers.MMFFGetMoleculeForceField(hmol, mp)\n",
        "    ff.MMFFAddTorsionConstraint(int(atom1), int(atom2), int(atom3), int(atom4), False, deg, deg, 1000.0,)\n",
        "    # for atidx in new_match:\n",
        "    #   ff.MMFFAddPositionConstraint(atidx,0.05,200)\n",
        "    # maxIters = 10\n",
        "    # while ff.Minimize(maxIts=500) and maxIters>0:\n",
        "    #   maxIters -=1\n",
        "    AllChem.OptimizeMolecule(ff, maxIters=200)\n",
        "    ff.Minimize(maxIts=1000)\n",
        "    AllChem.MolToMolFile(hmol, (os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\")))\n",
        "    if deg % 90 == 0:\n",
        "        print(deg)\n",
        "        display(IPythonConsole.drawMol3D(hmol))"
      ],
      "metadata": {
        "id": "xchlTKwXYBsi",
        "outputId": "f8eb299a-f775-48f1-aefb-93f30061e56e",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        },
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "-180\n"
          ]
        },
        {
          "output_type": "display_data",
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              "        <p id=\"3dmolwarning_16787441092174327\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
              "<script>\n",
              "\n",
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              "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.0.1/3Dmol-min.js');\n",
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              "viewer_16787441092174327.zoomTo();\n",
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            "-90\n"
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          "data": {
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              "        <p id=\"3dmolwarning_16787441094149392\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
              "<script>\n",
              "\n",
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              "        <p id=\"3dmolwarning_16787441095125408\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
              "<script>\n",
              "\n",
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              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
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            "180\n"
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              "        <p id=\"3dmolwarning_16787441098249705\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
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              "\n",
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      "cell_type": "code",
      "source": [
        "#@title **Calculate reference energy profile using TorchANI**:\n",
        "\n",
        "#@markdown Minimization and energy calculation of each conformer, using TorchANI as the optimizing engine.\n",
        "#@markdown TorchANI will be used to obtain the energy profile of the dihedral angle that will act as a reference.\n",
        "\n",
        "#@markdown ANI is a general-purpose neural network-based atomistic potential for organic molecules. Four ANI models have been published, the ANI-1, ANI-1x, ANI-1ccx, and ANI-2x potentials. The ANI-1 model was developed by random sampling conformational space of 57k organic molecules with up to eight heavy atoms, C, N, and O, plus H atoms to have proper chemistry, then running DFT calculations to obtain potential energies for training. ANI-1x was trained to a data set of molecular conformations sampled through an active learning scheme. Active learning is where the model itself is iteratively used to decide what new data should be included in the next iteration. ANI-1ccx was trained to the ANI-1x data set, then retrained to a 10% smaller data set of accurate coupled cluster calculations, resulting in a potential that outperformed DFT in test cases. ANI-2x was trained by adding many millions of data points to the ANI-1x data set, at the same level of theory, but including elements S, F, and Cl. We included the **ANI-1x**, **ANI-1ccx**, and **ANI-2x** models in our notebook.\n",
        "\n",
        "#@markdown TorchANI will calculate a reliability index, which here is called **RHO**. We set a threshold of 0.6 kcal/mol such that if RHO < 0.6 everything is fine, if RHO > 0.6 be careful and if RHO > 1, the values cannot be used for the fitting. The ouput will show a flag in the cases where we have an issue.\n",
        "\n",
        "#@markdown If you want to know more about **TorchANI**, please, check at https://aiqm.github.io/torchani/\n",
        "\n",
        "#@markdown Please, select your ANI model:\n",
        "model_name = \"ANI-2x\" #@param [\"ANI-1x\", \"ANI-1ccx\", \"ANI-2x\"]\n",
        "optimization = \"Yes\" #@param [\"Yes\", \"No\"]\n",
        "\n",
        "#@markdown Convergence threshold for geometry optimization:\n",
        "\n",
        "opt_tol = 0.0001 #@param {type:\"slider\", min:0.0001, max:0.01, step:0.0001}\n",
        "\n",
        "from typing import List\n",
        "from ase import Atoms\n",
        "from ase.lattice.cubic import Diamond\n",
        "from ase.md.langevin import Langevin\n",
        "from ase.optimize import BFGS\n",
        "from ase import io\n",
        "from ase.io import read, write\n",
        "from ase import units\n",
        "from ase.constraints import ExternalForce, FixInternals\n",
        "import torch\n",
        "import torchani\n",
        "import pandas as pd\n",
        "import numpy as np\n",
        "from torchani.units import HARTREE_TO_KCALMOL\n",
        "# device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')\n",
        "device = torch.device('cpu')\n",
        "\n",
        "if model_name == \"ANI-2x\":\n",
        "  model = torchani.models.ANI2x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI2x().ase()\n",
        "  print(\"Model = ANI2x\")\n",
        "elif model_name == \"ANI-1ccx\":\n",
        "  model = torchani.models.ANI1ccx(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI1ccx().ase()\n",
        "  print(\"Model = ANI1ccx\")\n",
        "elif model_name == \"ANI-1x\":\n",
        "  model = torchani.models.ANI1x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI1x().ase()\n",
        "  print(\"Model = ANI1x\")\n",
        "else:\n",
        "  pass\n",
        "\n",
        "def mol2arr(mols, device=device):\n",
        "    coordinates = []\n",
        "    spices = []\n",
        "    for mol in mols:\n",
        "        pos = mol.GetConformer().GetPositions().tolist()\n",
        "        atomnums = [a.GetAtomicNum() for a in mol.GetAtoms()]\n",
        "        coordinates.append(pos)\n",
        "        spices.append(atomnums)\n",
        "    coordinates = torch.tensor(coordinates,\n",
        "                               requires_grad=True,\n",
        "                               device=device)\n",
        "    species = torch.tensor(spices, device=device)\n",
        "    return coordinates, species\n",
        "if optimization == \"Yes\":\n",
        "  for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "    mol_deg = AllChem.MolFromMolFile ((os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\")), removeHs=False)\n",
        "    mol = io.read(os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\"))\n",
        "    coordinates, species = mol2arr([mol_deg], device)\n",
        "    tensor1 = coordinates.detach().numpy()\n",
        "    atoms = Atoms(mol, positions=tensor1[0])\n",
        "    atoms.center(vacuum=3.0)\n",
        "    dihedral_indices1 = [int(atom1), int(atom2), int(atom3), int(atom4)]\n",
        "    dihedral1 = [atoms.get_dihedral(*dihedral_indices1), dihedral_indices1]\n",
        "    c = FixInternals(dihedrals_deg=[dihedral1])\n",
        "    atoms.set_constraint(c)\n",
        "    atoms.set_calculator(calculator)\n",
        "    print(\"Begin minimizing \" + str(deg) + \".mol\" )\n",
        "    opt = BFGS(atoms)\n",
        "    opt.run(fmax=opt_tol)\n",
        "    write((os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.xyz\")), format=\"xyz\", images=atoms)\n",
        "\n",
        "    atomic_symbols = []\n",
        "    xyz_coordinates = []\n",
        "\n",
        "    with open((os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.xyz\")), \"r\") as file:\n",
        "      for line_number,line in enumerate(file):\n",
        "          if line_number == 0:\n",
        "              num_atoms = int(line)\n",
        "          elif line_number == 1:\n",
        "              comment = line # might have useful information\n",
        "          else:\n",
        "              atomic_symbol, x, y, z = line.split()\n",
        "              atomic_symbols.append(atomic_symbol)\n",
        "              xyz_coordinates.append([float(x),float(y),float(z)])\n",
        "\n",
        "    from rdkit.Geometry import Point3D\n",
        "    conf = mol_deg.GetConformer()\n",
        "\n",
        "    for i in range(mol_deg.GetNumAtoms()):\n",
        "      x,y,z = xyz_coordinates[i]\n",
        "      conf.SetAtomPosition(i,Point3D(x,y,z))\n",
        "    AllChem.MolToMolFile(mol_deg, (os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.mol\")))\n",
        "    AllChem.MolToPDBFile(mol_deg, (os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.pdb\")))\n",
        "  mol_energy = \"_min.mol\"\n",
        "else:\n",
        "  mol_energy = \".mol\"\n",
        "\n",
        "#TorchANI Energies\n",
        "energy_list = []\n",
        "dihe_degree = []\n",
        "qbc_list = []\n",
        "\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "  mol_deg = AllChem.MolFromMolFile ((os.path.join(workDir, \"mol_files/\" + str(deg) +  str(mol_energy))), removeHs=False)\n",
        "  coordinates, species = mol2arr([mol_deg], device)\n",
        "  energy = model((species, coordinates)).energies\n",
        "  energies_list = []\n",
        "  for i in range(0,8,1):\n",
        "    modeli = model[i]\n",
        "    energyi = modeli((species, coordinates)).energies\n",
        "    energies_list.append(energyi.item())\n",
        "  qbc_factors = np.std(energies_list)\n",
        "  num_atoms = (species >= 0).sum(dim=1)\n",
        "  qbc_factors = (qbc_factors / num_atoms.sqrt()) * HARTREE_TO_KCALMOL\n",
        "  qbc_list.append(qbc_factors.item())\n",
        "  # derivative = torch.autograd.grad(energy.sum(), coordinates)[0]\n",
        "  # force = -derivative\n",
        "  energy_list.append(energy.item())\n",
        "  dihe_degree.append(deg)\n",
        "\n",
        "#Calculates the relative energy from ANI energies\n",
        "ani_energies = (np.array(energy_list) - min(energy_list)) * HARTREE_TO_KCALMOL\n",
        "\n",
        "print(\"Degrees    Energy              RHO factor\")\n",
        "with open('ani.dat', 'w') as f:\n",
        "    for deg, item, item2 in zip(dihe_degree, ani_energies, qbc_list):\n",
        "      degree_str = str(\"{:.3f}\".format(deg))\n",
        "      energy_str = str(\"{:.3f}\".format(item))\n",
        "      rho = str(\"{:.3f}\".format(item2))\n",
        "      string = degree_str.rjust(8, \" \") + energy_str.rjust(8, \" \") + \" kcal/mol   |  \" + rho.ljust(8, \" \") + \" kcal/mol\"\n",
        "      if item2 >= 0.6 and item2 < 1:\n",
        "          print(string + str(\" WARNING:Check the plot!\"))\n",
        "      elif item2 >= 1:\n",
        "          print(string + str(\" WARNING:Do not use this value for the fitting!\"))\n",
        "      else:\n",
        "          print(string)\n",
        "      f.write(\"%s\\n\" % item)"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "yIIkG-3-rv2S",
        "outputId": "dcbb440a-5e62-4e6b-ed72-a8a05e7ed627",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;30;43mStreaming output truncated to the last 5000 lines.\u001b[0m\n",
            "BFGS:   35 21:52:47   -17792.172074        0.0480\n",
            "BFGS:   36 21:52:47   -17792.172509        0.0445\n",
            "BFGS:   37 21:52:47   -17792.172915        0.0459\n",
            "BFGS:   38 21:52:47   -17792.173362        0.0504\n",
            "BFGS:   39 21:52:47   -17792.173788        0.0554\n",
            "BFGS:   40 21:52:47   -17792.174153        0.0388\n",
            "BFGS:   41 21:52:47   -17792.174500        0.0407\n",
            "BFGS:   42 21:52:47   -17792.174898        0.0493\n",
            "BFGS:   43 21:52:47   -17792.175369        0.0709\n",
            "BFGS:   44 21:52:48   -17792.175887        0.0893\n",
            "BFGS:   45 21:52:48   -17792.176479        0.0809\n",
            "BFGS:   46 21:52:48   -17792.177192        0.0556\n",
            "BFGS:   47 21:52:48   -17792.178044        0.0728\n",
            "BFGS:   48 21:52:48   -17792.178989        0.0727\n",
            "BFGS:   49 21:52:48   -17792.179976        0.0855\n",
            "BFGS:   50 21:52:48   -17792.181055        0.0819\n",
            "BFGS:   51 21:52:48   -17792.182410        0.0809\n",
            "BFGS:   52 21:52:48   -17792.184212        0.1043\n",
            "BFGS:   53 21:52:49   -17792.186574        0.1318\n",
            "BFGS:   54 21:52:49   -17792.189276        0.1349\n",
            "BFGS:   55 21:52:49   -17792.191873        0.1136\n",
            "BFGS:   56 21:52:49   -17792.193616        0.1176\n",
            "BFGS:   57 21:52:49   -17792.195280        0.1289\n",
            "BFGS:   58 21:52:49   -17792.196702        0.0991\n",
            "BFGS:   59 21:52:49   -17792.198838        0.0935\n",
            "BFGS:   60 21:52:49   -17792.199898        0.0835\n",
            "BFGS:   61 21:52:50   -17792.201499        0.0844\n",
            "BFGS:   62 21:52:50   -17792.202447        0.0571\n",
            "BFGS:   63 21:52:50   -17792.203303        0.0568\n",
            "BFGS:   64 21:52:50   -17792.204165        0.0790\n",
            "BFGS:   65 21:52:50   -17792.205085        0.0781\n",
            "BFGS:   66 21:52:50   -17792.205682        0.0931\n",
            "BFGS:   67 21:52:50   -17792.206559        0.0516\n",
            "BFGS:   68 21:52:50   -17792.207187        0.0389\n",
            "BFGS:   69 21:52:50   -17792.207659        0.0503\n",
            "BFGS:   70 21:52:51   -17792.207900        0.0435\n",
            "BFGS:   71 21:52:51   -17792.208126        0.0289\n",
            "BFGS:   72 21:52:51   -17792.208294        0.0262\n",
            "BFGS:   73 21:52:51   -17792.208455        0.0229\n",
            "BFGS:   74 21:52:51   -17792.208603        0.0211\n",
            "BFGS:   75 21:52:51   -17792.208712        0.0218\n",
            "BFGS:   76 21:52:51   -17792.208772        0.0224\n",
            "BFGS:   77 21:52:51   -17792.208839        0.0213\n",
            "BFGS:   78 21:52:51   -17792.208927        0.0208\n",
            "BFGS:   79 21:52:52   -17792.209030        0.0206\n",
            "BFGS:   80 21:52:52   -17792.209126        0.0180\n",
            "BFGS:   81 21:52:52   -17792.209199        0.0144\n",
            "BFGS:   82 21:52:52   -17792.209238        0.0092\n",
            "BFGS:   83 21:52:52   -17792.209262        0.0083\n",
            "BFGS:   84 21:52:52   -17792.209278        0.0088\n",
            "BFGS:   85 21:52:52   -17792.209292        0.0074\n",
            "BFGS:   86 21:52:52   -17792.209309        0.0074\n",
            "BFGS:   87 21:52:53   -17792.209323        0.0071\n",
            "BFGS:   88 21:52:53   -17792.209339        0.0064\n",
            "BFGS:   89 21:52:53   -17792.209353        0.0079\n",
            "BFGS:   90 21:52:53   -17792.209357        0.0091\n",
            "BFGS:   91 21:52:53   -17792.209375        0.0087\n",
            "BFGS:   92 21:52:53   -17792.209398        0.0101\n",
            "BFGS:   93 21:52:53   -17792.209420        0.0107\n",
            "BFGS:   94 21:52:53   -17792.209441        0.0085\n",
            "BFGS:   95 21:52:54   -17792.209459        0.0080\n",
            "BFGS:   96 21:52:54   -17792.209473        0.0092\n",
            "BFGS:   97 21:52:54   -17792.209489        0.0090\n",
            "BFGS:   98 21:52:54   -17792.209510        0.0081\n",
            "BFGS:   99 21:52:54   -17792.209524        0.0086\n",
            "BFGS:  100 21:52:54   -17792.209540        0.0071\n",
            "BFGS:  101 21:52:54   -17792.209559        0.0070\n",
            "BFGS:  102 21:52:54   -17792.209577        0.0075\n",
            "BFGS:  103 21:52:54   -17792.209597        0.0089\n",
            "BFGS:  104 21:52:55   -17792.209621        0.0103\n",
            "BFGS:  105 21:52:55   -17792.209646        0.0100\n",
            "BFGS:  106 21:52:55   -17792.209674        0.0105\n",
            "BFGS:  107 21:52:55   -17792.209703        0.0097\n",
            "BFGS:  108 21:52:55   -17792.209721        0.0101\n",
            "BFGS:  109 21:52:55   -17792.209752        0.0116\n",
            "BFGS:  110 21:52:55   -17792.209787        0.0137\n",
            "BFGS:  111 21:52:55   -17792.209817        0.0162\n",
            "BFGS:  112 21:52:55   -17792.209864        0.0135\n",
            "BFGS:  113 21:52:56   -17792.209905        0.0174\n",
            "BFGS:  114 21:52:56   -17792.209954        0.0188\n",
            "BFGS:  115 21:52:56   -17792.210018        0.0174\n",
            "BFGS:  116 21:52:56   -17792.210072        0.0166\n",
            "BFGS:  117 21:52:56   -17792.210110        0.0152\n",
            "BFGS:  118 21:52:56   -17792.210146        0.0140\n",
            "BFGS:  119 21:52:56   -17792.210186        0.0139\n",
            "BFGS:  120 21:52:56   -17792.210231        0.0172\n",
            "BFGS:  121 21:52:56   -17792.210256        0.0149\n",
            "BFGS:  122 21:52:57   -17792.210283        0.0094\n",
            "BFGS:  123 21:52:57   -17792.210304        0.0087\n",
            "BFGS:  124 21:52:57   -17792.210322        0.0067\n",
            "BFGS:  125 21:52:57   -17792.210337        0.0074\n",
            "BFGS:  126 21:52:57   -17792.210347        0.0061\n",
            "BFGS:  127 21:52:57   -17792.210355        0.0061\n",
            "BFGS:  128 21:52:57   -17792.210361        0.0058\n",
            "BFGS:  129 21:52:57   -17792.210369        0.0048\n",
            "BFGS:  130 21:52:57   -17792.210373        0.0041\n",
            "BFGS:  131 21:52:58   -17792.210377        0.0048\n",
            "BFGS:  132 21:52:58   -17792.210382        0.0057\n",
            "BFGS:  133 21:52:58   -17792.210388        0.0044\n",
            "BFGS:  134 21:52:58   -17792.210387        0.0034\n",
            "BFGS:  135 21:52:58   -17792.210391        0.0030\n",
            "BFGS:  136 21:52:58   -17792.210394        0.0024\n",
            "BFGS:  137 21:52:58   -17792.210395        0.0024\n",
            "BFGS:  138 21:52:58   -17792.210396        0.0018\n",
            "BFGS:  139 21:52:58   -17792.210396        0.0016\n",
            "BFGS:  140 21:52:59   -17792.210403        0.0018\n",
            "BFGS:  141 21:52:59   -17792.210398        0.0024\n",
            "BFGS:  142 21:52:59   -17792.210398        0.0031\n",
            "BFGS:  143 21:52:59   -17792.210399        0.0036\n",
            "BFGS:  144 21:52:59   -17792.210404        0.0039\n",
            "BFGS:  145 21:52:59   -17792.210409        0.0046\n",
            "BFGS:  146 21:52:59   -17792.210414        0.0042\n",
            "BFGS:  147 21:52:59   -17792.210415        0.0038\n",
            "BFGS:  148 21:53:00   -17792.210417        0.0033\n",
            "BFGS:  149 21:53:00   -17792.210421        0.0029\n",
            "BFGS:  150 21:53:00   -17792.210426        0.0030\n",
            "BFGS:  151 21:53:00   -17792.210426        0.0036\n",
            "BFGS:  152 21:53:00   -17792.210430        0.0030\n",
            "BFGS:  153 21:53:00   -17792.210431        0.0021\n",
            "BFGS:  154 21:53:00   -17792.210429        0.0022\n",
            "BFGS:  155 21:53:00   -17792.210434        0.0024\n",
            "BFGS:  156 21:53:01   -17792.210434        0.0027\n",
            "BFGS:  157 21:53:01   -17792.210436        0.0024\n",
            "BFGS:  158 21:53:01   -17792.210441        0.0025\n",
            "BFGS:  159 21:53:01   -17792.210445        0.0023\n",
            "BFGS:  160 21:53:01   -17792.210446        0.0020\n",
            "BFGS:  161 21:53:01   -17792.210441        0.0019\n",
            "BFGS:  162 21:53:01   -17792.210440        0.0019\n",
            "BFGS:  163 21:53:01   -17792.210447        0.0018\n",
            "BFGS:  164 21:53:02   -17792.210446        0.0025\n",
            "BFGS:  165 21:53:02   -17792.210450        0.0024\n",
            "BFGS:  166 21:53:02   -17792.210448        0.0020\n",
            "BFGS:  167 21:53:02   -17792.210446        0.0025\n",
            "BFGS:  168 21:53:02   -17792.210452        0.0035\n",
            "BFGS:  169 21:53:02   -17792.210455        0.0052\n",
            "BFGS:  170 21:53:02   -17792.210462        0.0065\n",
            "BFGS:  171 21:53:02   -17792.210467        0.0065\n",
            "BFGS:  172 21:53:02   -17792.210475        0.0042\n",
            "BFGS:  173 21:53:02   -17792.210476        0.0030\n",
            "BFGS:  174 21:53:03   -17792.210477        0.0040\n",
            "BFGS:  175 21:53:03   -17792.210483        0.0039\n",
            "BFGS:  176 21:53:03   -17792.210479        0.0027\n",
            "BFGS:  177 21:53:03   -17792.210485        0.0016\n",
            "BFGS:  178 21:53:03   -17792.210486        0.0014\n",
            "BFGS:  179 21:53:03   -17792.210482        0.0010\n",
            "BFGS:  180 21:53:03   -17792.210484        0.0009\n",
            "BFGS:  181 21:53:03   -17792.210485        0.0009\n",
            "BFGS:  182 21:53:04   -17792.210484        0.0010\n",
            "BFGS:  183 21:53:04   -17792.210488        0.0008\n",
            "BFGS:  184 21:53:04   -17792.210484        0.0005\n",
            "BFGS:  185 21:53:04   -17792.210488        0.0003\n",
            "BFGS:  186 21:53:04   -17792.210482        0.0003\n",
            "BFGS:  187 21:53:04   -17792.210486        0.0002\n",
            "BFGS:  188 21:53:04   -17792.210485        0.0002\n",
            "BFGS:  189 21:53:04   -17792.210486        0.0002\n",
            "BFGS:  190 21:53:05   -17792.210482        0.0002\n",
            "BFGS:  191 21:53:05   -17792.210485        0.0001\n",
            "BFGS:  192 21:53:05   -17792.210485        0.0001\n",
            "Begin minimizing -40.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:53:05   -17792.141848        0.7020\n",
            "BFGS:    1 21:53:05   -17792.156083        0.7589\n",
            "BFGS:    2 21:53:05   -17792.168307        0.2372\n",
            "BFGS:    3 21:53:05   -17792.175310        0.2176\n",
            "BFGS:    4 21:53:05   -17792.179891        0.3027\n",
            "BFGS:    5 21:53:05   -17792.183320        0.1574\n",
            "BFGS:    6 21:53:06   -17792.186763        0.1508\n",
            "BFGS:    7 21:53:06   -17792.189051        0.1485\n",
            "BFGS:    8 21:53:06   -17792.190803        0.1152\n",
            "BFGS:    9 21:53:06   -17792.192670        0.0908\n",
            "BFGS:   10 21:53:06   -17792.194813        0.1245\n",
            "BFGS:   11 21:53:06   -17792.197005        0.1137\n",
            "BFGS:   12 21:53:06   -17792.199854        0.1225\n",
            "BFGS:   13 21:53:06   -17792.203238        0.1245\n",
            "BFGS:   14 21:53:07   -17792.206484        0.1391\n",
            "BFGS:   15 21:53:07   -17792.208885        0.1297\n",
            "BFGS:   16 21:53:07   -17792.210780        0.1015\n",
            "BFGS:   17 21:53:07   -17792.212839        0.0844\n",
            "BFGS:   18 21:53:07   -17792.214916        0.1320\n",
            "BFGS:   19 21:53:07   -17792.216449        0.1318\n",
            "BFGS:   20 21:53:07   -17792.217836        0.0961\n",
            "BFGS:   21 21:53:07   -17792.219379        0.1152\n",
            "BFGS:   22 21:53:07   -17792.221107        0.1006\n",
            "BFGS:   23 21:53:07   -17792.222692        0.0964\n",
            "BFGS:   24 21:53:07   -17792.223931        0.0749\n",
            "BFGS:   25 21:53:07   -17792.224998        0.0717\n",
            "BFGS:   26 21:53:07   -17792.226194        0.0816\n",
            "BFGS:   27 21:53:07   -17792.227554        0.0762\n",
            "BFGS:   28 21:53:08   -17792.229108        0.0824\n",
            "BFGS:   29 21:53:08   -17792.230667        0.0882\n",
            "BFGS:   30 21:53:08   -17792.231885        0.0744\n",
            "BFGS:   31 21:53:08   -17792.232650        0.0608\n",
            "BFGS:   32 21:53:08   -17792.233200        0.0517\n",
            "BFGS:   33 21:53:08   -17792.233817        0.0578\n",
            "BFGS:   34 21:53:08   -17792.234532        0.0636\n",
            "BFGS:   35 21:53:08   -17792.235140        0.0498\n",
            "BFGS:   36 21:53:08   -17792.235569        0.0485\n",
            "BFGS:   37 21:53:08   -17792.235894        0.0461\n",
            "BFGS:   38 21:53:08   -17792.236250        0.0513\n",
            "BFGS:   39 21:53:08   -17792.236724        0.0503\n",
            "BFGS:   40 21:53:08   -17792.237354        0.0511\n",
            "BFGS:   41 21:53:08   -17792.238145        0.0595\n",
            "BFGS:   42 21:53:08   -17792.239029        0.0653\n",
            "BFGS:   43 21:53:08   -17792.239929        0.0625\n",
            "BFGS:   44 21:53:08   -17792.240865        0.0893\n",
            "BFGS:   45 21:53:08   -17792.241978        0.0917\n",
            "BFGS:   46 21:53:09   -17792.243383        0.0882\n",
            "BFGS:   47 21:53:09   -17792.244935        0.0789\n",
            "BFGS:   48 21:53:09   -17792.246303        0.0744\n",
            "BFGS:   49 21:53:09   -17792.247451        0.0855\n",
            "BFGS:   50 21:53:09   -17792.248754        0.0904\n",
            "BFGS:   51 21:53:09   -17792.250676        0.1080\n",
            "BFGS:   52 21:53:09   -17792.253440        0.1137\n",
            "BFGS:   53 21:53:09   -17792.256431        0.0983\n",
            "BFGS:   54 21:53:09   -17792.258598        0.0844\n",
            "BFGS:   55 21:53:09   -17792.259437        0.1082\n",
            "BFGS:   56 21:53:09   -17792.260762        0.0660\n",
            "BFGS:   57 21:53:09   -17792.261635        0.0807\n",
            "BFGS:   58 21:53:09   -17792.263121        0.0569\n",
            "BFGS:   59 21:53:09   -17792.264076        0.0644\n",
            "BFGS:   60 21:53:09   -17792.265057        0.0745\n",
            "BFGS:   61 21:53:09   -17792.265836        0.0870\n",
            "BFGS:   62 21:53:09   -17792.266834        0.0706\n",
            "BFGS:   63 21:53:10   -17792.267813        0.0761\n",
            "BFGS:   64 21:53:10   -17792.268959        0.0770\n",
            "BFGS:   65 21:53:10   -17792.270007        0.0768\n",
            "BFGS:   66 21:53:10   -17792.270886        0.0616\n",
            "BFGS:   67 21:53:10   -17792.271534        0.0512\n",
            "BFGS:   68 21:53:10   -17792.271929        0.0414\n",
            "BFGS:   69 21:53:10   -17792.272196        0.0281\n",
            "BFGS:   70 21:53:10   -17792.272373        0.0250\n",
            "BFGS:   71 21:53:10   -17792.272559        0.0285\n",
            "BFGS:   72 21:53:10   -17792.272727        0.0310\n",
            "BFGS:   73 21:53:10   -17792.272903        0.0247\n",
            "BFGS:   74 21:53:10   -17792.273032        0.0254\n",
            "BFGS:   75 21:53:10   -17792.273155        0.0237\n",
            "BFGS:   76 21:53:10   -17792.273270        0.0224\n",
            "BFGS:   77 21:53:10   -17792.273379        0.0215\n",
            "BFGS:   78 21:53:10   -17792.273486        0.0179\n",
            "BFGS:   79 21:53:10   -17792.273588        0.0226\n",
            "BFGS:   80 21:53:11   -17792.273679        0.0210\n",
            "BFGS:   81 21:53:11   -17792.273748        0.0152\n",
            "BFGS:   82 21:53:11   -17792.273799        0.0133\n",
            "BFGS:   83 21:53:11   -17792.273841        0.0116\n",
            "BFGS:   84 21:53:11   -17792.273892        0.0122\n",
            "BFGS:   85 21:53:11   -17792.273945        0.0173\n",
            "BFGS:   86 21:53:11   -17792.273992        0.0195\n",
            "BFGS:   87 21:53:11   -17792.274044        0.0172\n",
            "BFGS:   88 21:53:11   -17792.274097        0.0157\n",
            "BFGS:   89 21:53:11   -17792.274159        0.0153\n",
            "BFGS:   90 21:53:11   -17792.274216        0.0138\n",
            "BFGS:   91 21:53:11   -17792.274266        0.0132\n",
            "BFGS:   92 21:53:11   -17792.274313        0.0118\n",
            "BFGS:   93 21:53:11   -17792.274367        0.0120\n",
            "BFGS:   94 21:53:11   -17792.274414        0.0127\n",
            "BFGS:   95 21:53:11   -17792.274463        0.0130\n",
            "BFGS:   96 21:53:11   -17792.274496        0.0103\n",
            "BFGS:   97 21:53:11   -17792.274514        0.0089\n",
            "BFGS:   98 21:53:11   -17792.274529        0.0087\n",
            "BFGS:   99 21:53:12   -17792.274542        0.0066\n",
            "BFGS:  100 21:53:12   -17792.274546        0.0049\n",
            "BFGS:  101 21:53:12   -17792.274554        0.0053\n",
            "BFGS:  102 21:53:12   -17792.274560        0.0049\n",
            "BFGS:  103 21:53:12   -17792.274563        0.0048\n",
            "BFGS:  104 21:53:12   -17792.274574        0.0053\n",
            "BFGS:  105 21:53:12   -17792.274574        0.0055\n",
            "BFGS:  106 21:53:12   -17792.274582        0.0050\n",
            "BFGS:  107 21:53:12   -17792.274590        0.0054\n",
            "BFGS:  108 21:53:12   -17792.274593        0.0066\n",
            "BFGS:  109 21:53:12   -17792.274607        0.0071\n",
            "BFGS:  110 21:53:12   -17792.274616        0.0066\n",
            "BFGS:  111 21:53:12   -17792.274625        0.0076\n",
            "BFGS:  112 21:53:12   -17792.274642        0.0067\n",
            "BFGS:  113 21:53:12   -17792.274651        0.0060\n",
            "BFGS:  114 21:53:12   -17792.274661        0.0067\n",
            "BFGS:  115 21:53:12   -17792.274672        0.0064\n",
            "BFGS:  116 21:53:13   -17792.274683        0.0083\n",
            "BFGS:  117 21:53:13   -17792.274696        0.0090\n",
            "BFGS:  118 21:53:13   -17792.274710        0.0078\n",
            "BFGS:  119 21:53:13   -17792.274729        0.0076\n",
            "BFGS:  120 21:53:13   -17792.274749        0.0084\n",
            "BFGS:  121 21:53:13   -17792.274764        0.0076\n",
            "BFGS:  122 21:53:13   -17792.274783        0.0081\n",
            "BFGS:  123 21:53:13   -17792.274798        0.0082\n",
            "BFGS:  124 21:53:13   -17792.274818        0.0084\n",
            "BFGS:  125 21:53:13   -17792.274818        0.0074\n",
            "BFGS:  126 21:53:13   -17792.274833        0.0076\n",
            "BFGS:  127 21:53:13   -17792.274845        0.0082\n",
            "BFGS:  128 21:53:13   -17792.274853        0.0073\n",
            "BFGS:  129 21:53:13   -17792.274861        0.0068\n",
            "BFGS:  130 21:53:13   -17792.274872        0.0058\n",
            "BFGS:  131 21:53:13   -17792.274878        0.0047\n",
            "BFGS:  132 21:53:13   -17792.274882        0.0042\n",
            "BFGS:  133 21:53:14   -17792.274885        0.0034\n",
            "BFGS:  134 21:53:14   -17792.274887        0.0028\n",
            "BFGS:  135 21:53:14   -17792.274891        0.0027\n",
            "BFGS:  136 21:53:14   -17792.274891        0.0021\n",
            "BFGS:  137 21:53:14   -17792.274892        0.0014\n",
            "BFGS:  138 21:53:14   -17792.274894        0.0015\n",
            "BFGS:  139 21:53:14   -17792.274893        0.0016\n",
            "BFGS:  140 21:53:14   -17792.274893        0.0017\n",
            "BFGS:  141 21:53:14   -17792.274892        0.0023\n",
            "BFGS:  142 21:53:14   -17792.274896        0.0025\n",
            "BFGS:  143 21:53:14   -17792.274898        0.0024\n",
            "BFGS:  144 21:53:14   -17792.274896        0.0027\n",
            "BFGS:  145 21:53:14   -17792.274900        0.0018\n",
            "BFGS:  146 21:53:14   -17792.274899        0.0014\n",
            "BFGS:  147 21:53:14   -17792.274900        0.0013\n",
            "BFGS:  148 21:53:14   -17792.274902        0.0011\n",
            "BFGS:  149 21:53:14   -17792.274902        0.0009\n",
            "BFGS:  150 21:53:15   -17792.274901        0.0008\n",
            "BFGS:  151 21:53:15   -17792.274901        0.0008\n",
            "BFGS:  152 21:53:15   -17792.274901        0.0006\n",
            "BFGS:  153 21:53:15   -17792.274900        0.0007\n",
            "BFGS:  154 21:53:15   -17792.274903        0.0006\n",
            "BFGS:  155 21:53:15   -17792.274903        0.0008\n",
            "BFGS:  156 21:53:15   -17792.274901        0.0009\n",
            "BFGS:  157 21:53:15   -17792.274901        0.0010\n",
            "BFGS:  158 21:53:15   -17792.274905        0.0012\n",
            "BFGS:  159 21:53:15   -17792.274900        0.0013\n",
            "BFGS:  160 21:53:15   -17792.274904        0.0014\n",
            "BFGS:  161 21:53:15   -17792.274904        0.0016\n",
            "BFGS:  162 21:53:15   -17792.274904        0.0018\n",
            "BFGS:  163 21:53:15   -17792.274908        0.0017\n",
            "BFGS:  164 21:53:15   -17792.274906        0.0017\n",
            "BFGS:  165 21:53:15   -17792.274908        0.0019\n",
            "BFGS:  166 21:53:15   -17792.274908        0.0021\n",
            "BFGS:  167 21:53:16   -17792.274908        0.0025\n",
            "BFGS:  168 21:53:16   -17792.274912        0.0022\n",
            "BFGS:  169 21:53:16   -17792.274916        0.0026\n",
            "BFGS:  170 21:53:16   -17792.274917        0.0027\n",
            "BFGS:  171 21:53:16   -17792.274916        0.0031\n",
            "BFGS:  172 21:53:16   -17792.274914        0.0027\n",
            "BFGS:  173 21:53:16   -17792.274917        0.0019\n",
            "BFGS:  174 21:53:16   -17792.274922        0.0017\n",
            "BFGS:  175 21:53:16   -17792.274922        0.0015\n",
            "BFGS:  176 21:53:16   -17792.274922        0.0015\n",
            "BFGS:  177 21:53:16   -17792.274922        0.0012\n",
            "BFGS:  178 21:53:16   -17792.274924        0.0008\n",
            "BFGS:  179 21:53:16   -17792.274922        0.0007\n",
            "BFGS:  180 21:53:16   -17792.274923        0.0006\n",
            "BFGS:  181 21:53:16   -17792.274922        0.0005\n",
            "BFGS:  182 21:53:16   -17792.274922        0.0004\n",
            "BFGS:  183 21:53:16   -17792.274921        0.0003\n",
            "BFGS:  184 21:53:17   -17792.274925        0.0002\n",
            "BFGS:  185 21:53:17   -17792.274925        0.0002\n",
            "BFGS:  186 21:53:17   -17792.274917        0.0002\n",
            "BFGS:  187 21:53:17   -17792.274921        0.0002\n",
            "BFGS:  188 21:53:17   -17792.274924        0.0002\n",
            "BFGS:  189 21:53:17   -17792.274925        0.0003\n",
            "BFGS:  190 21:53:17   -17792.274922        0.0001\n",
            "BFGS:  191 21:53:17   -17792.274922        0.0001\n",
            "BFGS:  192 21:53:17   -17792.274924        0.0001\n",
            "Begin minimizing -30.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:53:17   -17792.207388        0.6732\n",
            "BFGS:    1 21:53:17   -17792.222179        0.6305\n",
            "BFGS:    2 21:53:17   -17792.232915        0.2480\n",
            "BFGS:    3 21:53:17   -17792.239717        0.1963\n",
            "BFGS:    4 21:53:17   -17792.243737        0.2705\n",
            "BFGS:    5 21:53:18   -17792.246834        0.1460\n",
            "BFGS:    6 21:53:18   -17792.249856        0.1420\n",
            "BFGS:    7 21:53:18   -17792.251792        0.1354\n",
            "BFGS:    8 21:53:18   -17792.253167        0.1002\n",
            "BFGS:    9 21:53:18   -17792.254700        0.0822\n",
            "BFGS:   10 21:53:18   -17792.256468        0.1181\n",
            "BFGS:   11 21:53:18   -17792.258267        0.1029\n",
            "BFGS:   12 21:53:18   -17792.260732        0.1133\n",
            "BFGS:   13 21:53:18   -17792.263698        0.1107\n",
            "BFGS:   14 21:53:19   -17792.266502        0.1332\n",
            "BFGS:   15 21:53:19   -17792.268600        0.1208\n",
            "BFGS:   16 21:53:19   -17792.270347        0.0918\n",
            "BFGS:   17 21:53:19   -17792.272270        0.0795\n",
            "BFGS:   18 21:53:19   -17792.274142        0.1319\n",
            "BFGS:   19 21:53:19   -17792.275519        0.1287\n",
            "BFGS:   20 21:53:19   -17792.276791        0.0930\n",
            "BFGS:   21 21:53:19   -17792.278202        0.1046\n",
            "BFGS:   22 21:53:20   -17792.279690        0.0781\n",
            "BFGS:   23 21:53:20   -17792.280931        0.0871\n",
            "BFGS:   24 21:53:20   -17792.281857        0.0666\n",
            "BFGS:   25 21:53:20   -17792.282653        0.0661\n",
            "BFGS:   26 21:53:20   -17792.283549        0.0642\n",
            "BFGS:   27 21:53:20   -17792.284513        0.0580\n",
            "BFGS:   28 21:53:20   -17792.285639        0.0655\n",
            "BFGS:   29 21:53:20   -17792.286812        0.0741\n",
            "BFGS:   30 21:53:20   -17792.287744        0.0673\n",
            "BFGS:   31 21:53:20   -17792.288328        0.0516\n",
            "BFGS:   32 21:53:21   -17792.288762        0.0422\n",
            "BFGS:   33 21:53:21   -17792.289271        0.0501\n",
            "BFGS:   34 21:53:21   -17792.289946        0.0562\n",
            "BFGS:   35 21:53:21   -17792.290583        0.0509\n",
            "BFGS:   36 21:53:21   -17792.291079        0.0528\n",
            "BFGS:   37 21:53:21   -17792.291495        0.0514\n",
            "BFGS:   38 21:53:21   -17792.291970        0.0476\n",
            "BFGS:   39 21:53:21   -17792.292614        0.0496\n",
            "BFGS:   40 21:53:22   -17792.293548        0.0615\n",
            "BFGS:   41 21:53:22   -17792.294813        0.0744\n",
            "BFGS:   42 21:53:22   -17792.296261        0.0841\n",
            "BFGS:   43 21:53:22   -17792.297638        0.0794\n",
            "BFGS:   44 21:53:22   -17792.298901        0.0956\n",
            "BFGS:   45 21:53:22   -17792.300320        0.0905\n",
            "BFGS:   46 21:53:22   -17792.302050        0.1022\n",
            "BFGS:   47 21:53:22   -17792.304104        0.0886\n",
            "BFGS:   48 21:53:23   -17792.305698        0.0835\n",
            "BFGS:   49 21:53:23   -17792.306978        0.0885\n",
            "BFGS:   50 21:53:23   -17792.308344        0.0880\n",
            "BFGS:   51 21:53:23   -17792.310321        0.1086\n",
            "BFGS:   52 21:53:23   -17792.312771        0.1156\n",
            "BFGS:   53 21:53:23   -17792.315155        0.1018\n",
            "BFGS:   54 21:53:23   -17792.316620        0.1054\n",
            "BFGS:   55 21:53:23   -17792.318041        0.0794\n",
            "BFGS:   56 21:53:23   -17792.318915        0.0698\n",
            "BFGS:   57 21:53:24   -17792.319869        0.0550\n",
            "BFGS:   58 21:53:24   -17792.320743        0.0594\n",
            "BFGS:   59 21:53:24   -17792.321652        0.0737\n",
            "BFGS:   60 21:53:24   -17792.322494        0.0725\n",
            "BFGS:   61 21:53:24   -17792.323311        0.0529\n",
            "BFGS:   62 21:53:24   -17792.324080        0.0642\n",
            "BFGS:   63 21:53:24   -17792.324851        0.0651\n",
            "BFGS:   64 21:53:24   -17792.325590        0.0598\n",
            "BFGS:   65 21:53:24   -17792.326267        0.0521\n",
            "BFGS:   66 21:53:25   -17792.326867        0.0530\n",
            "BFGS:   67 21:53:25   -17792.327351        0.0454\n",
            "BFGS:   68 21:53:25   -17792.327690        0.0286\n",
            "BFGS:   69 21:53:25   -17792.327891        0.0229\n",
            "BFGS:   70 21:53:25   -17792.328043        0.0279\n",
            "BFGS:   71 21:53:25   -17792.328201        0.0297\n",
            "BFGS:   72 21:53:25   -17792.328352        0.0242\n",
            "BFGS:   73 21:53:25   -17792.328481        0.0224\n",
            "BFGS:   74 21:53:26   -17792.328584        0.0210\n",
            "BFGS:   75 21:53:26   -17792.328669        0.0200\n",
            "BFGS:   76 21:53:26   -17792.328755        0.0187\n",
            "BFGS:   77 21:53:26   -17792.328834        0.0200\n",
            "BFGS:   78 21:53:26   -17792.328919        0.0203\n",
            "BFGS:   79 21:53:26   -17792.329007        0.0171\n",
            "BFGS:   80 21:53:26   -17792.329080        0.0187\n",
            "BFGS:   81 21:53:26   -17792.329151        0.0156\n",
            "BFGS:   82 21:53:26   -17792.329202        0.0141\n",
            "BFGS:   83 21:53:27   -17792.329258        0.0128\n",
            "BFGS:   84 21:53:27   -17792.329307        0.0142\n",
            "BFGS:   85 21:53:27   -17792.329365        0.0160\n",
            "BFGS:   86 21:53:27   -17792.329418        0.0158\n",
            "BFGS:   87 21:53:27   -17792.329472        0.0168\n",
            "BFGS:   88 21:53:27   -17792.329521        0.0150\n",
            "BFGS:   89 21:53:27   -17792.329573        0.0149\n",
            "BFGS:   90 21:53:27   -17792.329619        0.0170\n",
            "BFGS:   91 21:53:27   -17792.329665        0.0158\n",
            "BFGS:   92 21:53:28   -17792.329720        0.0152\n",
            "BFGS:   93 21:53:28   -17792.329801        0.0223\n",
            "BFGS:   94 21:53:28   -17792.329892        0.0203\n",
            "BFGS:   95 21:53:28   -17792.329967        0.0143\n",
            "BFGS:   96 21:53:28   -17792.330006        0.0118\n",
            "BFGS:   97 21:53:28   -17792.330028        0.0121\n",
            "BFGS:   98 21:53:28   -17792.330054        0.0118\n",
            "BFGS:   99 21:53:28   -17792.330073        0.0075\n",
            "BFGS:  100 21:53:28   -17792.330093        0.0072\n",
            "BFGS:  101 21:53:29   -17792.330106        0.0083\n",
            "BFGS:  102 21:53:29   -17792.330118        0.0081\n",
            "BFGS:  103 21:53:29   -17792.330128        0.0080\n",
            "BFGS:  104 21:53:29   -17792.330144        0.0087\n",
            "BFGS:  105 21:53:29   -17792.330169        0.0098\n",
            "BFGS:  106 21:53:29   -17792.330194        0.0103\n",
            "BFGS:  107 21:53:29   -17792.330220        0.0113\n",
            "BFGS:  108 21:53:29   -17792.330246        0.0138\n",
            "BFGS:  109 21:53:30   -17792.330266        0.0142\n",
            "BFGS:  110 21:53:30   -17792.330292        0.0121\n",
            "BFGS:  111 21:53:30   -17792.330322        0.0113\n",
            "BFGS:  112 21:53:30   -17792.330345        0.0108\n",
            "BFGS:  113 21:53:30   -17792.330359        0.0069\n",
            "BFGS:  114 21:53:30   -17792.330377        0.0072\n",
            "BFGS:  115 21:53:30   -17792.330390        0.0083\n",
            "BFGS:  116 21:53:30   -17792.330406        0.0088\n",
            "BFGS:  117 21:53:30   -17792.330425        0.0091\n",
            "BFGS:  118 21:53:31   -17792.330453        0.0115\n",
            "BFGS:  119 21:53:31   -17792.330491        0.0122\n",
            "BFGS:  120 21:53:31   -17792.330535        0.0118\n",
            "BFGS:  121 21:53:31   -17792.330578        0.0117\n",
            "BFGS:  122 21:53:31   -17792.330613        0.0120\n",
            "BFGS:  123 21:53:31   -17792.330645        0.0121\n",
            "BFGS:  124 21:53:31   -17792.330663        0.0110\n",
            "BFGS:  125 21:53:31   -17792.330682        0.0099\n",
            "BFGS:  126 21:53:31   -17792.330694        0.0088\n",
            "BFGS:  127 21:53:31   -17792.330707        0.0065\n",
            "BFGS:  128 21:53:32   -17792.330716        0.0060\n",
            "BFGS:  129 21:53:32   -17792.330722        0.0060\n",
            "BFGS:  130 21:53:32   -17792.330734        0.0067\n",
            "BFGS:  131 21:53:32   -17792.330740        0.0065\n",
            "BFGS:  132 21:53:32   -17792.330749        0.0054\n",
            "BFGS:  133 21:53:32   -17792.330759        0.0048\n",
            "BFGS:  134 21:53:32   -17792.330764        0.0039\n",
            "BFGS:  135 21:53:32   -17792.330766        0.0037\n",
            "BFGS:  136 21:53:32   -17792.330768        0.0033\n",
            "BFGS:  137 21:53:33   -17792.330774        0.0037\n",
            "BFGS:  138 21:53:33   -17792.330776        0.0037\n",
            "BFGS:  139 21:53:33   -17792.330779        0.0040\n",
            "BFGS:  140 21:53:33   -17792.330781        0.0039\n",
            "BFGS:  141 21:53:33   -17792.330787        0.0034\n",
            "BFGS:  142 21:53:33   -17792.330788        0.0037\n",
            "BFGS:  143 21:53:33   -17792.330793        0.0033\n",
            "BFGS:  144 21:53:33   -17792.330795        0.0029\n",
            "BFGS:  145 21:53:34   -17792.330794        0.0019\n",
            "BFGS:  146 21:53:34   -17792.330799        0.0016\n",
            "BFGS:  147 21:53:34   -17792.330801        0.0013\n",
            "BFGS:  148 21:53:34   -17792.330801        0.0017\n",
            "BFGS:  149 21:53:34   -17792.330801        0.0018\n",
            "BFGS:  150 21:53:34   -17792.330801        0.0017\n",
            "BFGS:  151 21:53:34   -17792.330801        0.0018\n",
            "BFGS:  152 21:53:34   -17792.330798        0.0022\n",
            "BFGS:  153 21:53:34   -17792.330804        0.0027\n",
            "BFGS:  154 21:53:35   -17792.330801        0.0031\n",
            "BFGS:  155 21:53:35   -17792.330808        0.0039\n",
            "BFGS:  156 21:53:35   -17792.330810        0.0056\n",
            "BFGS:  157 21:53:35   -17792.330817        0.0065\n",
            "BFGS:  158 21:53:35   -17792.330826        0.0060\n",
            "BFGS:  159 21:53:35   -17792.330832        0.0064\n",
            "BFGS:  160 21:53:35   -17792.330843        0.0063\n",
            "BFGS:  161 21:53:35   -17792.330850        0.0063\n",
            "BFGS:  162 21:53:35   -17792.330856        0.0063\n",
            "BFGS:  163 21:53:36   -17792.330862        0.0060\n",
            "BFGS:  164 21:53:36   -17792.330864        0.0052\n",
            "BFGS:  165 21:53:36   -17792.330875        0.0057\n",
            "BFGS:  166 21:53:36   -17792.330883        0.0056\n",
            "BFGS:  167 21:53:36   -17792.330889        0.0047\n",
            "BFGS:  168 21:53:36   -17792.330889        0.0032\n",
            "BFGS:  169 21:53:36   -17792.330891        0.0031\n",
            "BFGS:  170 21:53:37   -17792.330894        0.0033\n",
            "BFGS:  171 21:53:37   -17792.330900        0.0038\n",
            "BFGS:  172 21:53:37   -17792.330896        0.0036\n",
            "BFGS:  173 21:53:37   -17792.330899        0.0026\n",
            "BFGS:  174 21:53:37   -17792.330901        0.0020\n",
            "BFGS:  175 21:53:37   -17792.330904        0.0015\n",
            "BFGS:  176 21:53:37   -17792.330902        0.0012\n",
            "BFGS:  177 21:53:37   -17792.330907        0.0010\n",
            "BFGS:  178 21:53:37   -17792.330908        0.0008\n",
            "BFGS:  179 21:53:38   -17792.330904        0.0006\n",
            "BFGS:  180 21:53:38   -17792.330903        0.0003\n",
            "BFGS:  181 21:53:38   -17792.330900        0.0002\n",
            "BFGS:  182 21:53:38   -17792.330903        0.0002\n",
            "BFGS:  183 21:53:38   -17792.330903        0.0002\n",
            "BFGS:  184 21:53:38   -17792.330905        0.0002\n",
            "BFGS:  185 21:53:38   -17792.330907        0.0002\n",
            "BFGS:  186 21:53:38   -17792.330907        0.0001\n",
            "BFGS:  187 21:53:38   -17792.330907        0.0002\n",
            "BFGS:  188 21:53:39   -17792.330901        0.0001\n",
            "BFGS:  189 21:53:39   -17792.330905        0.0001\n",
            "BFGS:  190 21:53:39   -17792.330903        0.0001\n",
            "BFGS:  191 21:53:39   -17792.330906        0.0001\n",
            "Begin minimizing -20.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:53:39   -17792.252609        0.6730\n",
            "BFGS:    1 21:53:39   -17792.268106        0.5555\n",
            "BFGS:    2 21:53:39   -17792.278205        0.2647\n",
            "BFGS:    3 21:53:39   -17792.285084        0.1889\n",
            "BFGS:    4 21:53:39   -17792.288884        0.2590\n",
            "BFGS:    5 21:53:40   -17792.291782        0.1307\n",
            "BFGS:    6 21:53:40   -17792.294459        0.1304\n",
            "BFGS:    7 21:53:40   -17792.296066        0.1167\n",
            "BFGS:    8 21:53:40   -17792.297083        0.0791\n",
            "BFGS:    9 21:53:40   -17792.298205        0.0808\n",
            "BFGS:   10 21:53:40   -17792.299434        0.1005\n",
            "BFGS:   11 21:53:40   -17792.300635        0.0871\n",
            "BFGS:   12 21:53:40   -17792.302381        0.0951\n",
            "BFGS:   13 21:53:41   -17792.304483        0.0974\n",
            "BFGS:   14 21:53:41   -17792.306540        0.1260\n",
            "BFGS:   15 21:53:41   -17792.308225        0.1078\n",
            "BFGS:   16 21:53:41   -17792.309827        0.0869\n",
            "BFGS:   17 21:53:41   -17792.311652        0.0812\n",
            "BFGS:   18 21:53:41   -17792.313417        0.1300\n",
            "BFGS:   19 21:53:41   -17792.314799        0.1257\n",
            "BFGS:   20 21:53:41   -17792.316111        0.0895\n",
            "BFGS:   21 21:53:41   -17792.317553        0.1018\n",
            "BFGS:   22 21:53:41   -17792.318974        0.0799\n",
            "BFGS:   23 21:53:42   -17792.320071        0.0770\n",
            "BFGS:   24 21:53:42   -17792.320821        0.0542\n",
            "BFGS:   25 21:53:42   -17792.321445        0.0607\n",
            "BFGS:   26 21:53:42   -17792.322142        0.0535\n",
            "BFGS:   27 21:53:42   -17792.322879        0.0502\n",
            "BFGS:   28 21:53:42   -17792.323788        0.0610\n",
            "BFGS:   29 21:53:42   -17792.324785        0.0691\n",
            "BFGS:   30 21:53:42   -17792.325646        0.0645\n",
            "BFGS:   31 21:53:42   -17792.326239        0.0527\n",
            "BFGS:   32 21:53:43   -17792.326734        0.0395\n",
            "BFGS:   33 21:53:43   -17792.327355        0.0547\n",
            "BFGS:   34 21:53:43   -17792.328241        0.0662\n",
            "BFGS:   35 21:53:43   -17792.329172        0.0606\n",
            "BFGS:   36 21:53:43   -17792.329944        0.0678\n",
            "BFGS:   37 21:53:43   -17792.330586        0.0686\n",
            "BFGS:   38 21:53:43   -17792.331284        0.0666\n",
            "BFGS:   39 21:53:43   -17792.332211        0.0619\n",
            "BFGS:   40 21:53:44   -17792.333470        0.0707\n",
            "BFGS:   41 21:53:44   -17792.335056        0.0747\n",
            "BFGS:   42 21:53:44   -17792.336724        0.0863\n",
            "BFGS:   43 21:53:44   -17792.338250        0.0811\n",
            "BFGS:   44 21:53:44   -17792.339622        0.0895\n",
            "BFGS:   45 21:53:44   -17792.341106        0.0787\n",
            "BFGS:   46 21:53:44   -17792.342722        0.0883\n",
            "BFGS:   47 21:53:44   -17792.344517        0.0784\n",
            "BFGS:   48 21:53:45   -17792.345838        0.0798\n",
            "BFGS:   49 21:53:45   -17792.347088        0.0833\n",
            "BFGS:   50 21:53:45   -17792.348463        0.0792\n",
            "BFGS:   51 21:53:45   -17792.350187        0.0854\n",
            "BFGS:   52 21:53:45   -17792.351891        0.0886\n",
            "BFGS:   53 21:53:45   -17792.353422        0.0815\n",
            "BFGS:   54 21:53:45   -17792.354717        0.0957\n",
            "BFGS:   55 21:53:45   -17792.356070        0.0774\n",
            "BFGS:   56 21:53:45   -17792.357092        0.0578\n",
            "BFGS:   57 21:53:46   -17792.357905        0.0524\n",
            "BFGS:   58 21:53:46   -17792.358671        0.0638\n",
            "BFGS:   59 21:53:46   -17792.359418        0.0664\n",
            "BFGS:   60 21:53:46   -17792.360244        0.0552\n",
            "BFGS:   61 21:53:46   -17792.361132        0.0546\n",
            "BFGS:   62 21:53:46   -17792.362010        0.0679\n",
            "BFGS:   63 21:53:46   -17792.362794        0.0661\n",
            "BFGS:   64 21:53:46   -17792.363457        0.0612\n",
            "BFGS:   65 21:53:46   -17792.364009        0.0752\n",
            "BFGS:   66 21:53:47   -17792.364570        0.0615\n",
            "BFGS:   67 21:53:47   -17792.365121        0.0368\n",
            "BFGS:   68 21:53:47   -17792.365474        0.0343\n",
            "BFGS:   69 21:53:47   -17792.365780        0.0293\n",
            "BFGS:   70 21:53:47   -17792.365989        0.0347\n",
            "BFGS:   71 21:53:47   -17792.366152        0.0290\n",
            "BFGS:   72 21:53:47   -17792.366272        0.0187\n",
            "BFGS:   73 21:53:47   -17792.366383        0.0192\n",
            "BFGS:   74 21:53:48   -17792.366491        0.0205\n",
            "BFGS:   75 21:53:48   -17792.366591        0.0209\n",
            "BFGS:   76 21:53:48   -17792.366669        0.0184\n",
            "BFGS:   77 21:53:48   -17792.366746        0.0209\n",
            "BFGS:   78 21:53:48   -17792.366823        0.0201\n",
            "BFGS:   79 21:53:48   -17792.366915        0.0221\n",
            "BFGS:   80 21:53:48   -17792.367016        0.0255\n",
            "BFGS:   81 21:53:48   -17792.367128        0.0243\n",
            "BFGS:   82 21:53:49   -17792.367233        0.0211\n",
            "BFGS:   83 21:53:49   -17792.367322        0.0182\n",
            "BFGS:   84 21:53:49   -17792.367394        0.0175\n",
            "BFGS:   85 21:53:49   -17792.367468        0.0173\n",
            "BFGS:   86 21:53:49   -17792.367546        0.0202\n",
            "BFGS:   87 21:53:49   -17792.367633        0.0195\n",
            "BFGS:   88 21:53:49   -17792.367713        0.0154\n",
            "BFGS:   89 21:53:49   -17792.367774        0.0163\n",
            "BFGS:   90 21:53:49   -17792.367819        0.0160\n",
            "BFGS:   91 21:53:50   -17792.367864        0.0152\n",
            "BFGS:   92 21:53:50   -17792.367923        0.0212\n",
            "BFGS:   93 21:53:50   -17792.368026        0.0303\n",
            "BFGS:   94 21:53:50   -17792.368149        0.0288\n",
            "BFGS:   95 21:53:50   -17792.368260        0.0230\n",
            "BFGS:   96 21:53:50   -17792.368335        0.0183\n",
            "BFGS:   97 21:53:50   -17792.368391        0.0182\n",
            "BFGS:   98 21:53:50   -17792.368444        0.0170\n",
            "BFGS:   99 21:53:50   -17792.368494        0.0128\n",
            "BFGS:  100 21:53:51   -17792.368533        0.0100\n",
            "BFGS:  101 21:53:51   -17792.368556        0.0099\n",
            "BFGS:  102 21:53:51   -17792.368574        0.0105\n",
            "BFGS:  103 21:53:51   -17792.368603        0.0096\n",
            "BFGS:  104 21:53:51   -17792.368632        0.0107\n",
            "BFGS:  105 21:53:51   -17792.368668        0.0114\n",
            "BFGS:  106 21:53:51   -17792.368704        0.0135\n",
            "BFGS:  107 21:53:51   -17792.368744        0.0134\n",
            "BFGS:  108 21:53:52   -17792.368778        0.0135\n",
            "BFGS:  109 21:53:52   -17792.368821        0.0169\n",
            "BFGS:  110 21:53:52   -17792.368867        0.0183\n",
            "BFGS:  111 21:53:52   -17792.368920        0.0156\n",
            "BFGS:  112 21:53:52   -17792.368965        0.0117\n",
            "BFGS:  113 21:53:52   -17792.368997        0.0117\n",
            "BFGS:  114 21:53:52   -17792.369022        0.0116\n",
            "BFGS:  115 21:53:52   -17792.369047        0.0109\n",
            "BFGS:  116 21:53:52   -17792.369076        0.0126\n",
            "BFGS:  117 21:53:53   -17792.369115        0.0132\n",
            "BFGS:  118 21:53:53   -17792.369154        0.0126\n",
            "BFGS:  119 21:53:53   -17792.369197        0.0124\n",
            "BFGS:  120 21:53:53   -17792.369237        0.0132\n",
            "BFGS:  121 21:53:53   -17792.369276        0.0152\n",
            "BFGS:  122 21:53:53   -17792.369314        0.0142\n",
            "BFGS:  123 21:53:53   -17792.369356        0.0130\n",
            "BFGS:  124 21:53:53   -17792.369391        0.0138\n",
            "BFGS:  125 21:53:53   -17792.369430        0.0139\n",
            "BFGS:  126 21:53:53   -17792.369467        0.0136\n",
            "BFGS:  127 21:53:53   -17792.369498        0.0110\n",
            "BFGS:  128 21:53:53   -17792.369534        0.0129\n",
            "BFGS:  129 21:53:53   -17792.369578        0.0121\n",
            "BFGS:  130 21:53:53   -17792.369617        0.0144\n",
            "BFGS:  131 21:53:53   -17792.369655        0.0121\n",
            "BFGS:  132 21:53:53   -17792.369684        0.0080\n",
            "BFGS:  133 21:53:54   -17792.369697        0.0065\n",
            "BFGS:  134 21:53:54   -17792.369707        0.0058\n",
            "BFGS:  135 21:53:54   -17792.369711        0.0047\n",
            "BFGS:  136 21:53:54   -17792.369715        0.0046\n",
            "BFGS:  137 21:53:54   -17792.369719        0.0041\n",
            "BFGS:  138 21:53:54   -17792.369727        0.0039\n",
            "BFGS:  139 21:53:54   -17792.369734        0.0039\n",
            "BFGS:  140 21:53:54   -17792.369736        0.0040\n",
            "BFGS:  141 21:53:54   -17792.369737        0.0051\n",
            "BFGS:  142 21:53:54   -17792.369748        0.0073\n",
            "BFGS:  143 21:53:54   -17792.369751        0.0073\n",
            "BFGS:  144 21:53:54   -17792.369765        0.0044\n",
            "BFGS:  145 21:53:54   -17792.369769        0.0031\n",
            "BFGS:  146 21:53:54   -17792.369770        0.0024\n",
            "BFGS:  147 21:53:54   -17792.369771        0.0023\n",
            "BFGS:  148 21:53:54   -17792.369771        0.0030\n",
            "BFGS:  149 21:53:55   -17792.369774        0.0028\n",
            "BFGS:  150 21:53:55   -17792.369774        0.0020\n",
            "BFGS:  151 21:53:55   -17792.369783        0.0023\n",
            "BFGS:  152 21:53:55   -17792.369780        0.0029\n",
            "BFGS:  153 21:53:55   -17792.369784        0.0032\n",
            "BFGS:  154 21:53:55   -17792.369784        0.0042\n",
            "BFGS:  155 21:53:55   -17792.369789        0.0055\n",
            "BFGS:  156 21:53:55   -17792.369796        0.0064\n",
            "BFGS:  157 21:53:55   -17792.369805        0.0052\n",
            "BFGS:  158 21:53:55   -17792.369809        0.0048\n",
            "BFGS:  159 21:53:55   -17792.369815        0.0053\n",
            "BFGS:  160 21:53:55   -17792.369821        0.0053\n",
            "BFGS:  161 21:53:55   -17792.369838        0.0061\n",
            "BFGS:  162 21:53:55   -17792.369851        0.0073\n",
            "BFGS:  163 21:53:55   -17792.369866        0.0077\n",
            "BFGS:  164 21:53:55   -17792.369879        0.0105\n",
            "BFGS:  165 21:53:55   -17792.369905        0.0099\n",
            "BFGS:  166 21:53:56   -17792.369922        0.0081\n",
            "BFGS:  167 21:53:56   -17792.369934        0.0063\n",
            "BFGS:  168 21:53:56   -17792.369945        0.0060\n",
            "BFGS:  169 21:53:56   -17792.369961        0.0073\n",
            "BFGS:  170 21:53:56   -17792.369972        0.0080\n",
            "BFGS:  171 21:53:56   -17792.369986        0.0089\n",
            "BFGS:  172 21:53:56   -17792.369996        0.0085\n",
            "BFGS:  173 21:53:56   -17792.370008        0.0058\n",
            "BFGS:  174 21:53:56   -17792.370010        0.0036\n",
            "BFGS:  175 21:53:56   -17792.370016        0.0031\n",
            "BFGS:  176 21:53:56   -17792.370018        0.0025\n",
            "BFGS:  177 21:53:56   -17792.370016        0.0021\n",
            "BFGS:  178 21:53:56   -17792.370017        0.0017\n",
            "BFGS:  179 21:53:56   -17792.370017        0.0009\n",
            "BFGS:  180 21:53:56   -17792.370015        0.0005\n",
            "BFGS:  181 21:53:56   -17792.370019        0.0005\n",
            "BFGS:  182 21:53:56   -17792.370019        0.0004\n",
            "BFGS:  183 21:53:57   -17792.370019        0.0004\n",
            "BFGS:  184 21:53:57   -17792.370019        0.0003\n",
            "BFGS:  185 21:53:57   -17792.370016        0.0003\n",
            "BFGS:  186 21:53:57   -17792.370020        0.0002\n",
            "BFGS:  187 21:53:57   -17792.370020        0.0002\n",
            "BFGS:  188 21:53:57   -17792.370020        0.0002\n",
            "BFGS:  189 21:53:57   -17792.370018        0.0002\n",
            "BFGS:  190 21:53:57   -17792.370018        0.0002\n",
            "BFGS:  191 21:53:57   -17792.370017        0.0001\n",
            "BFGS:  192 21:53:57   -17792.370020        0.0001\n",
            "BFGS:  193 21:53:57   -17792.370021        0.0001\n",
            "Begin minimizing -10.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:53:57   -17792.269274        0.6841\n",
            "BFGS:    1 21:53:57   -17792.285655        0.5237\n",
            "BFGS:    2 21:53:57   -17792.295959        0.2789\n",
            "BFGS:    3 21:53:57   -17792.303588        0.1980\n",
            "BFGS:    4 21:53:57   -17792.307692        0.2716\n",
            "BFGS:    5 21:53:58   -17792.310824        0.1233\n",
            "BFGS:    6 21:53:58   -17792.313676        0.1326\n",
            "BFGS:    7 21:53:58   -17792.315330        0.1058\n",
            "BFGS:    8 21:53:58   -17792.316297        0.0733\n",
            "BFGS:    9 21:53:58   -17792.317339        0.0868\n",
            "BFGS:   10 21:53:58   -17792.318406        0.0965\n",
            "BFGS:   11 21:53:58   -17792.319392        0.0734\n",
            "BFGS:   12 21:53:58   -17792.320777        0.0859\n",
            "BFGS:   13 21:53:58   -17792.322342        0.0948\n",
            "BFGS:   14 21:53:58   -17792.323796        0.1111\n",
            "BFGS:   15 21:53:58   -17792.325022        0.0939\n",
            "BFGS:   16 21:53:58   -17792.326301        0.0780\n",
            "BFGS:   17 21:53:58   -17792.327783        0.0798\n",
            "BFGS:   18 21:53:58   -17792.329246        0.1263\n",
            "BFGS:   19 21:53:58   -17792.330530        0.1184\n",
            "BFGS:   20 21:53:58   -17792.331895        0.0922\n",
            "BFGS:   21 21:53:58   -17792.333475        0.1050\n",
            "BFGS:   22 21:53:59   -17792.335028        0.0862\n",
            "BFGS:   23 21:53:59   -17792.336212        0.0770\n",
            "BFGS:   24 21:53:59   -17792.337026        0.0554\n",
            "BFGS:   25 21:53:59   -17792.337708        0.0684\n",
            "BFGS:   26 21:53:59   -17792.338481        0.0540\n",
            "BFGS:   27 21:53:59   -17792.339304        0.0531\n",
            "BFGS:   28 21:53:59   -17792.340337        0.0762\n",
            "BFGS:   29 21:53:59   -17792.341465        0.0824\n",
            "BFGS:   30 21:53:59   -17792.342428        0.0639\n",
            "BFGS:   31 21:53:59   -17792.343113        0.0517\n",
            "BFGS:   32 21:53:59   -17792.343702        0.0480\n",
            "BFGS:   33 21:53:59   -17792.344496        0.0684\n",
            "BFGS:   34 21:53:59   -17792.345639        0.0850\n",
            "BFGS:   35 21:53:59   -17792.346836        0.0668\n",
            "BFGS:   36 21:53:59   -17792.347883        0.0664\n",
            "BFGS:   37 21:53:59   -17792.348825        0.0682\n",
            "BFGS:   38 21:53:59   -17792.349846        0.0771\n",
            "BFGS:   39 21:54:00   -17792.351110        0.0739\n",
            "BFGS:   40 21:54:00   -17792.352664        0.0764\n",
            "BFGS:   41 21:54:00   -17792.354443        0.0795\n",
            "BFGS:   42 21:54:00   -17792.356180        0.0776\n",
            "BFGS:   43 21:54:00   -17792.357724        0.1010\n",
            "BFGS:   44 21:54:00   -17792.359060        0.0751\n",
            "BFGS:   45 21:54:00   -17792.360469        0.0766\n",
            "BFGS:   46 21:54:00   -17792.361903        0.0715\n",
            "BFGS:   47 21:54:00   -17792.363128        0.0646\n",
            "BFGS:   48 21:54:00   -17792.364329        0.0679\n",
            "BFGS:   49 21:54:00   -17792.365548        0.0678\n",
            "BFGS:   50 21:54:00   -17792.366948        0.0670\n",
            "BFGS:   51 21:54:00   -17792.368394        0.0671\n",
            "BFGS:   52 21:54:00   -17792.369704        0.0680\n",
            "BFGS:   53 21:54:00   -17792.370885        0.0765\n",
            "BFGS:   54 21:54:00   -17792.371993        0.0734\n",
            "BFGS:   55 21:54:00   -17792.372920        0.0930\n",
            "BFGS:   56 21:54:00   -17792.373584        0.0760\n",
            "BFGS:   57 21:54:01   -17792.374323        0.0486\n",
            "BFGS:   58 21:54:01   -17792.375003        0.0513\n",
            "BFGS:   59 21:54:01   -17792.375558        0.0538\n",
            "BFGS:   60 21:54:01   -17792.376353        0.0546\n",
            "BFGS:   61 21:54:01   -17792.377159        0.0583\n",
            "BFGS:   62 21:54:01   -17792.378130        0.0631\n",
            "BFGS:   63 21:54:01   -17792.379193        0.0720\n",
            "BFGS:   64 21:54:01   -17792.380276        0.0702\n",
            "BFGS:   65 21:54:01   -17792.381233        0.0686\n",
            "BFGS:   66 21:54:01   -17792.382033        0.0613\n",
            "BFGS:   67 21:54:01   -17792.382704        0.0439\n",
            "BFGS:   68 21:54:01   -17792.383333        0.0464\n",
            "BFGS:   69 21:54:01   -17792.383888        0.0414\n",
            "BFGS:   70 21:54:01   -17792.384293        0.0496\n",
            "BFGS:   71 21:54:01   -17792.384544        0.0444\n",
            "BFGS:   72 21:54:01   -17792.384698        0.0271\n",
            "BFGS:   73 21:54:01   -17792.384821        0.0222\n",
            "BFGS:   74 21:54:01   -17792.384961        0.0182\n",
            "BFGS:   75 21:54:02   -17792.385083        0.0229\n",
            "BFGS:   76 21:54:02   -17792.385198        0.0195\n",
            "BFGS:   77 21:54:02   -17792.385284        0.0197\n",
            "BFGS:   78 21:54:02   -17792.385369        0.0201\n",
            "BFGS:   79 21:54:02   -17792.385462        0.0216\n",
            "BFGS:   80 21:54:02   -17792.385576        0.0247\n",
            "BFGS:   81 21:54:02   -17792.385712        0.0265\n",
            "BFGS:   82 21:54:02   -17792.385857        0.0250\n",
            "BFGS:   83 21:54:02   -17792.385992        0.0240\n",
            "BFGS:   84 21:54:02   -17792.386108        0.0218\n",
            "BFGS:   85 21:54:02   -17792.386211        0.0175\n",
            "BFGS:   86 21:54:02   -17792.386313        0.0215\n",
            "BFGS:   87 21:54:02   -17792.386427        0.0206\n",
            "BFGS:   88 21:54:02   -17792.386545        0.0231\n",
            "BFGS:   89 21:54:02   -17792.386627        0.0191\n",
            "BFGS:   90 21:54:02   -17792.386678        0.0144\n",
            "BFGS:   91 21:54:02   -17792.386719        0.0130\n",
            "BFGS:   92 21:54:03   -17792.386767        0.0183\n",
            "BFGS:   93 21:54:03   -17792.386831        0.0194\n",
            "BFGS:   94 21:54:03   -17792.386919        0.0195\n",
            "BFGS:   95 21:54:03   -17792.387006        0.0210\n",
            "BFGS:   96 21:54:03   -17792.387075        0.0243\n",
            "BFGS:   97 21:54:03   -17792.387145        0.0209\n",
            "BFGS:   98 21:54:03   -17792.387215        0.0212\n",
            "BFGS:   99 21:54:03   -17792.387289        0.0236\n",
            "BFGS:  100 21:54:03   -17792.387348        0.0180\n",
            "BFGS:  101 21:54:03   -17792.387402        0.0197\n",
            "BFGS:  102 21:54:03   -17792.387449        0.0139\n",
            "BFGS:  103 21:54:03   -17792.387493        0.0123\n",
            "BFGS:  104 21:54:04   -17792.387527        0.0120\n",
            "BFGS:  105 21:54:04   -17792.387564        0.0129\n",
            "BFGS:  106 21:54:04   -17792.387605        0.0140\n",
            "BFGS:  107 21:54:04   -17792.387638        0.0105\n",
            "BFGS:  108 21:54:04   -17792.387671        0.0098\n",
            "BFGS:  109 21:54:04   -17792.387694        0.0127\n",
            "BFGS:  110 21:54:04   -17792.387722        0.0134\n",
            "BFGS:  111 21:54:04   -17792.387745        0.0112\n",
            "BFGS:  112 21:54:04   -17792.387769        0.0092\n",
            "BFGS:  113 21:54:05   -17792.387794        0.0102\n",
            "BFGS:  114 21:54:05   -17792.387822        0.0098\n",
            "BFGS:  115 21:54:05   -17792.387847        0.0109\n",
            "BFGS:  116 21:54:05   -17792.387878        0.0112\n",
            "BFGS:  117 21:54:05   -17792.387916        0.0134\n",
            "BFGS:  118 21:54:05   -17792.387971        0.0148\n",
            "BFGS:  119 21:54:05   -17792.388033        0.0194\n",
            "BFGS:  120 21:54:05   -17792.388098        0.0181\n",
            "BFGS:  121 21:54:06   -17792.388149        0.0151\n",
            "BFGS:  122 21:54:06   -17792.388192        0.0176\n",
            "BFGS:  123 21:54:06   -17792.388234        0.0152\n",
            "BFGS:  124 21:54:06   -17792.388271        0.0120\n",
            "BFGS:  125 21:54:06   -17792.388311        0.0136\n",
            "BFGS:  126 21:54:06   -17792.388351        0.0148\n",
            "BFGS:  127 21:54:06   -17792.388390        0.0146\n",
            "BFGS:  128 21:54:06   -17792.388428        0.0140\n",
            "BFGS:  129 21:54:07   -17792.388474        0.0125\n",
            "BFGS:  130 21:54:07   -17792.388530        0.0164\n",
            "BFGS:  131 21:54:07   -17792.388601        0.0219\n",
            "BFGS:  132 21:54:07   -17792.388684        0.0208\n",
            "BFGS:  133 21:54:07   -17792.388759        0.0175\n",
            "BFGS:  134 21:54:07   -17792.388791        0.0115\n",
            "BFGS:  135 21:54:07   -17792.388813        0.0102\n",
            "BFGS:  136 21:54:07   -17792.388828        0.0086\n",
            "BFGS:  137 21:54:07   -17792.388836        0.0065\n",
            "BFGS:  138 21:54:08   -17792.388851        0.0061\n",
            "BFGS:  139 21:54:08   -17792.388859        0.0049\n",
            "BFGS:  140 21:54:08   -17792.388870        0.0047\n",
            "BFGS:  141 21:54:08   -17792.388877        0.0057\n",
            "BFGS:  142 21:54:08   -17792.388883        0.0063\n",
            "BFGS:  143 21:54:08   -17792.388895        0.0087\n",
            "BFGS:  144 21:54:08   -17792.388911        0.0100\n",
            "BFGS:  145 21:54:08   -17792.388921        0.0074\n",
            "BFGS:  146 21:54:08   -17792.388929        0.0051\n",
            "BFGS:  147 21:54:09   -17792.388934        0.0044\n",
            "BFGS:  148 21:54:09   -17792.388935        0.0043\n",
            "BFGS:  149 21:54:09   -17792.388945        0.0045\n",
            "BFGS:  150 21:54:09   -17792.388948        0.0048\n",
            "BFGS:  151 21:54:09   -17792.388955        0.0036\n",
            "BFGS:  152 21:54:09   -17792.388961        0.0039\n",
            "BFGS:  153 21:54:09   -17792.388958        0.0031\n",
            "BFGS:  154 21:54:09   -17792.388964        0.0037\n",
            "BFGS:  155 21:54:10   -17792.388966        0.0050\n",
            "BFGS:  156 21:54:10   -17792.388973        0.0059\n",
            "BFGS:  157 21:54:10   -17792.388982        0.0057\n",
            "BFGS:  158 21:54:10   -17792.388984        0.0051\n",
            "BFGS:  159 21:54:10   -17792.388992        0.0051\n",
            "BFGS:  160 21:54:10   -17792.388997        0.0052\n",
            "BFGS:  161 21:54:10   -17792.389009        0.0069\n",
            "BFGS:  162 21:54:10   -17792.389026        0.0089\n",
            "BFGS:  163 21:54:10   -17792.389053        0.0123\n",
            "BFGS:  164 21:54:11   -17792.389085        0.0130\n",
            "BFGS:  165 21:54:11   -17792.389117        0.0089\n",
            "BFGS:  166 21:54:11   -17792.389135        0.0093\n",
            "BFGS:  167 21:54:11   -17792.389150        0.0096\n",
            "BFGS:  168 21:54:11   -17792.389173        0.0095\n",
            "BFGS:  169 21:54:11   -17792.389205        0.0110\n",
            "BFGS:  170 21:54:11   -17792.389249        0.0144\n",
            "BFGS:  171 21:54:11   -17792.389293        0.0173\n",
            "BFGS:  172 21:54:12   -17792.389334        0.0153\n",
            "BFGS:  173 21:54:12   -17792.389365        0.0096\n",
            "BFGS:  174 21:54:12   -17792.389386        0.0088\n",
            "BFGS:  175 21:54:12   -17792.389401        0.0092\n",
            "BFGS:  176 21:54:12   -17792.389415        0.0068\n",
            "BFGS:  177 21:54:12   -17792.389420        0.0042\n",
            "BFGS:  178 21:54:12   -17792.389423        0.0038\n",
            "BFGS:  179 21:54:12   -17792.389427        0.0047\n",
            "BFGS:  180 21:54:13   -17792.389433        0.0041\n",
            "BFGS:  181 21:54:13   -17792.389436        0.0030\n",
            "BFGS:  182 21:54:13   -17792.389433        0.0025\n",
            "BFGS:  183 21:54:13   -17792.389438        0.0025\n",
            "BFGS:  184 21:54:13   -17792.389438        0.0023\n",
            "BFGS:  185 21:54:13   -17792.389440        0.0016\n",
            "BFGS:  186 21:54:13   -17792.389440        0.0012\n",
            "BFGS:  187 21:54:13   -17792.389441        0.0008\n",
            "BFGS:  188 21:54:13   -17792.389444        0.0005\n",
            "BFGS:  189 21:54:14   -17792.389439        0.0003\n",
            "BFGS:  190 21:54:14   -17792.389441        0.0004\n",
            "BFGS:  191 21:54:14   -17792.389442        0.0003\n",
            "BFGS:  192 21:54:14   -17792.389439        0.0002\n",
            "BFGS:  193 21:54:14   -17792.389441        0.0001\n",
            "BFGS:  194 21:54:14   -17792.389443        0.0001\n",
            "BFGS:  195 21:54:14   -17792.389442        0.0001\n",
            "Begin minimizing 0.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:54:14   -17792.257143        0.7374\n",
            "BFGS:    1 21:54:15   -17792.272769        0.6083\n",
            "BFGS:    2 21:54:15   -17792.282729        0.2554\n",
            "BFGS:    3 21:54:15   -17792.288720        0.1926\n",
            "BFGS:    4 21:54:15   -17792.292823        0.2678\n",
            "BFGS:    5 21:54:15   -17792.296182        0.1251\n",
            "BFGS:    6 21:54:15   -17792.299404        0.1515\n",
            "BFGS:    7 21:54:15   -17792.301548        0.1073\n",
            "BFGS:    8 21:54:15   -17792.302851        0.0790\n",
            "BFGS:    9 21:54:16   -17792.304434        0.0848\n",
            "BFGS:   10 21:54:16   -17792.306525        0.1464\n",
            "BFGS:   11 21:54:16   -17792.308728        0.1464\n",
            "BFGS:   12 21:54:16   -17792.311644        0.1265\n",
            "BFGS:   13 21:54:16   -17792.314950        0.1293\n",
            "BFGS:   14 21:54:16   -17792.317825        0.1011\n",
            "BFGS:   15 21:54:16   -17792.319708        0.0998\n",
            "BFGS:   16 21:54:16   -17792.321392        0.0801\n",
            "BFGS:   17 21:54:16   -17792.323736        0.1080\n",
            "BFGS:   18 21:54:17   -17792.326706        0.1262\n",
            "BFGS:   19 21:54:17   -17792.329132        0.1411\n",
            "BFGS:   20 21:54:17   -17792.331055        0.1164\n",
            "BFGS:   21 21:54:17   -17792.332685        0.0883\n",
            "BFGS:   22 21:54:17   -17792.334189        0.0894\n",
            "BFGS:   23 21:54:17   -17792.335500        0.0930\n",
            "BFGS:   24 21:54:17   -17792.336622        0.0753\n",
            "BFGS:   25 21:54:17   -17792.337711        0.0737\n",
            "BFGS:   26 21:54:18   -17792.338916        0.0814\n",
            "BFGS:   27 21:54:18   -17792.340173        0.0665\n",
            "BFGS:   28 21:54:18   -17792.341221        0.0553\n",
            "BFGS:   29 21:54:18   -17792.342205        0.0618\n",
            "BFGS:   30 21:54:18   -17792.343116        0.0569\n",
            "BFGS:   31 21:54:18   -17792.343884        0.0496\n",
            "BFGS:   32 21:54:18   -17792.344477        0.0409\n",
            "BFGS:   33 21:54:18   -17792.345029        0.0452\n",
            "BFGS:   34 21:54:19   -17792.345636        0.0449\n",
            "BFGS:   35 21:54:19   -17792.346224        0.0443\n",
            "BFGS:   36 21:54:19   -17792.346752        0.0466\n",
            "BFGS:   37 21:54:19   -17792.347307        0.0470\n",
            "BFGS:   38 21:54:19   -17792.348004        0.0622\n",
            "BFGS:   39 21:54:19   -17792.348969        0.0813\n",
            "BFGS:   40 21:54:19   -17792.350224        0.0773\n",
            "BFGS:   41 21:54:19   -17792.351647        0.0878\n",
            "BFGS:   42 21:54:20   -17792.353099        0.0770\n",
            "BFGS:   43 21:54:20   -17792.354542        0.1037\n",
            "BFGS:   44 21:54:20   -17792.356027        0.1143\n",
            "BFGS:   45 21:54:20   -17792.357604        0.0952\n",
            "BFGS:   46 21:54:20   -17792.359201        0.0881\n",
            "BFGS:   47 21:54:20   -17792.360698        0.0878\n",
            "BFGS:   48 21:54:20   -17792.362031        0.0762\n",
            "BFGS:   49 21:54:20   -17792.363433        0.0744\n",
            "BFGS:   50 21:54:20   -17792.365136        0.0889\n",
            "BFGS:   51 21:54:21   -17792.367110        0.0836\n",
            "BFGS:   52 21:54:21   -17792.369285        0.0978\n",
            "BFGS:   53 21:54:21   -17792.371276        0.1001\n",
            "BFGS:   54 21:54:21   -17792.372841        0.1023\n",
            "BFGS:   55 21:54:21   -17792.374034        0.0880\n",
            "BFGS:   56 21:54:21   -17792.375207        0.0761\n",
            "BFGS:   57 21:54:21   -17792.376198        0.0663\n",
            "BFGS:   58 21:54:21   -17792.376963        0.0542\n",
            "BFGS:   59 21:54:22   -17792.377453        0.0619\n",
            "BFGS:   60 21:54:22   -17792.378113        0.0631\n",
            "BFGS:   61 21:54:22   -17792.378684        0.0548\n",
            "BFGS:   62 21:54:22   -17792.379311        0.0687\n",
            "BFGS:   63 21:54:22   -17792.380010        0.0747\n",
            "BFGS:   64 21:54:22   -17792.380821        0.0478\n",
            "BFGS:   65 21:54:22   -17792.381593        0.0440\n",
            "BFGS:   66 21:54:22   -17792.382221        0.0614\n",
            "BFGS:   67 21:54:23   -17792.382658        0.0505\n",
            "BFGS:   68 21:54:23   -17792.383022        0.0555\n",
            "BFGS:   69 21:54:23   -17792.383294        0.0304\n",
            "BFGS:   70 21:54:23   -17792.383508        0.0335\n",
            "BFGS:   71 21:54:23   -17792.383720        0.0366\n",
            "BFGS:   72 21:54:23   -17792.383950        0.0279\n",
            "BFGS:   73 21:54:23   -17792.384205        0.0298\n",
            "BFGS:   74 21:54:23   -17792.384437        0.0314\n",
            "BFGS:   75 21:54:23   -17792.384642        0.0264\n",
            "BFGS:   76 21:54:24   -17792.384853        0.0256\n",
            "BFGS:   77 21:54:24   -17792.385093        0.0378\n",
            "BFGS:   78 21:54:24   -17792.385353        0.0384\n",
            "BFGS:   79 21:54:24   -17792.385591        0.0261\n",
            "BFGS:   80 21:54:24   -17792.385780        0.0290\n",
            "BFGS:   81 21:54:24   -17792.385937        0.0208\n",
            "BFGS:   82 21:54:24   -17792.386063        0.0205\n",
            "BFGS:   83 21:54:24   -17792.386188        0.0231\n",
            "BFGS:   84 21:54:25   -17792.386311        0.0261\n",
            "BFGS:   85 21:54:25   -17792.386443        0.0229\n",
            "BFGS:   86 21:54:25   -17792.386563        0.0214\n",
            "BFGS:   87 21:54:25   -17792.386680        0.0240\n",
            "BFGS:   88 21:54:25   -17792.386801        0.0238\n",
            "BFGS:   89 21:54:25   -17792.386937        0.0271\n",
            "BFGS:   90 21:54:25   -17792.387053        0.0207\n",
            "BFGS:   91 21:54:25   -17792.387148        0.0207\n",
            "BFGS:   92 21:54:26   -17792.387228        0.0209\n",
            "BFGS:   93 21:54:26   -17792.387328        0.0236\n",
            "BFGS:   94 21:54:26   -17792.387451        0.0227\n",
            "BFGS:   95 21:54:26   -17792.387548        0.0186\n",
            "BFGS:   96 21:54:26   -17792.387627        0.0152\n",
            "BFGS:   97 21:54:26   -17792.387685        0.0154\n",
            "BFGS:   98 21:54:26   -17792.387754        0.0170\n",
            "BFGS:   99 21:54:26   -17792.387819        0.0148\n",
            "BFGS:  100 21:54:26   -17792.387871        0.0175\n",
            "BFGS:  101 21:54:26   -17792.387929        0.0140\n",
            "BFGS:  102 21:54:27   -17792.387969        0.0115\n",
            "BFGS:  103 21:54:27   -17792.388007        0.0102\n",
            "BFGS:  104 21:54:27   -17792.388032        0.0103\n",
            "BFGS:  105 21:54:27   -17792.388054        0.0111\n",
            "BFGS:  106 21:54:27   -17792.388077        0.0117\n",
            "BFGS:  107 21:54:27   -17792.388104        0.0114\n",
            "BFGS:  108 21:54:27   -17792.388120        0.0087\n",
            "BFGS:  109 21:54:27   -17792.388134        0.0077\n",
            "BFGS:  110 21:54:27   -17792.388156        0.0088\n",
            "BFGS:  111 21:54:28   -17792.388173        0.0079\n",
            "BFGS:  112 21:54:28   -17792.388190        0.0082\n",
            "BFGS:  113 21:54:28   -17792.388209        0.0089\n",
            "BFGS:  114 21:54:28   -17792.388221        0.0080\n",
            "BFGS:  115 21:54:28   -17792.388232        0.0072\n",
            "BFGS:  116 21:54:28   -17792.388249        0.0064\n",
            "BFGS:  117 21:54:28   -17792.388268        0.0121\n",
            "BFGS:  118 21:54:28   -17792.388293        0.0130\n",
            "BFGS:  119 21:54:29   -17792.388317        0.0111\n",
            "BFGS:  120 21:54:29   -17792.388347        0.0090\n",
            "BFGS:  121 21:54:29   -17792.388368        0.0092\n",
            "BFGS:  122 21:54:29   -17792.388397        0.0102\n",
            "BFGS:  123 21:54:29   -17792.388430        0.0130\n",
            "BFGS:  124 21:54:29   -17792.388465        0.0145\n",
            "BFGS:  125 21:54:29   -17792.388510        0.0123\n",
            "BFGS:  126 21:54:29   -17792.388538        0.0121\n",
            "BFGS:  127 21:54:30   -17792.388568        0.0122\n",
            "BFGS:  128 21:54:30   -17792.388606        0.0128\n",
            "BFGS:  129 21:54:30   -17792.388649        0.0128\n",
            "BFGS:  130 21:54:30   -17792.388689        0.0157\n",
            "BFGS:  131 21:54:30   -17792.388722        0.0146\n",
            "BFGS:  132 21:54:30   -17792.388751        0.0120\n",
            "BFGS:  133 21:54:30   -17792.388776        0.0108\n",
            "BFGS:  134 21:54:30   -17792.388799        0.0072\n",
            "BFGS:  135 21:54:31   -17792.388809        0.0056\n",
            "BFGS:  136 21:54:31   -17792.388810        0.0050\n",
            "BFGS:  137 21:54:31   -17792.388813        0.0033\n",
            "BFGS:  138 21:54:31   -17792.388825        0.0037\n",
            "BFGS:  139 21:54:31   -17792.388823        0.0037\n",
            "BFGS:  140 21:54:31   -17792.388824        0.0028\n",
            "BFGS:  141 21:54:31   -17792.388825        0.0020\n",
            "BFGS:  142 21:54:31   -17792.388825        0.0016\n",
            "BFGS:  143 21:54:31   -17792.388827        0.0018\n",
            "BFGS:  144 21:54:32   -17792.388830        0.0017\n",
            "BFGS:  145 21:54:32   -17792.388830        0.0014\n",
            "BFGS:  146 21:54:32   -17792.388825        0.0014\n",
            "BFGS:  147 21:54:32   -17792.388828        0.0016\n",
            "BFGS:  148 21:54:32   -17792.388828        0.0021\n",
            "BFGS:  149 21:54:32   -17792.388830        0.0021\n",
            "BFGS:  150 21:54:32   -17792.388829        0.0020\n",
            "BFGS:  151 21:54:32   -17792.388833        0.0033\n",
            "BFGS:  152 21:54:33   -17792.388835        0.0045\n",
            "BFGS:  153 21:54:33   -17792.388836        0.0046\n",
            "BFGS:  154 21:54:33   -17792.388839        0.0041\n",
            "BFGS:  155 21:54:33   -17792.388845        0.0045\n",
            "BFGS:  156 21:54:33   -17792.388846        0.0047\n",
            "BFGS:  157 21:54:33   -17792.388855        0.0056\n",
            "BFGS:  158 21:54:33   -17792.388861        0.0068\n",
            "BFGS:  159 21:54:33   -17792.388864        0.0061\n",
            "BFGS:  160 21:54:34   -17792.388871        0.0044\n",
            "BFGS:  161 21:54:34   -17792.388873        0.0041\n",
            "BFGS:  162 21:54:34   -17792.388877        0.0040\n",
            "BFGS:  163 21:54:34   -17792.388881        0.0054\n",
            "BFGS:  164 21:54:34   -17792.388895        0.0058\n",
            "BFGS:  165 21:54:34   -17792.388896        0.0061\n",
            "BFGS:  166 21:54:34   -17792.388907        0.0055\n",
            "BFGS:  167 21:54:34   -17792.388912        0.0050\n",
            "BFGS:  168 21:54:34   -17792.388918        0.0056\n",
            "BFGS:  169 21:54:35   -17792.388927        0.0061\n",
            "BFGS:  170 21:54:35   -17792.388939        0.0070\n",
            "BFGS:  171 21:54:35   -17792.388952        0.0085\n",
            "BFGS:  172 21:54:35   -17792.388965        0.0084\n",
            "BFGS:  173 21:54:35   -17792.388976        0.0057\n",
            "BFGS:  174 21:54:35   -17792.388985        0.0066\n",
            "BFGS:  175 21:54:35   -17792.388995        0.0069\n",
            "BFGS:  176 21:54:35   -17792.389004        0.0067\n",
            "BFGS:  177 21:54:36   -17792.389011        0.0057\n",
            "BFGS:  178 21:54:36   -17792.389023        0.0048\n",
            "BFGS:  179 21:54:36   -17792.389027        0.0042\n",
            "BFGS:  180 21:54:36   -17792.389025        0.0037\n",
            "BFGS:  181 21:54:36   -17792.389028        0.0032\n",
            "BFGS:  182 21:54:36   -17792.389030        0.0036\n",
            "BFGS:  183 21:54:36   -17792.389032        0.0030\n",
            "BFGS:  184 21:54:36   -17792.389036        0.0019\n",
            "BFGS:  185 21:54:37   -17792.389036        0.0017\n",
            "BFGS:  186 21:54:37   -17792.389036        0.0014\n",
            "BFGS:  187 21:54:37   -17792.389035        0.0011\n",
            "BFGS:  188 21:54:37   -17792.389039        0.0009\n",
            "BFGS:  189 21:54:37   -17792.389038        0.0009\n",
            "BFGS:  190 21:54:37   -17792.389036        0.0008\n",
            "BFGS:  191 21:54:37   -17792.389035        0.0006\n",
            "BFGS:  192 21:54:38   -17792.389037        0.0005\n",
            "BFGS:  193 21:54:38   -17792.389039        0.0005\n",
            "BFGS:  194 21:54:38   -17792.389038        0.0004\n",
            "BFGS:  195 21:54:38   -17792.389035        0.0004\n",
            "BFGS:  196 21:54:38   -17792.389036        0.0004\n",
            "BFGS:  197 21:54:38   -17792.389039        0.0003\n",
            "BFGS:  198 21:54:38   -17792.389035        0.0002\n",
            "BFGS:  199 21:54:38   -17792.389034        0.0001\n",
            "BFGS:  200 21:54:38   -17792.389037        0.0001\n",
            "BFGS:  201 21:54:38   -17792.389037        0.0001\n",
            "Begin minimizing 10.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:54:39   -17792.237206        0.7575\n",
            "BFGS:    1 21:54:39   -17792.253150        0.6037\n",
            "BFGS:    2 21:54:39   -17792.263276        0.2571\n",
            "BFGS:    3 21:54:39   -17792.269257        0.1997\n",
            "BFGS:    4 21:54:39   -17792.273275        0.2714\n",
            "BFGS:    5 21:54:39   -17792.276435        0.1211\n",
            "BFGS:    6 21:54:39   -17792.279365        0.1462\n",
            "BFGS:    7 21:54:39   -17792.281245        0.1015\n",
            "BFGS:    8 21:54:39   -17792.282280        0.0695\n",
            "BFGS:    9 21:54:39   -17792.283482        0.0887\n",
            "BFGS:   10 21:54:39   -17792.285051        0.1340\n",
            "BFGS:   11 21:54:39   -17792.286671        0.1266\n",
            "BFGS:   12 21:54:39   -17792.289034        0.1148\n",
            "BFGS:   13 21:54:39   -17792.291850        0.1187\n",
            "BFGS:   14 21:54:39   -17792.294488        0.1000\n",
            "BFGS:   15 21:54:39   -17792.296382        0.1023\n",
            "BFGS:   16 21:54:39   -17792.298098        0.0895\n",
            "BFGS:   17 21:54:40   -17792.300560        0.1038\n",
            "BFGS:   18 21:54:40   -17792.303765        0.1231\n",
            "BFGS:   19 21:54:40   -17792.306521        0.1454\n",
            "BFGS:   20 21:54:40   -17792.308829        0.1198\n",
            "BFGS:   21 21:54:40   -17792.310752        0.1010\n",
            "BFGS:   22 21:54:40   -17792.312422        0.0866\n",
            "BFGS:   23 21:54:40   -17792.313804        0.0825\n",
            "BFGS:   24 21:54:40   -17792.314899        0.0625\n",
            "BFGS:   25 21:54:40   -17792.315899        0.0666\n",
            "BFGS:   26 21:54:40   -17792.317074        0.0775\n",
            "BFGS:   27 21:54:40   -17792.318366        0.0663\n",
            "BFGS:   28 21:54:40   -17792.319535        0.0659\n",
            "BFGS:   29 21:54:40   -17792.320700        0.0734\n",
            "BFGS:   30 21:54:40   -17792.321850        0.0673\n",
            "BFGS:   31 21:54:40   -17792.323039        0.0593\n",
            "BFGS:   32 21:54:40   -17792.323835        0.0536\n",
            "BFGS:   33 21:54:41   -17792.324668        0.0659\n",
            "BFGS:   34 21:54:41   -17792.325531        0.0627\n",
            "BFGS:   35 21:54:41   -17792.326394        0.0574\n",
            "BFGS:   36 21:54:41   -17792.327128        0.0552\n",
            "BFGS:   37 21:54:41   -17792.327849        0.0540\n",
            "BFGS:   38 21:54:41   -17792.328740        0.0823\n",
            "BFGS:   39 21:54:41   -17792.329960        0.1007\n",
            "BFGS:   40 21:54:41   -17792.331530        0.0983\n",
            "BFGS:   41 21:54:41   -17792.333315        0.1073\n",
            "BFGS:   42 21:54:41   -17792.335024        0.1175\n",
            "BFGS:   43 21:54:41   -17792.336705        0.0991\n",
            "BFGS:   44 21:54:41   -17792.338329        0.1232\n",
            "BFGS:   45 21:54:41   -17792.340108        0.0943\n",
            "BFGS:   46 21:54:41   -17792.341693        0.0875\n",
            "BFGS:   47 21:54:41   -17792.343177        0.0710\n",
            "BFGS:   48 21:54:42   -17792.344341        0.0783\n",
            "BFGS:   49 21:54:42   -17792.345464        0.0654\n",
            "BFGS:   50 21:54:42   -17792.346648        0.1167\n",
            "BFGS:   51 21:54:42   -17792.348209        0.0750\n",
            "BFGS:   52 21:54:42   -17792.350017        0.0768\n",
            "BFGS:   53 21:54:42   -17792.351842        0.1045\n",
            "BFGS:   54 21:54:42   -17792.353200        0.1196\n",
            "BFGS:   55 21:54:42   -17792.354917        0.1000\n",
            "BFGS:   56 21:54:42   -17792.356048        0.1296\n",
            "BFGS:   57 21:54:42   -17792.357299        0.0759\n",
            "BFGS:   58 21:54:42   -17792.358095        0.0648\n",
            "BFGS:   59 21:54:42   -17792.359001        0.0507\n",
            "BFGS:   60 21:54:42   -17792.359793        0.0548\n",
            "BFGS:   61 21:54:42   -17792.360765        0.0565\n",
            "BFGS:   62 21:54:42   -17792.361792        0.0705\n",
            "BFGS:   63 21:54:42   -17792.363095        0.0685\n",
            "BFGS:   64 21:54:42   -17792.364525        0.0756\n",
            "BFGS:   65 21:54:43   -17792.365701        0.1036\n",
            "BFGS:   66 21:54:43   -17792.366224        0.1134\n",
            "BFGS:   67 21:54:43   -17792.367603        0.0987\n",
            "BFGS:   68 21:54:43   -17792.368473        0.0518\n",
            "BFGS:   69 21:54:43   -17792.369176        0.0428\n",
            "BFGS:   70 21:54:43   -17792.369630        0.0331\n",
            "BFGS:   71 21:54:43   -17792.369952        0.0348\n",
            "BFGS:   72 21:54:43   -17792.370315        0.0307\n",
            "BFGS:   73 21:54:43   -17792.370689        0.0342\n",
            "BFGS:   74 21:54:43   -17792.371004        0.0368\n",
            "BFGS:   75 21:54:43   -17792.371278        0.0282\n",
            "BFGS:   76 21:54:43   -17792.371534        0.0288\n",
            "BFGS:   77 21:54:43   -17792.371832        0.0358\n",
            "BFGS:   78 21:54:43   -17792.372179        0.0517\n",
            "BFGS:   79 21:54:43   -17792.372574        0.0528\n",
            "BFGS:   80 21:54:43   -17792.373006        0.0465\n",
            "BFGS:   81 21:54:43   -17792.373412        0.0413\n",
            "BFGS:   82 21:54:44   -17792.373742        0.0371\n",
            "BFGS:   83 21:54:44   -17792.373982        0.0327\n",
            "BFGS:   84 21:54:44   -17792.374182        0.0276\n",
            "BFGS:   85 21:54:44   -17792.374350        0.0251\n",
            "BFGS:   86 21:54:44   -17792.374495        0.0232\n",
            "BFGS:   87 21:54:44   -17792.374627        0.0216\n",
            "BFGS:   88 21:54:44   -17792.374778        0.0258\n",
            "BFGS:   89 21:54:44   -17792.375005        0.0335\n",
            "BFGS:   90 21:54:44   -17792.375305        0.0435\n",
            "BFGS:   91 21:54:44   -17792.375594        0.0363\n",
            "BFGS:   92 21:54:44   -17792.375799        0.0360\n",
            "BFGS:   93 21:54:44   -17792.375974        0.0298\n",
            "BFGS:   94 21:54:44   -17792.376183        0.0304\n",
            "BFGS:   95 21:54:44   -17792.376462        0.0416\n",
            "BFGS:   96 21:54:44   -17792.376736        0.0416\n",
            "BFGS:   97 21:54:44   -17792.376940        0.0310\n",
            "BFGS:   98 21:54:44   -17792.377081        0.0224\n",
            "BFGS:   99 21:54:44   -17792.377183        0.0198\n",
            "BFGS:  100 21:54:45   -17792.377272        0.0172\n",
            "BFGS:  101 21:54:45   -17792.377354        0.0178\n",
            "BFGS:  102 21:54:45   -17792.377418        0.0155\n",
            "BFGS:  103 21:54:45   -17792.377477        0.0137\n",
            "BFGS:  104 21:54:45   -17792.377521        0.0132\n",
            "BFGS:  105 21:54:45   -17792.377559        0.0112\n",
            "BFGS:  106 21:54:45   -17792.377605        0.0134\n",
            "BFGS:  107 21:54:45   -17792.377653        0.0152\n",
            "BFGS:  108 21:54:45   -17792.377702        0.0170\n",
            "BFGS:  109 21:54:45   -17792.377753        0.0167\n",
            "BFGS:  110 21:54:45   -17792.377796        0.0153\n",
            "BFGS:  111 21:54:45   -17792.377834        0.0164\n",
            "BFGS:  112 21:54:45   -17792.377871        0.0170\n",
            "BFGS:  113 21:54:45   -17792.377915        0.0127\n",
            "BFGS:  114 21:54:45   -17792.377953        0.0117\n",
            "BFGS:  115 21:54:45   -17792.377986        0.0124\n",
            "BFGS:  116 21:54:45   -17792.378026        0.0125\n",
            "BFGS:  117 21:54:46   -17792.378066        0.0135\n",
            "BFGS:  118 21:54:46   -17792.378118        0.0134\n",
            "BFGS:  119 21:54:46   -17792.378182        0.0177\n",
            "BFGS:  120 21:54:46   -17792.378250        0.0205\n",
            "BFGS:  121 21:54:46   -17792.378334        0.0186\n",
            "BFGS:  122 21:54:46   -17792.378427        0.0169\n",
            "BFGS:  123 21:54:46   -17792.378512        0.0202\n",
            "BFGS:  124 21:54:46   -17792.378602        0.0251\n",
            "BFGS:  125 21:54:46   -17792.378706        0.0235\n",
            "BFGS:  126 21:54:46   -17792.378809        0.0197\n",
            "BFGS:  127 21:54:46   -17792.378916        0.0204\n",
            "BFGS:  128 21:54:46   -17792.379041        0.0250\n",
            "BFGS:  129 21:54:46   -17792.379188        0.0294\n",
            "BFGS:  130 21:54:46   -17792.379353        0.0290\n",
            "BFGS:  131 21:54:46   -17792.379499        0.0251\n",
            "BFGS:  132 21:54:46   -17792.379632        0.0255\n",
            "BFGS:  133 21:54:47   -17792.379767        0.0237\n",
            "BFGS:  134 21:54:47   -17792.379943        0.0305\n",
            "BFGS:  135 21:54:47   -17792.380146        0.0444\n",
            "BFGS:  136 21:54:47   -17792.380326        0.0392\n",
            "BFGS:  137 21:54:47   -17792.380487        0.0357\n",
            "BFGS:  138 21:54:47   -17792.380643        0.0429\n",
            "BFGS:  139 21:54:47   -17792.380859        0.0422\n",
            "BFGS:  140 21:54:47   -17792.381081        0.0448\n",
            "BFGS:  141 21:54:47   -17792.381325        0.0310\n",
            "BFGS:  142 21:54:47   -17792.381513        0.0284\n",
            "BFGS:  143 21:54:47   -17792.381674        0.0245\n",
            "BFGS:  144 21:54:47   -17792.381822        0.0211\n",
            "BFGS:  145 21:54:47   -17792.381957        0.0233\n",
            "BFGS:  146 21:54:47   -17792.382060        0.0168\n",
            "BFGS:  147 21:54:47   -17792.382124        0.0151\n",
            "BFGS:  148 21:54:47   -17792.382189        0.0158\n",
            "BFGS:  149 21:54:47   -17792.382273        0.0209\n",
            "BFGS:  150 21:54:47   -17792.382372        0.0239\n",
            "BFGS:  151 21:54:48   -17792.382497        0.0233\n",
            "BFGS:  152 21:54:48   -17792.382612        0.0267\n",
            "BFGS:  153 21:54:48   -17792.382706        0.0229\n",
            "BFGS:  154 21:54:48   -17792.382788        0.0266\n",
            "BFGS:  155 21:54:48   -17792.382875        0.0222\n",
            "BFGS:  156 21:54:48   -17792.382971        0.0214\n",
            "BFGS:  157 21:54:48   -17792.383063        0.0150\n",
            "BFGS:  158 21:54:48   -17792.383142        0.0180\n",
            "BFGS:  159 21:54:48   -17792.383212        0.0165\n",
            "BFGS:  160 21:54:48   -17792.383283        0.0179\n",
            "BFGS:  161 21:54:48   -17792.383345        0.0211\n",
            "BFGS:  162 21:54:48   -17792.383415        0.0193\n",
            "BFGS:  163 21:54:48   -17792.383519        0.0229\n",
            "BFGS:  164 21:54:48   -17792.383679        0.0252\n",
            "BFGS:  165 21:54:48   -17792.383875        0.0246\n",
            "BFGS:  166 21:54:48   -17792.384052        0.0247\n",
            "BFGS:  167 21:54:49   -17792.384180        0.0234\n",
            "BFGS:  168 21:54:49   -17792.384284        0.0210\n",
            "BFGS:  169 21:54:49   -17792.384441        0.0273\n",
            "BFGS:  170 21:54:49   -17792.384702        0.0342\n",
            "BFGS:  171 21:54:49   -17792.385100        0.0401\n",
            "BFGS:  172 21:54:49   -17792.385618        0.0449\n",
            "BFGS:  173 21:54:49   -17792.386057        0.0548\n",
            "BFGS:  174 21:54:49   -17792.386494        0.0472\n",
            "BFGS:  175 21:54:49   -17792.386948        0.0465\n",
            "BFGS:  176 21:54:49   -17792.387670        0.0439\n",
            "BFGS:  177 21:54:50   -17792.388140        0.0425\n",
            "BFGS:  178 21:54:50   -17792.388579        0.0372\n",
            "BFGS:  179 21:54:50   -17792.388863        0.0373\n",
            "BFGS:  180 21:54:50   -17792.389035        0.0353\n",
            "BFGS:  181 21:54:50   -17792.389167        0.0182\n",
            "BFGS:  182 21:54:50   -17792.389240        0.0134\n",
            "BFGS:  183 21:54:50   -17792.389293        0.0130\n",
            "BFGS:  184 21:54:50   -17792.389331        0.0114\n",
            "BFGS:  185 21:54:50   -17792.389359        0.0103\n",
            "BFGS:  186 21:54:50   -17792.389378        0.0095\n",
            "BFGS:  187 21:54:51   -17792.389396        0.0071\n",
            "BFGS:  188 21:54:51   -17792.389408        0.0070\n",
            "BFGS:  189 21:54:51   -17792.389418        0.0069\n",
            "BFGS:  190 21:54:51   -17792.389425        0.0052\n",
            "BFGS:  191 21:54:51   -17792.389431        0.0042\n",
            "BFGS:  192 21:54:51   -17792.389435        0.0033\n",
            "BFGS:  193 21:54:51   -17792.389437        0.0030\n",
            "BFGS:  194 21:54:51   -17792.389435        0.0024\n",
            "BFGS:  195 21:54:51   -17792.389437        0.0019\n",
            "BFGS:  196 21:54:51   -17792.389441        0.0018\n",
            "BFGS:  197 21:54:52   -17792.389440        0.0015\n",
            "BFGS:  198 21:54:52   -17792.389441        0.0015\n",
            "BFGS:  199 21:54:52   -17792.389437        0.0014\n",
            "BFGS:  200 21:54:52   -17792.389444        0.0009\n",
            "BFGS:  201 21:54:52   -17792.389442        0.0007\n",
            "BFGS:  202 21:54:52   -17792.389440        0.0006\n",
            "BFGS:  203 21:54:52   -17792.389441        0.0005\n",
            "BFGS:  204 21:54:52   -17792.389441        0.0004\n",
            "BFGS:  205 21:54:52   -17792.389440        0.0004\n",
            "BFGS:  206 21:54:53   -17792.389444        0.0003\n",
            "BFGS:  207 21:54:53   -17792.389444        0.0002\n",
            "BFGS:  208 21:54:53   -17792.389441        0.0002\n",
            "BFGS:  209 21:54:53   -17792.389441        0.0002\n",
            "BFGS:  210 21:54:53   -17792.389445        0.0001\n",
            "BFGS:  211 21:54:53   -17792.389439        0.0002\n",
            "BFGS:  212 21:54:53   -17792.389441        0.0001\n",
            "BFGS:  213 21:54:53   -17792.389444        0.0001\n",
            "BFGS:  214 21:54:53   -17792.389446        0.0001\n",
            "Begin minimizing 20.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:54:54   -17792.196137        0.7684\n",
            "BFGS:    1 21:54:54   -17792.212207        0.6251\n",
            "BFGS:    2 21:54:54   -17792.222865        0.2566\n",
            "BFGS:    3 21:54:54   -17792.229154        0.2140\n",
            "BFGS:    4 21:54:54   -17792.233363        0.2872\n",
            "BFGS:    5 21:54:54   -17792.236649        0.1273\n",
            "BFGS:    6 21:54:54   -17792.239660        0.1476\n",
            "BFGS:    7 21:54:54   -17792.241550        0.1136\n",
            "BFGS:    8 21:54:54   -17792.242558        0.0738\n",
            "BFGS:    9 21:54:54   -17792.243665        0.0954\n",
            "BFGS:   10 21:54:55   -17792.245080        0.1328\n",
            "BFGS:   11 21:54:55   -17792.246490        0.1206\n",
            "BFGS:   12 21:54:55   -17792.248570        0.1079\n",
            "BFGS:   13 21:54:55   -17792.251028        0.1096\n",
            "BFGS:   14 21:54:55   -17792.253312        0.0917\n",
            "BFGS:   15 21:54:55   -17792.254978        0.0978\n",
            "BFGS:   16 21:54:55   -17792.256577        0.0958\n",
            "BFGS:   17 21:54:55   -17792.258907        0.1062\n",
            "BFGS:   18 21:54:56   -17792.262041        0.1268\n",
            "BFGS:   19 21:54:56   -17792.264934        0.1563\n",
            "BFGS:   20 21:54:56   -17792.267542        0.1283\n",
            "BFGS:   21 21:54:56   -17792.269852        0.1052\n",
            "BFGS:   22 21:54:56   -17792.271894        0.0911\n",
            "BFGS:   23 21:54:56   -17792.273628        0.0902\n",
            "BFGS:   24 21:54:56   -17792.274973        0.0698\n",
            "BFGS:   25 21:54:56   -17792.276147        0.0716\n",
            "BFGS:   26 21:54:56   -17792.277504        0.0817\n",
            "BFGS:   27 21:54:57   -17792.279153        0.1211\n",
            "BFGS:   28 21:54:57   -17792.280619        0.0866\n",
            "BFGS:   29 21:54:57   -17792.282243        0.0816\n",
            "BFGS:   30 21:54:57   -17792.283844        0.0745\n",
            "BFGS:   31 21:54:57   -17792.285202        0.0679\n",
            "BFGS:   32 21:54:57   -17792.286259        0.0611\n",
            "BFGS:   33 21:54:57   -17792.287358        0.0705\n",
            "BFGS:   34 21:54:57   -17792.288544        0.0700\n",
            "BFGS:   35 21:54:58   -17792.289798        0.0679\n",
            "BFGS:   36 21:54:58   -17792.290934        0.0656\n",
            "BFGS:   37 21:54:58   -17792.292022        0.0621\n",
            "BFGS:   38 21:54:58   -17792.293290        0.0936\n",
            "BFGS:   39 21:54:58   -17792.294858        0.1298\n",
            "BFGS:   40 21:54:58   -17792.296614        0.1297\n",
            "BFGS:   41 21:54:58   -17792.298851        0.1290\n",
            "BFGS:   42 21:54:58   -17792.301749        0.1163\n",
            "BFGS:   43 21:54:59   -17792.303976        0.1066\n",
            "BFGS:   44 21:54:59   -17792.306149        0.1341\n",
            "BFGS:   45 21:54:59   -17792.308370        0.1182\n",
            "BFGS:   46 21:54:59   -17792.310153        0.0885\n",
            "BFGS:   47 21:54:59   -17792.311812        0.0747\n",
            "BFGS:   48 21:54:59   -17792.312994        0.1384\n",
            "BFGS:   49 21:54:59   -17792.313904        0.0771\n",
            "BFGS:   50 21:54:59   -17792.314953        0.0609\n",
            "BFGS:   51 21:54:59   -17792.316657        0.1174\n",
            "BFGS:   52 21:55:00   -17792.317891        0.1127\n",
            "BFGS:   53 21:55:00   -17792.319492        0.0997\n",
            "BFGS:   54 21:55:00   -17792.320778        0.1046\n",
            "BFGS:   55 21:55:00   -17792.322141        0.1004\n",
            "BFGS:   56 21:55:00   -17792.323586        0.0826\n",
            "BFGS:   57 21:55:00   -17792.324797        0.0707\n",
            "BFGS:   58 21:55:00   -17792.325812        0.0953\n",
            "BFGS:   59 21:55:00   -17792.326765        0.0685\n",
            "BFGS:   60 21:55:01   -17792.328186        0.0719\n",
            "BFGS:   61 21:55:01   -17792.329826        0.0925\n",
            "BFGS:   62 21:55:01   -17792.332250        0.1435\n",
            "BFGS:   63 21:55:01   -17792.335341        0.1618\n",
            "BFGS:   64 21:55:01   -17792.338771        0.1282\n",
            "BFGS:   65 21:55:01   -17792.341811        0.1008\n",
            "BFGS:   66 21:55:01   -17792.344342        0.0936\n",
            "BFGS:   67 21:55:01   -17792.345879        0.1208\n",
            "BFGS:   68 21:55:01   -17792.347728        0.1105\n",
            "BFGS:   69 21:55:02   -17792.349243        0.0750\n",
            "BFGS:   70 21:55:02   -17792.350792        0.0562\n",
            "BFGS:   71 21:55:02   -17792.351357        0.0561\n",
            "BFGS:   72 21:55:02   -17792.352181        0.0508\n",
            "BFGS:   73 21:55:02   -17792.352610        0.0400\n",
            "BFGS:   74 21:55:02   -17792.352994        0.0309\n",
            "BFGS:   75 21:55:02   -17792.353322        0.0287\n",
            "BFGS:   76 21:55:02   -17792.353582        0.0278\n",
            "BFGS:   77 21:55:02   -17792.353770        0.0266\n",
            "BFGS:   78 21:55:03   -17792.353979        0.0260\n",
            "BFGS:   79 21:55:03   -17792.354260        0.0420\n",
            "BFGS:   80 21:55:03   -17792.354664        0.0550\n",
            "BFGS:   81 21:55:03   -17792.355231        0.0568\n",
            "BFGS:   82 21:55:03   -17792.355944        0.0574\n",
            "BFGS:   83 21:55:03   -17792.356711        0.0582\n",
            "BFGS:   84 21:55:03   -17792.357369        0.0540\n",
            "BFGS:   85 21:55:03   -17792.357999        0.0526\n",
            "BFGS:   86 21:55:03   -17792.358589        0.0425\n",
            "BFGS:   87 21:55:04   -17792.359203        0.0439\n",
            "BFGS:   88 21:55:04   -17792.359796        0.0472\n",
            "BFGS:   89 21:55:04   -17792.360291        0.0327\n",
            "BFGS:   90 21:55:04   -17792.360600        0.0299\n",
            "BFGS:   91 21:55:04   -17792.360798        0.0254\n",
            "BFGS:   92 21:55:04   -17792.360941        0.0226\n",
            "BFGS:   93 21:55:04   -17792.361042        0.0210\n",
            "BFGS:   94 21:55:04   -17792.361136        0.0216\n",
            "BFGS:   95 21:55:05   -17792.361221        0.0218\n",
            "BFGS:   96 21:55:05   -17792.361310        0.0197\n",
            "BFGS:   97 21:55:05   -17792.361397        0.0178\n",
            "BFGS:   98 21:55:05   -17792.361475        0.0195\n",
            "BFGS:   99 21:55:05   -17792.361554        0.0165\n",
            "BFGS:  100 21:55:05   -17792.361625        0.0203\n",
            "BFGS:  101 21:55:05   -17792.361680        0.0183\n",
            "BFGS:  102 21:55:05   -17792.361717        0.0140\n",
            "BFGS:  103 21:55:05   -17792.361765        0.0167\n",
            "BFGS:  104 21:55:06   -17792.361818        0.0186\n",
            "BFGS:  105 21:55:06   -17792.361875        0.0168\n",
            "BFGS:  106 21:55:06   -17792.361931        0.0168\n",
            "BFGS:  107 21:55:06   -17792.361977        0.0162\n",
            "BFGS:  108 21:55:06   -17792.362025        0.0170\n",
            "BFGS:  109 21:55:06   -17792.362093        0.0260\n",
            "BFGS:  110 21:55:06   -17792.362164        0.0311\n",
            "BFGS:  111 21:55:06   -17792.362243        0.0298\n",
            "BFGS:  112 21:55:07   -17792.362312        0.0242\n",
            "BFGS:  113 21:55:07   -17792.362393        0.0233\n",
            "BFGS:  114 21:55:07   -17792.362505        0.0261\n",
            "BFGS:  115 21:55:07   -17792.362661        0.0314\n",
            "BFGS:  116 21:55:07   -17792.362869        0.0312\n",
            "BFGS:  117 21:55:07   -17792.363114        0.0321\n",
            "BFGS:  118 21:55:07   -17792.363375        0.0327\n",
            "BFGS:  119 21:55:07   -17792.363659        0.0335\n",
            "BFGS:  120 21:55:08   -17792.364006        0.0430\n",
            "BFGS:  121 21:55:08   -17792.364451        0.0478\n",
            "BFGS:  122 21:55:08   -17792.365029        0.0489\n",
            "BFGS:  123 21:55:08   -17792.365640        0.0501\n",
            "BFGS:  124 21:55:08   -17792.366088        0.0516\n",
            "BFGS:  125 21:55:08   -17792.366355        0.0364\n",
            "BFGS:  126 21:55:08   -17792.366576        0.0295\n",
            "BFGS:  127 21:55:08   -17792.366800        0.0309\n",
            "BFGS:  128 21:55:08   -17792.367016        0.0371\n",
            "BFGS:  129 21:55:09   -17792.367309        0.0371\n",
            "BFGS:  130 21:55:09   -17792.367613        0.0291\n",
            "BFGS:  131 21:55:09   -17792.367850        0.0285\n",
            "BFGS:  132 21:55:09   -17792.368039        0.0262\n",
            "BFGS:  133 21:55:09   -17792.368181        0.0271\n",
            "BFGS:  134 21:55:09   -17792.368337        0.0235\n",
            "BFGS:  135 21:55:09   -17792.368477        0.0182\n",
            "BFGS:  136 21:55:09   -17792.368592        0.0210\n",
            "BFGS:  137 21:55:09   -17792.368664        0.0147\n",
            "BFGS:  138 21:55:10   -17792.368719        0.0157\n",
            "BFGS:  139 21:55:10   -17792.368768        0.0149\n",
            "BFGS:  140 21:55:10   -17792.368817        0.0123\n",
            "BFGS:  141 21:55:10   -17792.368860        0.0115\n",
            "BFGS:  142 21:55:10   -17792.368910        0.0149\n",
            "BFGS:  143 21:55:10   -17792.368957        0.0156\n",
            "BFGS:  144 21:55:10   -17792.369004        0.0119\n",
            "BFGS:  145 21:55:10   -17792.369032        0.0096\n",
            "BFGS:  146 21:55:11   -17792.369057        0.0082\n",
            "BFGS:  147 21:55:11   -17792.369068        0.0067\n",
            "BFGS:  148 21:55:11   -17792.369078        0.0076\n",
            "BFGS:  149 21:55:11   -17792.369085        0.0065\n",
            "BFGS:  150 21:55:11   -17792.369096        0.0060\n",
            "BFGS:  151 21:55:11   -17792.369107        0.0065\n",
            "BFGS:  152 21:55:11   -17792.369118        0.0072\n",
            "BFGS:  153 21:55:11   -17792.369130        0.0078\n",
            "BFGS:  154 21:55:12   -17792.369145        0.0075\n",
            "BFGS:  155 21:55:12   -17792.369171        0.0094\n",
            "BFGS:  156 21:55:12   -17792.369201        0.0124\n",
            "BFGS:  157 21:55:12   -17792.369231        0.0145\n",
            "BFGS:  158 21:55:12   -17792.369268        0.0137\n",
            "BFGS:  159 21:55:12   -17792.369306        0.0132\n",
            "BFGS:  160 21:55:12   -17792.369354        0.0170\n",
            "BFGS:  161 21:55:12   -17792.369402        0.0178\n",
            "BFGS:  162 21:55:12   -17792.369449        0.0179\n",
            "BFGS:  163 21:55:13   -17792.369493        0.0150\n",
            "BFGS:  164 21:55:13   -17792.369544        0.0155\n",
            "BFGS:  165 21:55:13   -17792.369586        0.0150\n",
            "BFGS:  166 21:55:13   -17792.369630        0.0146\n",
            "BFGS:  167 21:55:13   -17792.369663        0.0118\n",
            "BFGS:  168 21:55:13   -17792.369687        0.0096\n",
            "BFGS:  169 21:55:13   -17792.369714        0.0111\n",
            "BFGS:  170 21:55:13   -17792.369732        0.0089\n",
            "BFGS:  171 21:55:13   -17792.369751        0.0098\n",
            "BFGS:  172 21:55:14   -17792.369775        0.0117\n",
            "BFGS:  173 21:55:14   -17792.369802        0.0122\n",
            "BFGS:  174 21:55:14   -17792.369826        0.0089\n",
            "BFGS:  175 21:55:14   -17792.369845        0.0083\n",
            "BFGS:  176 21:55:14   -17792.369861        0.0083\n",
            "BFGS:  177 21:55:14   -17792.369886        0.0108\n",
            "BFGS:  178 21:55:14   -17792.369923        0.0118\n",
            "BFGS:  179 21:55:14   -17792.369946        0.0072\n",
            "BFGS:  180 21:55:14   -17792.369957        0.0058\n",
            "BFGS:  181 21:55:15   -17792.369964        0.0052\n",
            "BFGS:  182 21:55:15   -17792.369976        0.0063\n",
            "BFGS:  183 21:55:15   -17792.369986        0.0074\n",
            "BFGS:  184 21:55:15   -17792.369999        0.0056\n",
            "BFGS:  185 21:55:15   -17792.370006        0.0041\n",
            "BFGS:  186 21:55:15   -17792.370009        0.0032\n",
            "BFGS:  187 21:55:15   -17792.370006        0.0025\n",
            "BFGS:  188 21:55:15   -17792.370011        0.0023\n",
            "BFGS:  189 21:55:15   -17792.370012        0.0022\n",
            "BFGS:  190 21:55:15   -17792.370008        0.0015\n",
            "BFGS:  191 21:55:16   -17792.370008        0.0011\n",
            "BFGS:  192 21:55:16   -17792.370010        0.0007\n",
            "BFGS:  193 21:55:16   -17792.370013        0.0006\n",
            "BFGS:  194 21:55:16   -17792.370012        0.0005\n",
            "BFGS:  195 21:55:16   -17792.370014        0.0004\n",
            "BFGS:  196 21:55:16   -17792.370011        0.0004\n",
            "BFGS:  197 21:55:16   -17792.370012        0.0004\n",
            "BFGS:  198 21:55:16   -17792.370010        0.0005\n",
            "BFGS:  199 21:55:16   -17792.370015        0.0003\n",
            "BFGS:  200 21:55:17   -17792.370011        0.0003\n",
            "BFGS:  201 21:55:17   -17792.370011        0.0002\n",
            "BFGS:  202 21:55:17   -17792.370012        0.0002\n",
            "BFGS:  203 21:55:17   -17792.370016        0.0002\n",
            "BFGS:  204 21:55:17   -17792.370012        0.0001\n",
            "BFGS:  205 21:55:17   -17792.370013        0.0001\n",
            "BFGS:  206 21:55:17   -17792.370010        0.0001\n",
            "BFGS:  207 21:55:17   -17792.370013        0.0001\n",
            "BFGS:  208 21:55:17   -17792.370014        0.0001\n",
            "BFGS:  209 21:55:18   -17792.370016        0.0001\n",
            "BFGS:  210 21:55:18   -17792.370014        0.0001\n",
            "Begin minimizing 30.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:55:18   -17792.213489        0.7333\n",
            "BFGS:    1 21:55:18   -17792.228509        0.6577\n",
            "BFGS:    2 21:55:18   -17792.239510        0.2489\n",
            "BFGS:    3 21:55:18   -17792.245865        0.2059\n",
            "BFGS:    4 21:55:18   -17792.249507        0.2676\n",
            "BFGS:    5 21:55:18   -17792.252253        0.1165\n",
            "BFGS:    6 21:55:18   -17792.254675        0.1289\n",
            "BFGS:    7 21:55:19   -17792.255865        0.0847\n",
            "BFGS:    8 21:55:19   -17792.256509        0.0555\n",
            "BFGS:    9 21:55:19   -17792.257088        0.0494\n",
            "BFGS:   10 21:55:19   -17792.257670        0.0681\n",
            "BFGS:   11 21:55:19   -17792.258183        0.0512\n",
            "BFGS:   12 21:55:19   -17792.258919        0.0588\n",
            "BFGS:   13 21:55:19   -17792.259745        0.0624\n",
            "BFGS:   14 21:55:19   -17792.260485        0.0685\n",
            "BFGS:   15 21:55:20   -17792.261090        0.0573\n",
            "BFGS:   16 21:55:20   -17792.261711        0.0484\n",
            "BFGS:   17 21:55:20   -17792.262515        0.0640\n",
            "BFGS:   18 21:55:20   -17792.263488        0.0983\n",
            "BFGS:   19 21:55:20   -17792.264477        0.0984\n",
            "BFGS:   20 21:55:20   -17792.265536        0.0788\n",
            "BFGS:   21 21:55:20   -17792.266674        0.0876\n",
            "BFGS:   22 21:55:20   -17792.267789        0.0808\n",
            "BFGS:   23 21:55:20   -17792.268745        0.0725\n",
            "BFGS:   24 21:55:20   -17792.269568        0.0572\n",
            "BFGS:   25 21:55:21   -17792.270376        0.0695\n",
            "BFGS:   26 21:55:21   -17792.271227        0.0607\n",
            "BFGS:   27 21:55:21   -17792.272135        0.0573\n",
            "BFGS:   28 21:55:21   -17792.273274        0.0690\n",
            "BFGS:   29 21:55:21   -17792.274768        0.0825\n",
            "BFGS:   30 21:55:21   -17792.276335        0.0836\n",
            "BFGS:   31 21:55:21   -17792.277576        0.0743\n",
            "BFGS:   32 21:55:21   -17792.278482        0.0657\n",
            "BFGS:   33 21:55:21   -17792.279377        0.0739\n",
            "BFGS:   34 21:55:22   -17792.280555        0.0923\n",
            "BFGS:   35 21:55:22   -17792.281860        0.0667\n",
            "BFGS:   36 21:55:22   -17792.282926        0.0647\n",
            "BFGS:   37 21:55:22   -17792.283749        0.0568\n",
            "BFGS:   38 21:55:22   -17792.284544        0.0629\n",
            "BFGS:   39 21:55:22   -17792.285554        0.0688\n",
            "BFGS:   40 21:55:22   -17792.286847        0.0890\n",
            "BFGS:   41 21:55:22   -17792.288330        0.0896\n",
            "BFGS:   42 21:55:23   -17792.289839        0.0681\n",
            "BFGS:   43 21:55:23   -17792.291324        0.0963\n",
            "BFGS:   44 21:55:23   -17792.292635        0.1128\n",
            "BFGS:   45 21:55:23   -17792.293958        0.0936\n",
            "BFGS:   46 21:55:23   -17792.295063        0.0596\n",
            "BFGS:   47 21:55:23   -17792.296055        0.0588\n",
            "BFGS:   48 21:55:23   -17792.296843        0.0572\n",
            "BFGS:   49 21:55:23   -17792.298094        0.0686\n",
            "BFGS:   50 21:55:23   -17792.299542        0.0787\n",
            "BFGS:   51 21:55:24   -17792.301182        0.0710\n",
            "BFGS:   52 21:55:24   -17792.302731        0.0720\n",
            "BFGS:   53 21:55:24   -17792.304235        0.0816\n",
            "BFGS:   54 21:55:24   -17792.305536        0.1149\n",
            "BFGS:   55 21:55:24   -17792.306985        0.1203\n",
            "BFGS:   56 21:55:24   -17792.308433        0.0724\n",
            "BFGS:   57 21:55:24   -17792.309633        0.0628\n",
            "BFGS:   58 21:55:24   -17792.310162        0.0626\n",
            "BFGS:   59 21:55:24   -17792.311028        0.0595\n",
            "BFGS:   60 21:55:24   -17792.311654        0.0475\n",
            "BFGS:   61 21:55:24   -17792.312366        0.0593\n",
            "BFGS:   62 21:55:24   -17792.312928        0.0625\n",
            "BFGS:   63 21:55:24   -17792.313550        0.0563\n",
            "BFGS:   64 21:55:24   -17792.314103        0.0440\n",
            "BFGS:   65 21:55:25   -17792.314868        0.0537\n",
            "BFGS:   66 21:55:25   -17792.315426        0.0622\n",
            "BFGS:   67 21:55:25   -17792.316150        0.0547\n",
            "BFGS:   68 21:55:25   -17792.316646        0.0423\n",
            "BFGS:   69 21:55:25   -17792.317017        0.0392\n",
            "BFGS:   70 21:55:25   -17792.317289        0.0358\n",
            "BFGS:   71 21:55:25   -17792.317543        0.0413\n",
            "BFGS:   72 21:55:25   -17792.317803        0.0354\n",
            "BFGS:   73 21:55:25   -17792.318079        0.0333\n",
            "BFGS:   74 21:55:25   -17792.318406        0.0362\n",
            "BFGS:   75 21:55:25   -17792.318753        0.0501\n",
            "BFGS:   76 21:55:25   -17792.319102        0.0405\n",
            "BFGS:   77 21:55:25   -17792.319477        0.0383\n",
            "BFGS:   78 21:55:25   -17792.319863        0.0384\n",
            "BFGS:   79 21:55:25   -17792.320131        0.0382\n",
            "BFGS:   80 21:55:25   -17792.320676        0.0572\n",
            "BFGS:   81 21:55:26   -17792.321235        0.0625\n",
            "BFGS:   82 21:55:26   -17792.321856        0.0567\n",
            "BFGS:   83 21:55:26   -17792.322334        0.0479\n",
            "BFGS:   84 21:55:26   -17792.322667        0.0350\n",
            "BFGS:   85 21:55:26   -17792.322871        0.0381\n",
            "BFGS:   86 21:55:26   -17792.323043        0.0277\n",
            "BFGS:   87 21:55:26   -17792.323216        0.0241\n",
            "BFGS:   88 21:55:26   -17792.323428        0.0229\n",
            "BFGS:   89 21:55:26   -17792.323550        0.0227\n",
            "BFGS:   90 21:55:26   -17792.323726        0.0240\n",
            "BFGS:   91 21:55:26   -17792.323836        0.0194\n",
            "BFGS:   92 21:55:26   -17792.323933        0.0198\n",
            "BFGS:   93 21:55:26   -17792.324034        0.0224\n",
            "BFGS:   94 21:55:26   -17792.324153        0.0272\n",
            "BFGS:   95 21:55:26   -17792.324289        0.0257\n",
            "BFGS:   96 21:55:26   -17792.324412        0.0196\n",
            "BFGS:   97 21:55:26   -17792.324518        0.0194\n",
            "BFGS:   98 21:55:26   -17792.324606        0.0193\n",
            "BFGS:   99 21:55:27   -17792.324704        0.0186\n",
            "BFGS:  100 21:55:27   -17792.324799        0.0193\n",
            "BFGS:  101 21:55:27   -17792.324892        0.0194\n",
            "BFGS:  102 21:55:27   -17792.324986        0.0231\n",
            "BFGS:  103 21:55:27   -17792.325107        0.0246\n",
            "BFGS:  104 21:55:27   -17792.325274        0.0236\n",
            "BFGS:  105 21:55:27   -17792.325476        0.0288\n",
            "BFGS:  106 21:55:27   -17792.325691        0.0312\n",
            "BFGS:  107 21:55:27   -17792.325916        0.0352\n",
            "BFGS:  108 21:55:27   -17792.326132        0.0350\n",
            "BFGS:  109 21:55:27   -17792.326362        0.0420\n",
            "BFGS:  110 21:55:27   -17792.326578        0.0339\n",
            "BFGS:  111 21:55:27   -17792.326830        0.0234\n",
            "BFGS:  112 21:55:27   -17792.326956        0.0233\n",
            "BFGS:  113 21:55:27   -17792.327157        0.0307\n",
            "BFGS:  114 21:55:27   -17792.327316        0.0344\n",
            "BFGS:  115 21:55:27   -17792.327518        0.0326\n",
            "BFGS:  116 21:55:27   -17792.327732        0.0323\n",
            "BFGS:  117 21:55:28   -17792.327947        0.0240\n",
            "BFGS:  118 21:55:28   -17792.328104        0.0210\n",
            "BFGS:  119 21:55:28   -17792.328202        0.0206\n",
            "BFGS:  120 21:55:28   -17792.328276        0.0162\n",
            "BFGS:  121 21:55:28   -17792.328346        0.0172\n",
            "BFGS:  122 21:55:28   -17792.328408        0.0172\n",
            "BFGS:  123 21:55:28   -17792.328455        0.0164\n",
            "BFGS:  124 21:55:28   -17792.328513        0.0174\n",
            "BFGS:  125 21:55:28   -17792.328584        0.0211\n",
            "BFGS:  126 21:55:28   -17792.328679        0.0208\n",
            "BFGS:  127 21:55:28   -17792.328790        0.0211\n",
            "BFGS:  128 21:55:28   -17792.328925        0.0257\n",
            "BFGS:  129 21:55:28   -17792.329110        0.0245\n",
            "BFGS:  130 21:55:28   -17792.329352        0.0305\n",
            "BFGS:  131 21:55:28   -17792.329609        0.0312\n",
            "BFGS:  132 21:55:28   -17792.329824        0.0286\n",
            "BFGS:  133 21:55:28   -17792.329983        0.0265\n",
            "BFGS:  134 21:55:29   -17792.330107        0.0222\n",
            "BFGS:  135 21:55:29   -17792.330205        0.0208\n",
            "BFGS:  136 21:55:29   -17792.330272        0.0156\n",
            "BFGS:  137 21:55:29   -17792.330300        0.0120\n",
            "BFGS:  138 21:55:29   -17792.330330        0.0110\n",
            "BFGS:  139 21:55:29   -17792.330354        0.0087\n",
            "BFGS:  140 21:55:29   -17792.330390        0.0103\n",
            "BFGS:  141 21:55:29   -17792.330427        0.0122\n",
            "BFGS:  142 21:55:29   -17792.330453        0.0125\n",
            "BFGS:  143 21:55:29   -17792.330476        0.0106\n",
            "BFGS:  144 21:55:29   -17792.330493        0.0098\n",
            "BFGS:  145 21:55:29   -17792.330513        0.0115\n",
            "BFGS:  146 21:55:29   -17792.330543        0.0131\n",
            "BFGS:  147 21:55:29   -17792.330575        0.0117\n",
            "BFGS:  148 21:55:29   -17792.330604        0.0106\n",
            "BFGS:  149 21:55:29   -17792.330626        0.0100\n",
            "BFGS:  150 21:55:29   -17792.330644        0.0086\n",
            "BFGS:  151 21:55:29   -17792.330663        0.0088\n",
            "BFGS:  152 21:55:30   -17792.330680        0.0092\n",
            "BFGS:  153 21:55:30   -17792.330702        0.0098\n",
            "BFGS:  154 21:55:30   -17792.330724        0.0085\n",
            "BFGS:  155 21:55:30   -17792.330741        0.0075\n",
            "BFGS:  156 21:55:30   -17792.330751        0.0067\n",
            "BFGS:  157 21:55:30   -17792.330760        0.0058\n",
            "BFGS:  158 21:55:30   -17792.330768        0.0049\n",
            "BFGS:  159 21:55:30   -17792.330770        0.0041\n",
            "BFGS:  160 21:55:30   -17792.330775        0.0034\n",
            "BFGS:  161 21:55:30   -17792.330778        0.0028\n",
            "BFGS:  162 21:55:30   -17792.330779        0.0024\n",
            "BFGS:  163 21:55:30   -17792.330781        0.0036\n",
            "BFGS:  164 21:55:30   -17792.330783        0.0041\n",
            "BFGS:  165 21:55:30   -17792.330783        0.0034\n",
            "BFGS:  166 21:55:30   -17792.330793        0.0022\n",
            "BFGS:  167 21:55:31   -17792.330791        0.0026\n",
            "BFGS:  168 21:55:31   -17792.330792        0.0032\n",
            "BFGS:  169 21:55:31   -17792.330794        0.0035\n",
            "BFGS:  170 21:55:31   -17792.330801        0.0048\n",
            "BFGS:  171 21:55:31   -17792.330805        0.0053\n",
            "BFGS:  172 21:55:31   -17792.330808        0.0052\n",
            "BFGS:  173 21:55:31   -17792.330814        0.0050\n",
            "BFGS:  174 21:55:31   -17792.330822        0.0045\n",
            "BFGS:  175 21:55:31   -17792.330822        0.0044\n",
            "BFGS:  176 21:55:31   -17792.330831        0.0054\n",
            "BFGS:  177 21:55:31   -17792.330839        0.0063\n",
            "BFGS:  178 21:55:31   -17792.330849        0.0068\n",
            "BFGS:  179 21:55:31   -17792.330864        0.0077\n",
            "BFGS:  180 21:55:31   -17792.330874        0.0069\n",
            "BFGS:  181 21:55:31   -17792.330886        0.0052\n",
            "BFGS:  182 21:55:31   -17792.330895        0.0056\n",
            "BFGS:  183 21:55:31   -17792.330902        0.0053\n",
            "BFGS:  184 21:55:32   -17792.330911        0.0070\n",
            "BFGS:  185 21:55:32   -17792.330918        0.0059\n",
            "BFGS:  186 21:55:32   -17792.330927        0.0027\n",
            "BFGS:  187 21:55:32   -17792.330922        0.0015\n",
            "BFGS:  188 21:55:32   -17792.330929        0.0013\n",
            "BFGS:  189 21:55:32   -17792.330926        0.0011\n",
            "BFGS:  190 21:55:32   -17792.330927        0.0012\n",
            "BFGS:  191 21:55:32   -17792.330927        0.0012\n",
            "BFGS:  192 21:55:32   -17792.330925        0.0008\n",
            "BFGS:  193 21:55:32   -17792.330927        0.0005\n",
            "BFGS:  194 21:55:32   -17792.330926        0.0005\n",
            "BFGS:  195 21:55:32   -17792.330928        0.0008\n",
            "BFGS:  196 21:55:32   -17792.330926        0.0009\n",
            "BFGS:  197 21:55:32   -17792.330929        0.0008\n",
            "BFGS:  198 21:55:32   -17792.330927        0.0006\n",
            "BFGS:  199 21:55:32   -17792.330926        0.0005\n",
            "BFGS:  200 21:55:33   -17792.330926        0.0004\n",
            "BFGS:  201 21:55:33   -17792.330928        0.0003\n",
            "BFGS:  202 21:55:33   -17792.330926        0.0003\n",
            "BFGS:  203 21:55:33   -17792.330927        0.0003\n",
            "BFGS:  204 21:55:33   -17792.330931        0.0002\n",
            "BFGS:  205 21:55:33   -17792.330926        0.0001\n",
            "Begin minimizing 40.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:55:33   -17792.147904        0.7678\n",
            "BFGS:    1 21:55:33   -17792.162547        0.7947\n",
            "BFGS:    2 21:55:33   -17792.175380        0.2442\n",
            "BFGS:    3 21:55:33   -17792.182107        0.2281\n",
            "BFGS:    4 21:55:33   -17792.186384        0.2937\n",
            "BFGS:    5 21:55:33   -17792.189515        0.1412\n",
            "BFGS:    6 21:55:33   -17792.192249        0.1387\n",
            "BFGS:    7 21:55:33   -17792.193539        0.1032\n",
            "BFGS:    8 21:55:33   -17792.194274        0.0571\n",
            "BFGS:    9 21:55:33   -17792.194896        0.0527\n",
            "BFGS:   10 21:55:33   -17792.195525        0.0697\n",
            "BFGS:   11 21:55:34   -17792.196082        0.0535\n",
            "BFGS:   12 21:55:34   -17792.196827        0.0565\n",
            "BFGS:   13 21:55:34   -17792.197657        0.0641\n",
            "BFGS:   14 21:55:34   -17792.198410        0.0696\n",
            "BFGS:   15 21:55:34   -17792.199006        0.0580\n",
            "BFGS:   16 21:55:34   -17792.199607        0.0482\n",
            "BFGS:   17 21:55:34   -17792.200392        0.0601\n",
            "BFGS:   18 21:55:34   -17792.201384        0.0933\n",
            "BFGS:   19 21:55:34   -17792.202430        0.0939\n",
            "BFGS:   20 21:55:34   -17792.203565        0.0787\n",
            "BFGS:   21 21:55:34   -17792.204808        0.0922\n",
            "BFGS:   22 21:55:34   -17792.206104        0.0810\n",
            "BFGS:   23 21:55:34   -17792.207303        0.0863\n",
            "BFGS:   24 21:55:34   -17792.208381        0.0575\n",
            "BFGS:   25 21:55:35   -17792.209450        0.0674\n",
            "BFGS:   26 21:55:35   -17792.210655        0.0731\n",
            "BFGS:   27 21:55:35   -17792.212017        0.0688\n",
            "BFGS:   28 21:55:35   -17792.213718        0.0852\n",
            "BFGS:   29 21:55:35   -17792.215945        0.0941\n",
            "BFGS:   30 21:55:35   -17792.218371        0.1011\n",
            "BFGS:   31 21:55:35   -17792.220396        0.0853\n",
            "BFGS:   32 21:55:35   -17792.221844        0.0807\n",
            "BFGS:   33 21:55:35   -17792.223060        0.0829\n",
            "BFGS:   34 21:55:35   -17792.224523        0.1044\n",
            "BFGS:   35 21:55:36   -17792.226062        0.0762\n",
            "BFGS:   36 21:55:36   -17792.227186        0.0682\n",
            "BFGS:   37 21:55:36   -17792.227947        0.0553\n",
            "BFGS:   38 21:55:36   -17792.228585        0.0625\n",
            "BFGS:   39 21:55:36   -17792.229349        0.0582\n",
            "BFGS:   40 21:55:36   -17792.230256        0.0666\n",
            "BFGS:   41 21:55:36   -17792.231275        0.0726\n",
            "BFGS:   42 21:55:36   -17792.232370        0.0714\n",
            "BFGS:   43 21:55:36   -17792.233569        0.0921\n",
            "BFGS:   44 21:55:36   -17792.234861        0.1090\n",
            "BFGS:   45 21:55:37   -17792.236293        0.0929\n",
            "BFGS:   46 21:55:37   -17792.237517        0.0686\n",
            "BFGS:   47 21:55:37   -17792.238302        0.0674\n",
            "BFGS:   48 21:55:37   -17792.239209        0.0599\n",
            "BFGS:   49 21:55:37   -17792.240194        0.0718\n",
            "BFGS:   50 21:55:37   -17792.241465        0.0712\n",
            "BFGS:   51 21:55:37   -17792.242881        0.0686\n",
            "BFGS:   52 21:55:37   -17792.244359        0.0685\n",
            "BFGS:   53 21:55:37   -17792.245830        0.0760\n",
            "BFGS:   54 21:55:38   -17792.247317        0.0848\n",
            "BFGS:   55 21:55:38   -17792.248111        0.1043\n",
            "BFGS:   56 21:55:38   -17792.249646        0.0715\n",
            "BFGS:   57 21:55:38   -17792.250568        0.0553\n",
            "BFGS:   58 21:55:38   -17792.251669        0.0720\n",
            "BFGS:   59 21:55:38   -17792.252391        0.0788\n",
            "BFGS:   60 21:55:38   -17792.253340        0.0531\n",
            "BFGS:   61 21:55:38   -17792.254108        0.0524\n",
            "BFGS:   62 21:55:39   -17792.254760        0.0478\n",
            "BFGS:   63 21:55:39   -17792.255410        0.0566\n",
            "BFGS:   64 21:55:39   -17792.256125        0.0624\n",
            "BFGS:   65 21:55:39   -17792.256772        0.0446\n",
            "BFGS:   66 21:55:39   -17792.257326        0.0592\n",
            "BFGS:   67 21:55:39   -17792.257848        0.0629\n",
            "BFGS:   68 21:55:39   -17792.258337        0.0501\n",
            "BFGS:   69 21:55:39   -17792.258766        0.0487\n",
            "BFGS:   70 21:55:40   -17792.259074        0.0342\n",
            "BFGS:   71 21:55:40   -17792.259392        0.0409\n",
            "BFGS:   72 21:55:40   -17792.259743        0.0466\n",
            "BFGS:   73 21:55:40   -17792.260112        0.0439\n",
            "BFGS:   74 21:55:40   -17792.260474        0.0467\n",
            "BFGS:   75 21:55:40   -17792.260852        0.0410\n",
            "BFGS:   76 21:55:40   -17792.261215        0.0384\n",
            "BFGS:   77 21:55:40   -17792.261553        0.0375\n",
            "BFGS:   78 21:55:40   -17792.261842        0.0305\n",
            "BFGS:   79 21:55:41   -17792.262133        0.0490\n",
            "BFGS:   80 21:55:41   -17792.262525        0.0527\n",
            "BFGS:   81 21:55:41   -17792.263117        0.0543\n",
            "BFGS:   82 21:55:41   -17792.263702        0.0349\n",
            "BFGS:   83 21:55:41   -17792.264057        0.0351\n",
            "BFGS:   84 21:55:41   -17792.264355        0.0389\n",
            "BFGS:   85 21:55:41   -17792.264653        0.0371\n",
            "BFGS:   86 21:55:42   -17792.264974        0.0319\n",
            "BFGS:   87 21:55:42   -17792.265245        0.0384\n",
            "BFGS:   88 21:55:42   -17792.265526        0.0437\n",
            "BFGS:   89 21:55:42   -17792.265842        0.0345\n",
            "BFGS:   90 21:55:42   -17792.266341        0.0479\n",
            "BFGS:   91 21:55:42   -17792.266571        0.0395\n",
            "BFGS:   92 21:55:42   -17792.266904        0.0320\n",
            "BFGS:   93 21:55:42   -17792.267211        0.0419\n",
            "BFGS:   94 21:55:42   -17792.267631        0.0424\n",
            "BFGS:   95 21:55:43   -17792.268017        0.0364\n",
            "BFGS:   96 21:55:43   -17792.268311        0.0372\n",
            "BFGS:   97 21:55:43   -17792.268509        0.0557\n",
            "BFGS:   98 21:55:43   -17792.268727        0.0315\n",
            "BFGS:   99 21:55:43   -17792.268923        0.0247\n",
            "BFGS:  100 21:55:43   -17792.269034        0.0261\n",
            "BFGS:  101 21:55:43   -17792.269095        0.0250\n",
            "BFGS:  102 21:55:43   -17792.269178        0.0242\n",
            "BFGS:  103 21:55:44   -17792.269292        0.0248\n",
            "BFGS:  104 21:55:44   -17792.269444        0.0264\n",
            "BFGS:  105 21:55:44   -17792.269595        0.0260\n",
            "BFGS:  106 21:55:44   -17792.269754        0.0269\n",
            "BFGS:  107 21:55:44   -17792.269931        0.0285\n",
            "BFGS:  108 21:55:44   -17792.270139        0.0319\n",
            "BFGS:  109 21:55:44   -17792.270361        0.0296\n",
            "BFGS:  110 21:55:44   -17792.270556        0.0276\n",
            "BFGS:  111 21:55:45   -17792.270700        0.0221\n",
            "BFGS:  112 21:55:45   -17792.270781        0.0210\n",
            "BFGS:  113 21:55:45   -17792.270862        0.0235\n",
            "BFGS:  114 21:55:45   -17792.270974        0.0219\n",
            "BFGS:  115 21:55:45   -17792.271105        0.0225\n",
            "BFGS:  116 21:55:45   -17792.271204        0.0156\n",
            "BFGS:  117 21:55:45   -17792.271281        0.0162\n",
            "BFGS:  118 21:55:45   -17792.271343        0.0156\n",
            "BFGS:  119 21:55:46   -17792.271408        0.0173\n",
            "BFGS:  120 21:55:46   -17792.271476        0.0153\n",
            "BFGS:  121 21:55:46   -17792.271532        0.0126\n",
            "BFGS:  122 21:55:46   -17792.271582        0.0138\n",
            "BFGS:  123 21:55:46   -17792.271627        0.0114\n",
            "BFGS:  124 21:55:46   -17792.271673        0.0126\n",
            "BFGS:  125 21:55:46   -17792.271726        0.0150\n",
            "BFGS:  126 21:55:46   -17792.271780        0.0159\n",
            "BFGS:  127 21:55:46   -17792.271847        0.0165\n",
            "BFGS:  128 21:55:47   -17792.271935        0.0177\n",
            "BFGS:  129 21:55:47   -17792.272051        0.0264\n",
            "BFGS:  130 21:55:47   -17792.272210        0.0328\n",
            "BFGS:  131 21:55:47   -17792.272407        0.0319\n",
            "BFGS:  132 21:55:47   -17792.272605        0.0270\n",
            "BFGS:  133 21:55:47   -17792.272785        0.0262\n",
            "BFGS:  134 21:55:47   -17792.272933        0.0253\n",
            "BFGS:  135 21:55:47   -17792.273065        0.0228\n",
            "BFGS:  136 21:55:47   -17792.273192        0.0236\n",
            "BFGS:  137 21:55:48   -17792.273323        0.0226\n",
            "BFGS:  138 21:55:48   -17792.273448        0.0258\n",
            "BFGS:  139 21:55:48   -17792.273586        0.0304\n",
            "BFGS:  140 21:55:48   -17792.273712        0.0261\n",
            "BFGS:  141 21:55:48   -17792.273797        0.0193\n",
            "BFGS:  142 21:55:48   -17792.273890        0.0219\n",
            "BFGS:  143 21:55:48   -17792.273997        0.0243\n",
            "BFGS:  144 21:55:48   -17792.274106        0.0290\n",
            "BFGS:  145 21:55:48   -17792.274211        0.0202\n",
            "BFGS:  146 21:55:49   -17792.274290        0.0191\n",
            "BFGS:  147 21:55:49   -17792.274352        0.0196\n",
            "BFGS:  148 21:55:49   -17792.274402        0.0152\n",
            "BFGS:  149 21:55:49   -17792.274441        0.0165\n",
            "BFGS:  150 21:55:49   -17792.274485        0.0185\n",
            "BFGS:  151 21:55:49   -17792.274533        0.0168\n",
            "BFGS:  152 21:55:49   -17792.274579        0.0125\n",
            "BFGS:  153 21:55:49   -17792.274612        0.0122\n",
            "BFGS:  154 21:55:50   -17792.274642        0.0106\n",
            "BFGS:  155 21:55:50   -17792.274678        0.0140\n",
            "BFGS:  156 21:55:50   -17792.274711        0.0143\n",
            "BFGS:  157 21:55:50   -17792.274749        0.0114\n",
            "BFGS:  158 21:55:50   -17792.274792        0.0107\n",
            "BFGS:  159 21:55:50   -17792.274829        0.0105\n",
            "BFGS:  160 21:55:50   -17792.274857        0.0096\n",
            "BFGS:  161 21:55:50   -17792.274886        0.0078\n",
            "BFGS:  162 21:55:50   -17792.274902        0.0072\n",
            "BFGS:  163 21:55:50   -17792.274916        0.0067\n",
            "BFGS:  164 21:55:51   -17792.274920        0.0053\n",
            "BFGS:  165 21:55:51   -17792.274928        0.0047\n",
            "BFGS:  166 21:55:51   -17792.274936        0.0040\n",
            "BFGS:  167 21:55:51   -17792.274939        0.0036\n",
            "BFGS:  168 21:55:51   -17792.274942        0.0027\n",
            "BFGS:  169 21:55:51   -17792.274941        0.0022\n",
            "BFGS:  170 21:55:51   -17792.274943        0.0019\n",
            "BFGS:  171 21:55:51   -17792.274943        0.0018\n",
            "BFGS:  172 21:55:51   -17792.274947        0.0014\n",
            "BFGS:  173 21:55:52   -17792.274951        0.0012\n",
            "BFGS:  174 21:55:52   -17792.274947        0.0014\n",
            "BFGS:  175 21:55:52   -17792.274949        0.0011\n",
            "BFGS:  176 21:55:52   -17792.274954        0.0009\n",
            "BFGS:  177 21:55:52   -17792.274945        0.0009\n",
            "BFGS:  178 21:55:52   -17792.274948        0.0007\n",
            "BFGS:  179 21:55:52   -17792.274949        0.0008\n",
            "BFGS:  180 21:55:52   -17792.274951        0.0008\n",
            "BFGS:  181 21:55:53   -17792.274947        0.0008\n",
            "BFGS:  182 21:55:53   -17792.274945        0.0008\n",
            "BFGS:  183 21:55:53   -17792.274949        0.0009\n",
            "BFGS:  184 21:55:53   -17792.274952        0.0012\n",
            "BFGS:  185 21:55:53   -17792.274949        0.0014\n",
            "BFGS:  186 21:55:53   -17792.274952        0.0012\n",
            "BFGS:  187 21:55:53   -17792.274952        0.0010\n",
            "BFGS:  188 21:55:53   -17792.274952        0.0012\n",
            "BFGS:  189 21:55:53   -17792.274951        0.0014\n",
            "BFGS:  190 21:55:54   -17792.274953        0.0020\n",
            "BFGS:  191 21:55:54   -17792.274949        0.0021\n",
            "BFGS:  192 21:55:54   -17792.274957        0.0020\n",
            "BFGS:  193 21:55:54   -17792.274954        0.0024\n",
            "BFGS:  194 21:55:54   -17792.274953        0.0020\n",
            "BFGS:  195 21:55:54   -17792.274954        0.0019\n",
            "BFGS:  196 21:55:54   -17792.274957        0.0021\n",
            "BFGS:  197 21:55:54   -17792.274956        0.0019\n",
            "BFGS:  198 21:55:54   -17792.274960        0.0026\n",
            "BFGS:  199 21:55:55   -17792.274960        0.0022\n",
            "BFGS:  200 21:55:55   -17792.274959        0.0014\n",
            "BFGS:  201 21:55:55   -17792.274960        0.0011\n",
            "BFGS:  202 21:55:55   -17792.274961        0.0009\n",
            "BFGS:  203 21:55:55   -17792.274962        0.0010\n",
            "BFGS:  204 21:55:55   -17792.274957        0.0008\n",
            "BFGS:  205 21:55:55   -17792.274961        0.0005\n",
            "BFGS:  206 21:55:55   -17792.274960        0.0003\n",
            "BFGS:  207 21:55:55   -17792.274962        0.0002\n",
            "BFGS:  208 21:55:56   -17792.274962        0.0001\n",
            "BFGS:  209 21:55:56   -17792.274960        0.0001\n",
            "BFGS:  210 21:55:56   -17792.274961        0.0001\n",
            "BFGS:  211 21:55:56   -17792.274966        0.0001\n",
            "Begin minimizing 50.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:55:56   -17792.071954        0.8562\n",
            "BFGS:    1 21:55:56   -17792.085812        0.9728\n",
            "BFGS:    2 21:55:56   -17792.101355        0.2598\n",
            "BFGS:    3 21:55:56   -17792.108390        0.2497\n",
            "BFGS:    4 21:55:56   -17792.113599        0.3335\n",
            "BFGS:    5 21:55:56   -17792.117277        0.1807\n",
            "BFGS:    6 21:55:57   -17792.120662        0.1529\n",
            "BFGS:    7 21:55:57   -17792.122331        0.1310\n",
            "BFGS:    8 21:55:57   -17792.123345        0.0649\n",
            "BFGS:    9 21:55:57   -17792.124185        0.0630\n",
            "BFGS:   10 21:55:57   -17792.125103        0.0868\n",
            "BFGS:   11 21:55:57   -17792.125950        0.0712\n",
            "BFGS:   12 21:55:57   -17792.126966        0.0635\n",
            "BFGS:   13 21:55:57   -17792.128073        0.0738\n",
            "BFGS:   14 21:55:58   -17792.129060        0.0792\n",
            "BFGS:   15 21:55:58   -17792.129805        0.0714\n",
            "BFGS:   16 21:55:58   -17792.130495        0.0500\n",
            "BFGS:   17 21:55:58   -17792.131377        0.0682\n",
            "BFGS:   18 21:55:58   -17792.132462        0.0948\n",
            "BFGS:   19 21:55:58   -17792.133609        0.0926\n",
            "BFGS:   20 21:55:58   -17792.134790        0.0737\n",
            "BFGS:   21 21:55:58   -17792.136035        0.0875\n",
            "BFGS:   22 21:55:58   -17792.137328        0.0810\n",
            "BFGS:   23 21:55:58   -17792.138539        0.0936\n",
            "BFGS:   24 21:55:58   -17792.139655        0.0632\n",
            "BFGS:   25 21:55:59   -17792.140811        0.0682\n",
            "BFGS:   26 21:55:59   -17792.142158        0.0791\n",
            "BFGS:   27 21:55:59   -17792.143727        0.0861\n",
            "BFGS:   28 21:55:59   -17792.145648        0.0885\n",
            "BFGS:   29 21:55:59   -17792.147958        0.0924\n",
            "BFGS:   30 21:55:59   -17792.150228        0.0988\n",
            "BFGS:   31 21:55:59   -17792.151961        0.0826\n",
            "BFGS:   32 21:55:59   -17792.153057        0.0759\n",
            "BFGS:   33 21:55:59   -17792.153997        0.0787\n",
            "BFGS:   34 21:56:00   -17792.155170        0.0996\n",
            "BFGS:   35 21:56:00   -17792.156338        0.0713\n",
            "BFGS:   36 21:56:00   -17792.157160        0.0612\n",
            "BFGS:   37 21:56:00   -17792.157679        0.0459\n",
            "BFGS:   38 21:56:00   -17792.158151        0.0628\n",
            "BFGS:   39 21:56:00   -17792.158765        0.0630\n",
            "BFGS:   40 21:56:00   -17792.159544        0.0647\n",
            "BFGS:   41 21:56:00   -17792.160410        0.0646\n",
            "BFGS:   42 21:56:00   -17792.161263        0.0617\n",
            "BFGS:   43 21:56:01   -17792.162100        0.0647\n",
            "BFGS:   44 21:56:01   -17792.162957        0.0729\n",
            "BFGS:   45 21:56:01   -17792.163819        0.0809\n",
            "BFGS:   46 21:56:01   -17792.164662        0.0694\n",
            "BFGS:   47 21:56:01   -17792.165456        0.0748\n",
            "BFGS:   48 21:56:01   -17792.166274        0.0690\n",
            "BFGS:   49 21:56:01   -17792.167215        0.0626\n",
            "BFGS:   50 21:56:01   -17792.168362        0.0701\n",
            "BFGS:   51 21:56:01   -17792.169676        0.0854\n",
            "BFGS:   52 21:56:02   -17792.171226        0.0911\n",
            "BFGS:   53 21:56:02   -17792.172896        0.0921\n",
            "BFGS:   54 21:56:02   -17792.175227        0.0989\n",
            "BFGS:   55 21:56:02   -17792.176947        0.0953\n",
            "BFGS:   56 21:56:02   -17792.178802        0.0848\n",
            "BFGS:   57 21:56:02   -17792.180372        0.0944\n",
            "BFGS:   58 21:56:02   -17792.181689        0.1113\n",
            "BFGS:   59 21:56:02   -17792.183676        0.1127\n",
            "BFGS:   60 21:56:02   -17792.185512        0.0730\n",
            "BFGS:   61 21:56:02   -17792.187174        0.0670\n",
            "BFGS:   62 21:56:03   -17792.188205        0.0731\n",
            "BFGS:   63 21:56:03   -17792.189621        0.0768\n",
            "BFGS:   64 21:56:03   -17792.190914        0.0894\n",
            "BFGS:   65 21:56:03   -17792.192098        0.0648\n",
            "BFGS:   66 21:56:03   -17792.192949        0.0589\n",
            "BFGS:   67 21:56:03   -17792.193649        0.0634\n",
            "BFGS:   68 21:56:03   -17792.194331        0.0780\n",
            "BFGS:   69 21:56:03   -17792.195000        0.0697\n",
            "BFGS:   70 21:56:03   -17792.195628        0.0551\n",
            "BFGS:   71 21:56:04   -17792.195994        0.0437\n",
            "BFGS:   72 21:56:04   -17792.196523        0.0501\n",
            "BFGS:   73 21:56:04   -17792.197027        0.0535\n",
            "BFGS:   74 21:56:04   -17792.197518        0.0550\n",
            "BFGS:   75 21:56:04   -17792.197933        0.0395\n",
            "BFGS:   76 21:56:04   -17792.198321        0.0491\n",
            "BFGS:   77 21:56:04   -17792.198716        0.0437\n",
            "BFGS:   78 21:56:04   -17792.199025        0.0591\n",
            "BFGS:   79 21:56:04   -17792.199450        0.0442\n",
            "BFGS:   80 21:56:05   -17792.199928        0.0330\n",
            "BFGS:   81 21:56:05   -17792.200272        0.0425\n",
            "BFGS:   82 21:56:05   -17792.200585        0.0344\n",
            "BFGS:   83 21:56:05   -17792.200771        0.0218\n",
            "BFGS:   84 21:56:05   -17792.200925        0.0216\n",
            "BFGS:   85 21:56:05   -17792.201090        0.0319\n",
            "BFGS:   86 21:56:05   -17792.201271        0.0338\n",
            "BFGS:   87 21:56:05   -17792.201482        0.0332\n",
            "BFGS:   88 21:56:06   -17792.201715        0.0306\n",
            "BFGS:   89 21:56:06   -17792.202088        0.0369\n",
            "BFGS:   90 21:56:06   -17792.202474        0.0462\n",
            "BFGS:   91 21:56:06   -17792.202886        0.0451\n",
            "BFGS:   92 21:56:06   -17792.203255        0.0465\n",
            "BFGS:   93 21:56:06   -17792.203593        0.0467\n",
            "BFGS:   94 21:56:06   -17792.203856        0.0699\n",
            "BFGS:   95 21:56:06   -17792.204389        0.0560\n",
            "BFGS:   96 21:56:07   -17792.204937        0.0351\n",
            "BFGS:   97 21:56:07   -17792.205318        0.0409\n",
            "BFGS:   98 21:56:07   -17792.205562        0.0338\n",
            "BFGS:   99 21:56:07   -17792.205767        0.0388\n",
            "BFGS:  100 21:56:07   -17792.205931        0.0198\n",
            "BFGS:  101 21:56:07   -17792.205996        0.0241\n",
            "BFGS:  102 21:56:07   -17792.206067        0.0206\n",
            "BFGS:  103 21:56:07   -17792.206131        0.0127\n",
            "BFGS:  104 21:56:08   -17792.206178        0.0134\n",
            "BFGS:  105 21:56:08   -17792.206223        0.0169\n",
            "BFGS:  106 21:56:08   -17792.206267        0.0157\n",
            "BFGS:  107 21:56:08   -17792.206318        0.0157\n",
            "BFGS:  108 21:56:08   -17792.206373        0.0174\n",
            "BFGS:  109 21:56:08   -17792.206438        0.0173\n",
            "BFGS:  110 21:56:08   -17792.206507        0.0234\n",
            "BFGS:  111 21:56:08   -17792.206571        0.0193\n",
            "BFGS:  112 21:56:09   -17792.206623        0.0155\n",
            "BFGS:  113 21:56:09   -17792.206682        0.0187\n",
            "BFGS:  114 21:56:09   -17792.206749        0.0243\n",
            "BFGS:  115 21:56:09   -17792.206854        0.0308\n",
            "BFGS:  116 21:56:09   -17792.206969        0.0259\n",
            "BFGS:  117 21:56:09   -17792.207099        0.0247\n",
            "BFGS:  118 21:56:09   -17792.207234        0.0301\n",
            "BFGS:  119 21:56:09   -17792.207399        0.0289\n",
            "BFGS:  120 21:56:10   -17792.207615        0.0396\n",
            "BFGS:  121 21:56:10   -17792.207869        0.0363\n",
            "BFGS:  122 21:56:10   -17792.208122        0.0350\n",
            "BFGS:  123 21:56:10   -17792.208359        0.0420\n",
            "BFGS:  124 21:56:10   -17792.208592        0.0342\n",
            "BFGS:  125 21:56:10   -17792.208783        0.0336\n",
            "BFGS:  126 21:56:10   -17792.208913        0.0227\n",
            "BFGS:  127 21:56:10   -17792.209002        0.0209\n",
            "BFGS:  128 21:56:10   -17792.209095        0.0197\n",
            "BFGS:  129 21:56:10   -17792.209196        0.0222\n",
            "BFGS:  130 21:56:10   -17792.209291        0.0184\n",
            "BFGS:  131 21:56:11   -17792.209373        0.0190\n",
            "BFGS:  132 21:56:11   -17792.209459        0.0206\n",
            "BFGS:  133 21:56:11   -17792.209559        0.0193\n",
            "BFGS:  134 21:56:11   -17792.209647        0.0167\n",
            "BFGS:  135 21:56:11   -17792.209697        0.0138\n",
            "BFGS:  136 21:56:11   -17792.209725        0.0135\n",
            "BFGS:  137 21:56:11   -17792.209771        0.0130\n",
            "BFGS:  138 21:56:11   -17792.209815        0.0151\n",
            "BFGS:  139 21:56:11   -17792.209868        0.0147\n",
            "BFGS:  140 21:56:11   -17792.209915        0.0158\n",
            "BFGS:  141 21:56:11   -17792.209976        0.0183\n",
            "BFGS:  142 21:56:11   -17792.210053        0.0163\n",
            "BFGS:  143 21:56:11   -17792.210137        0.0159\n",
            "BFGS:  144 21:56:11   -17792.210202        0.0150\n",
            "BFGS:  145 21:56:11   -17792.210249        0.0216\n",
            "BFGS:  146 21:56:11   -17792.210298        0.0220\n",
            "BFGS:  147 21:56:11   -17792.210341        0.0167\n",
            "BFGS:  148 21:56:11   -17792.210376        0.0091\n",
            "BFGS:  149 21:56:12   -17792.210396        0.0064\n",
            "BFGS:  150 21:56:12   -17792.210403        0.0052\n",
            "BFGS:  151 21:56:12   -17792.210407        0.0043\n",
            "BFGS:  152 21:56:12   -17792.210409        0.0046\n",
            "BFGS:  153 21:56:12   -17792.210420        0.0054\n",
            "BFGS:  154 21:56:12   -17792.210427        0.0053\n",
            "BFGS:  155 21:56:12   -17792.210430        0.0052\n",
            "BFGS:  156 21:56:12   -17792.210438        0.0041\n",
            "BFGS:  157 21:56:12   -17792.210441        0.0043\n",
            "BFGS:  158 21:56:12   -17792.210443        0.0040\n",
            "BFGS:  159 21:56:12   -17792.210449        0.0037\n",
            "BFGS:  160 21:56:12   -17792.210454        0.0042\n",
            "BFGS:  161 21:56:12   -17792.210458        0.0044\n",
            "BFGS:  162 21:56:12   -17792.210460        0.0035\n",
            "BFGS:  163 21:56:12   -17792.210466        0.0022\n",
            "BFGS:  164 21:56:13   -17792.210468        0.0024\n",
            "BFGS:  165 21:56:13   -17792.210465        0.0025\n",
            "BFGS:  166 21:56:13   -17792.210468        0.0035\n",
            "BFGS:  167 21:56:13   -17792.210473        0.0046\n",
            "BFGS:  168 21:56:13   -17792.210471        0.0034\n",
            "BFGS:  169 21:56:13   -17792.210476        0.0025\n",
            "BFGS:  170 21:56:13   -17792.210478        0.0023\n",
            "BFGS:  171 21:56:13   -17792.210475        0.0019\n",
            "BFGS:  172 21:56:13   -17792.210477        0.0025\n",
            "BFGS:  173 21:56:13   -17792.210479        0.0014\n",
            "BFGS:  174 21:56:13   -17792.210477        0.0011\n",
            "BFGS:  175 21:56:13   -17792.210476        0.0010\n",
            "BFGS:  176 21:56:13   -17792.210481        0.0011\n",
            "BFGS:  177 21:56:13   -17792.210477        0.0012\n",
            "BFGS:  178 21:56:13   -17792.210479        0.0013\n",
            "BFGS:  179 21:56:13   -17792.210478        0.0016\n",
            "BFGS:  180 21:56:13   -17792.210478        0.0016\n",
            "BFGS:  181 21:56:13   -17792.210482        0.0014\n",
            "BFGS:  182 21:56:14   -17792.210481        0.0011\n",
            "BFGS:  183 21:56:14   -17792.210482        0.0013\n",
            "BFGS:  184 21:56:14   -17792.210484        0.0012\n",
            "BFGS:  185 21:56:14   -17792.210485        0.0013\n",
            "BFGS:  186 21:56:14   -17792.210485        0.0016\n",
            "BFGS:  187 21:56:14   -17792.210484        0.0019\n",
            "BFGS:  188 21:56:14   -17792.210484        0.0022\n",
            "BFGS:  189 21:56:14   -17792.210485        0.0022\n",
            "BFGS:  190 21:56:14   -17792.210487        0.0023\n",
            "BFGS:  191 21:56:14   -17792.210492        0.0025\n",
            "BFGS:  192 21:56:14   -17792.210492        0.0029\n",
            "BFGS:  193 21:56:14   -17792.210492        0.0036\n",
            "BFGS:  194 21:56:14   -17792.210495        0.0032\n",
            "BFGS:  195 21:56:14   -17792.210500        0.0027\n",
            "BFGS:  196 21:56:14   -17792.210497        0.0024\n",
            "BFGS:  197 21:56:15   -17792.210500        0.0019\n",
            "BFGS:  198 21:56:15   -17792.210497        0.0016\n",
            "BFGS:  199 21:56:15   -17792.210498        0.0014\n",
            "BFGS:  200 21:56:15   -17792.210501        0.0009\n",
            "BFGS:  201 21:56:15   -17792.210503        0.0006\n",
            "BFGS:  202 21:56:15   -17792.210501        0.0005\n",
            "BFGS:  203 21:56:15   -17792.210501        0.0005\n",
            "BFGS:  204 21:56:15   -17792.210503        0.0005\n",
            "BFGS:  205 21:56:15   -17792.210501        0.0004\n",
            "BFGS:  206 21:56:15   -17792.210502        0.0002\n",
            "BFGS:  207 21:56:15   -17792.210505        0.0001\n",
            "BFGS:  208 21:56:15   -17792.210501        0.0001\n",
            "BFGS:  209 21:56:15   -17792.210503        0.0001\n",
            "Begin minimizing 60.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:56:15   -17792.023519        0.8612\n",
            "BFGS:    1 21:56:15   -17792.038710        1.0370\n",
            "BFGS:    2 21:56:15   -17792.056511        0.2486\n",
            "BFGS:    3 21:56:15   -17792.065425        0.2709\n",
            "BFGS:    4 21:56:16   -17792.071225        0.3713\n",
            "BFGS:    5 21:56:16   -17792.075272        0.2098\n",
            "BFGS:    6 21:56:16   -17792.078931        0.1632\n",
            "BFGS:    7 21:56:16   -17792.080712        0.1471\n",
            "BFGS:    8 21:56:16   -17792.081947        0.0734\n",
            "BFGS:    9 21:56:16   -17792.082986        0.0699\n",
            "BFGS:   10 21:56:16   -17792.084033        0.0980\n",
            "BFGS:   11 21:56:16   -17792.085095        0.0884\n",
            "BFGS:   12 21:56:16   -17792.086453        0.0823\n",
            "BFGS:   13 21:56:16   -17792.088122        0.0915\n",
            "BFGS:   14 21:56:16   -17792.089901        0.1298\n",
            "BFGS:   15 21:56:16   -17792.091525        0.1201\n",
            "BFGS:   16 21:56:16   -17792.093060        0.0809\n",
            "BFGS:   17 21:56:16   -17792.094756        0.0856\n",
            "BFGS:   18 21:56:16   -17792.096509        0.1323\n",
            "BFGS:   19 21:56:16   -17792.098101        0.1280\n",
            "BFGS:   20 21:56:17   -17792.099573        0.0849\n",
            "BFGS:   21 21:56:17   -17792.101056        0.0917\n",
            "BFGS:   22 21:56:17   -17792.102474        0.0910\n",
            "BFGS:   23 21:56:17   -17792.103602        0.0776\n",
            "BFGS:   24 21:56:17   -17792.104419        0.0515\n",
            "BFGS:   25 21:56:17   -17792.105085        0.0556\n",
            "BFGS:   26 21:56:17   -17792.105756        0.0554\n",
            "BFGS:   27 21:56:17   -17792.106525        0.0659\n",
            "BFGS:   28 21:56:17   -17792.107476        0.0639\n",
            "BFGS:   29 21:56:17   -17792.108602        0.0681\n",
            "BFGS:   30 21:56:17   -17792.109691        0.0564\n",
            "BFGS:   31 21:56:17   -17792.110526        0.0653\n",
            "BFGS:   32 21:56:17   -17792.111206        0.0607\n",
            "BFGS:   33 21:56:17   -17792.111942        0.0683\n",
            "BFGS:   34 21:56:17   -17792.112768        0.0774\n",
            "BFGS:   35 21:56:17   -17792.113505        0.0499\n",
            "BFGS:   36 21:56:17   -17792.113996        0.0420\n",
            "BFGS:   37 21:56:18   -17792.114331        0.0432\n",
            "BFGS:   38 21:56:18   -17792.114650        0.0429\n",
            "BFGS:   39 21:56:18   -17792.115034        0.0417\n",
            "BFGS:   40 21:56:18   -17792.115420        0.0371\n",
            "BFGS:   41 21:56:18   -17792.115821        0.0471\n",
            "BFGS:   42 21:56:18   -17792.116258        0.0498\n",
            "BFGS:   43 21:56:18   -17792.116786        0.0646\n",
            "BFGS:   44 21:56:18   -17792.117392        0.0682\n",
            "BFGS:   45 21:56:18   -17792.118036        0.0578\n",
            "BFGS:   46 21:56:18   -17792.118712        0.0511\n",
            "BFGS:   47 21:56:18   -17792.119394        0.0576\n",
            "BFGS:   48 21:56:18   -17792.120038        0.0534\n",
            "BFGS:   49 21:56:18   -17792.120602        0.0543\n",
            "BFGS:   50 21:56:18   -17792.121105        0.0588\n",
            "BFGS:   51 21:56:18   -17792.121677        0.0601\n",
            "BFGS:   52 21:56:19   -17792.122441        0.0597\n",
            "BFGS:   53 21:56:19   -17792.123558        0.0640\n",
            "BFGS:   54 21:56:19   -17792.125028        0.0708\n",
            "BFGS:   55 21:56:19   -17792.126612        0.0843\n",
            "BFGS:   56 21:56:19   -17792.128057        0.0776\n",
            "BFGS:   57 21:56:19   -17792.129309        0.0661\n",
            "BFGS:   58 21:56:19   -17792.130438        0.0627\n",
            "BFGS:   59 21:56:19   -17792.131399        0.0860\n",
            "BFGS:   60 21:56:19   -17792.132248        0.0770\n",
            "BFGS:   61 21:56:19   -17792.133102        0.0759\n",
            "BFGS:   62 21:56:19   -17792.134326        0.0657\n",
            "BFGS:   63 21:56:19   -17792.134996        0.0543\n",
            "BFGS:   64 21:56:19   -17792.135917        0.0534\n",
            "BFGS:   65 21:56:19   -17792.136492        0.0552\n",
            "BFGS:   66 21:56:19   -17792.137132        0.0615\n",
            "BFGS:   67 21:56:19   -17792.137814        0.0577\n",
            "BFGS:   68 21:56:19   -17792.138369        0.0576\n",
            "BFGS:   69 21:56:19   -17792.138793        0.0329\n",
            "BFGS:   70 21:56:20   -17792.139032        0.0269\n",
            "BFGS:   71 21:56:20   -17792.139276        0.0287\n",
            "BFGS:   72 21:56:20   -17792.139495        0.0322\n",
            "BFGS:   73 21:56:20   -17792.139678        0.0247\n",
            "BFGS:   74 21:56:20   -17792.139796        0.0219\n",
            "BFGS:   75 21:56:20   -17792.139896        0.0201\n",
            "BFGS:   76 21:56:20   -17792.139990        0.0229\n",
            "BFGS:   77 21:56:20   -17792.140101        0.0286\n",
            "BFGS:   78 21:56:20   -17792.140214        0.0205\n",
            "BFGS:   79 21:56:20   -17792.140305        0.0175\n",
            "BFGS:   80 21:56:20   -17792.140371        0.0162\n",
            "BFGS:   81 21:56:20   -17792.140424        0.0136\n",
            "BFGS:   82 21:56:20   -17792.140467        0.0135\n",
            "BFGS:   83 21:56:20   -17792.140506        0.0136\n",
            "BFGS:   84 21:56:20   -17792.140555        0.0159\n",
            "BFGS:   85 21:56:21   -17792.140615        0.0162\n",
            "BFGS:   86 21:56:21   -17792.140675        0.0161\n",
            "BFGS:   87 21:56:21   -17792.140741        0.0165\n",
            "BFGS:   88 21:56:21   -17792.140818        0.0181\n",
            "BFGS:   89 21:56:21   -17792.140915        0.0209\n",
            "BFGS:   90 21:56:21   -17792.141043        0.0212\n",
            "BFGS:   91 21:56:21   -17792.141209        0.0222\n",
            "BFGS:   92 21:56:21   -17792.141424        0.0299\n",
            "BFGS:   93 21:56:21   -17792.141729        0.0375\n",
            "BFGS:   94 21:56:21   -17792.142023        0.0467\n",
            "BFGS:   95 21:56:22   -17792.142532        0.0444\n",
            "BFGS:   96 21:56:22   -17792.143212        0.0564\n",
            "BFGS:   97 21:56:22   -17792.144234        0.0659\n",
            "BFGS:   98 21:56:22   -17792.145209        0.0915\n",
            "BFGS:   99 21:56:22   -17792.146355        0.1290\n",
            "BFGS:  100 21:56:22   -17792.142359        0.2165\n",
            "BFGS:  101 21:56:22   -17792.148260        0.0668\n",
            "BFGS:  102 21:56:22   -17792.148771        0.0445\n",
            "BFGS:  103 21:56:22   -17792.149586        0.0625\n",
            "BFGS:  104 21:56:23   -17792.150004        0.0553\n",
            "BFGS:  105 21:56:23   -17792.150581        0.0448\n",
            "BFGS:  106 21:56:23   -17792.151029        0.0532\n",
            "BFGS:  107 21:56:23   -17792.151260        0.0352\n",
            "BFGS:  108 21:56:23   -17792.151451        0.0296\n",
            "BFGS:  109 21:56:23   -17792.151624        0.0159\n",
            "BFGS:  110 21:56:23   -17792.151696        0.0198\n",
            "BFGS:  111 21:56:23   -17792.151784        0.0259\n",
            "BFGS:  112 21:56:23   -17792.151895        0.0210\n",
            "BFGS:  113 21:56:24   -17792.152009        0.0223\n",
            "BFGS:  114 21:56:24   -17792.152111        0.0246\n",
            "BFGS:  115 21:56:24   -17792.152207        0.0209\n",
            "BFGS:  116 21:56:24   -17792.152306        0.0254\n",
            "BFGS:  117 21:56:24   -17792.152419        0.0233\n",
            "BFGS:  118 21:56:24   -17792.152544        0.0248\n",
            "BFGS:  119 21:56:24   -17792.152687        0.0243\n",
            "BFGS:  120 21:56:24   -17792.152817        0.0235\n",
            "BFGS:  121 21:56:25   -17792.152942        0.0211\n",
            "BFGS:  122 21:56:25   -17792.153038        0.0192\n",
            "BFGS:  123 21:56:25   -17792.153118        0.0202\n",
            "BFGS:  124 21:56:25   -17792.153191        0.0182\n",
            "BFGS:  125 21:56:25   -17792.153255        0.0155\n",
            "BFGS:  126 21:56:25   -17792.153304        0.0142\n",
            "BFGS:  127 21:56:25   -17792.153337        0.0129\n",
            "BFGS:  128 21:56:25   -17792.153374        0.0132\n",
            "BFGS:  129 21:56:25   -17792.153406        0.0115\n",
            "BFGS:  130 21:56:26   -17792.153438        0.0071\n",
            "BFGS:  131 21:56:26   -17792.153451        0.0060\n",
            "BFGS:  132 21:56:26   -17792.153456        0.0054\n",
            "BFGS:  133 21:56:26   -17792.153464        0.0049\n",
            "BFGS:  134 21:56:26   -17792.153471        0.0052\n",
            "BFGS:  135 21:56:26   -17792.153477        0.0051\n",
            "BFGS:  136 21:56:26   -17792.153482        0.0039\n",
            "BFGS:  137 21:56:26   -17792.153484        0.0039\n",
            "BFGS:  138 21:56:26   -17792.153485        0.0032\n",
            "BFGS:  139 21:56:27   -17792.153485        0.0029\n",
            "BFGS:  140 21:56:27   -17792.153491        0.0030\n",
            "BFGS:  141 21:56:27   -17792.153496        0.0030\n",
            "BFGS:  142 21:56:27   -17792.153497        0.0033\n",
            "BFGS:  143 21:56:27   -17792.153499        0.0027\n",
            "BFGS:  144 21:56:27   -17792.153501        0.0019\n",
            "BFGS:  145 21:56:27   -17792.153505        0.0018\n",
            "BFGS:  146 21:56:27   -17792.153502        0.0020\n",
            "BFGS:  147 21:56:28   -17792.153501        0.0025\n",
            "BFGS:  148 21:56:28   -17792.153505        0.0021\n",
            "BFGS:  149 21:56:28   -17792.153507        0.0024\n",
            "BFGS:  150 21:56:28   -17792.153512        0.0020\n",
            "BFGS:  151 21:56:28   -17792.153511        0.0023\n",
            "BFGS:  152 21:56:28   -17792.153512        0.0028\n",
            "BFGS:  153 21:56:28   -17792.153515        0.0024\n",
            "BFGS:  154 21:56:28   -17792.153516        0.0021\n",
            "BFGS:  155 21:56:29   -17792.153513        0.0018\n",
            "BFGS:  156 21:56:29   -17792.153519        0.0023\n",
            "BFGS:  157 21:56:29   -17792.153520        0.0021\n",
            "BFGS:  158 21:56:29   -17792.153516        0.0016\n",
            "BFGS:  159 21:56:29   -17792.153516        0.0015\n",
            "BFGS:  160 21:56:29   -17792.153521        0.0016\n",
            "BFGS:  161 21:56:29   -17792.153522        0.0020\n",
            "BFGS:  162 21:56:29   -17792.153522        0.0022\n",
            "BFGS:  163 21:56:29   -17792.153524        0.0028\n",
            "BFGS:  164 21:56:30   -17792.153522        0.0028\n",
            "BFGS:  165 21:56:30   -17792.153525        0.0023\n",
            "BFGS:  166 21:56:30   -17792.153527        0.0035\n",
            "BFGS:  167 21:56:30   -17792.153532        0.0044\n",
            "BFGS:  168 21:56:30   -17792.153541        0.0043\n",
            "BFGS:  169 21:56:30   -17792.153539        0.0038\n",
            "BFGS:  170 21:56:30   -17792.153545        0.0043\n",
            "BFGS:  171 21:56:30   -17792.153549        0.0045\n",
            "BFGS:  172 21:56:30   -17792.153557        0.0047\n",
            "BFGS:  173 21:56:31   -17792.153563        0.0046\n",
            "BFGS:  174 21:56:31   -17792.153565        0.0042\n",
            "BFGS:  175 21:56:31   -17792.153565        0.0032\n",
            "BFGS:  176 21:56:31   -17792.153571        0.0020\n",
            "BFGS:  177 21:56:31   -17792.153573        0.0020\n",
            "BFGS:  178 21:56:31   -17792.153571        0.0016\n",
            "BFGS:  179 21:56:31   -17792.153575        0.0017\n",
            "BFGS:  180 21:56:31   -17792.153577        0.0017\n",
            "BFGS:  181 21:56:32   -17792.153575        0.0014\n",
            "BFGS:  182 21:56:32   -17792.153574        0.0012\n",
            "BFGS:  183 21:56:32   -17792.153576        0.0012\n",
            "BFGS:  184 21:56:32   -17792.153579        0.0010\n",
            "BFGS:  185 21:56:32   -17792.153576        0.0009\n",
            "BFGS:  186 21:56:32   -17792.153576        0.0006\n",
            "BFGS:  187 21:56:32   -17792.153577        0.0005\n",
            "BFGS:  188 21:56:32   -17792.153573        0.0005\n",
            "BFGS:  189 21:56:32   -17792.153574        0.0005\n",
            "BFGS:  190 21:56:33   -17792.153578        0.0004\n",
            "BFGS:  191 21:56:33   -17792.153578        0.0002\n",
            "BFGS:  192 21:56:33   -17792.153575        0.0001\n",
            "BFGS:  193 21:56:33   -17792.153575        0.0001\n",
            "BFGS:  194 21:56:33   -17792.153576        0.0002\n",
            "BFGS:  195 21:56:33   -17792.153576        0.0002\n",
            "BFGS:  196 21:56:33   -17792.153574        0.0002\n",
            "BFGS:  197 21:56:33   -17792.153579        0.0003\n",
            "BFGS:  198 21:56:34   -17792.153578        0.0001\n",
            "BFGS:  199 21:56:34   -17792.153575        0.0001\n",
            "BFGS:  200 21:56:34   -17792.153575        0.0001\n",
            "BFGS:  201 21:56:34   -17792.153576        0.0001\n",
            "BFGS:  202 21:56:34   -17792.153575        0.0002\n",
            "BFGS:  203 21:56:34   -17792.153575        0.0002\n",
            "BFGS:  204 21:56:34   -17792.153577        0.0001\n",
            "BFGS:  205 21:56:34   -17792.153575        0.0001\n",
            "BFGS:  206 21:56:35   -17792.153573        0.0001\n",
            "BFGS:  207 21:56:35   -17792.153577        0.0001\n",
            "BFGS:  208 21:56:35   -17792.153575        0.0001\n",
            "BFGS:  209 21:56:35   -17792.153574        0.0002\n",
            "BFGS:  210 21:56:35   -17792.153575        0.0002\n",
            "BFGS:  211 21:56:35   -17792.153574        0.0001\n",
            "BFGS:  212 21:56:35   -17792.153575        0.0001\n",
            "Begin minimizing 70.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:56:35   -17791.968082        0.9733\n",
            "BFGS:    1 21:56:35   -17791.982745        1.1678\n",
            "BFGS:    2 21:56:35   -17792.003569        0.2730\n",
            "BFGS:    3 21:56:36   -17792.012811        0.2843\n",
            "BFGS:    4 21:56:36   -17792.019783        0.4214\n",
            "BFGS:    5 21:56:36   -17792.024719        0.2506\n",
            "BFGS:    6 21:56:36   -17792.029594        0.1727\n",
            "BFGS:    7 21:56:36   -17792.032097        0.1827\n",
            "BFGS:    8 21:56:36   -17792.033864        0.0930\n",
            "BFGS:    9 21:56:36   -17792.035403        0.0834\n",
            "BFGS:   10 21:56:36   -17792.037114        0.1356\n",
            "BFGS:   11 21:56:36   -17792.038943        0.1335\n",
            "BFGS:   12 21:56:37   -17792.041157        0.1168\n",
            "BFGS:   13 21:56:37   -17792.043701        0.1193\n",
            "BFGS:   14 21:56:37   -17792.046168        0.1479\n",
            "BFGS:   15 21:56:37   -17792.048132        0.1394\n",
            "BFGS:   16 21:56:37   -17792.049724        0.0861\n",
            "BFGS:   17 21:56:37   -17792.051286        0.0746\n",
            "BFGS:   18 21:56:37   -17792.052779        0.1161\n",
            "BFGS:   19 21:56:37   -17792.054007        0.1065\n",
            "BFGS:   20 21:56:37   -17792.055011        0.0619\n",
            "BFGS:   21 21:56:38   -17792.055927        0.0792\n",
            "BFGS:   22 21:56:38   -17792.056773        0.0775\n",
            "BFGS:   23 21:56:38   -17792.057486        0.0572\n",
            "BFGS:   24 21:56:38   -17792.058081        0.0432\n",
            "BFGS:   25 21:56:38   -17792.058669        0.0533\n",
            "BFGS:   26 21:56:38   -17792.059326        0.0596\n",
            "BFGS:   27 21:56:38   -17792.060133        0.0647\n",
            "BFGS:   28 21:56:38   -17792.061110        0.0601\n",
            "BFGS:   29 21:56:39   -17792.062201        0.0705\n",
            "BFGS:   30 21:56:39   -17792.063171        0.0650\n",
            "BFGS:   31 21:56:39   -17792.063889        0.0709\n",
            "BFGS:   32 21:56:39   -17792.064481        0.0537\n",
            "BFGS:   33 21:56:39   -17792.065147        0.0741\n",
            "BFGS:   34 21:56:39   -17792.065984        0.0801\n",
            "BFGS:   35 21:56:39   -17792.066710        0.0588\n",
            "BFGS:   36 21:56:39   -17792.067171        0.0477\n",
            "BFGS:   37 21:56:40   -17792.067476        0.0463\n",
            "BFGS:   38 21:56:40   -17792.067772        0.0505\n",
            "BFGS:   39 21:56:40   -17792.068141        0.0445\n",
            "BFGS:   40 21:56:40   -17792.068559        0.0364\n",
            "BFGS:   41 21:56:40   -17792.069012        0.0431\n",
            "BFGS:   42 21:56:40   -17792.069511        0.0516\n",
            "BFGS:   43 21:56:40   -17792.070084        0.0678\n",
            "BFGS:   44 21:56:40   -17792.070756        0.0721\n",
            "BFGS:   45 21:56:40   -17792.071508        0.0689\n",
            "BFGS:   46 21:56:40   -17792.072321        0.0545\n",
            "BFGS:   47 21:56:40   -17792.073161        0.0611\n",
            "BFGS:   48 21:56:41   -17792.073917        0.0587\n",
            "BFGS:   49 21:56:41   -17792.074576        0.0577\n",
            "BFGS:   50 21:56:41   -17792.075211        0.0635\n",
            "BFGS:   51 21:56:41   -17792.076001        0.0723\n",
            "BFGS:   52 21:56:41   -17792.077139        0.0796\n",
            "BFGS:   53 21:56:41   -17792.078714        0.0754\n",
            "BFGS:   54 21:56:41   -17792.080467        0.0770\n",
            "BFGS:   55 21:56:41   -17792.082006        0.0757\n",
            "BFGS:   56 21:56:42   -17792.083168        0.0632\n",
            "BFGS:   57 21:56:42   -17792.084138        0.0686\n",
            "BFGS:   58 21:56:42   -17792.085084        0.0575\n",
            "BFGS:   59 21:56:42   -17792.085803        0.0659\n",
            "BFGS:   60 21:56:42   -17792.086475        0.0716\n",
            "BFGS:   61 21:56:42   -17792.087020        0.0553\n",
            "BFGS:   62 21:56:42   -17792.087776        0.0573\n",
            "BFGS:   63 21:56:42   -17792.088277        0.0552\n",
            "BFGS:   64 21:56:42   -17792.088954        0.0472\n",
            "BFGS:   65 21:56:42   -17792.089413        0.0512\n",
            "BFGS:   66 21:56:43   -17792.089882        0.0536\n",
            "BFGS:   67 21:56:43   -17792.090387        0.0463\n",
            "BFGS:   68 21:56:43   -17792.090840        0.0445\n",
            "BFGS:   69 21:56:43   -17792.091176        0.0421\n",
            "BFGS:   70 21:56:43   -17792.091467        0.0336\n",
            "BFGS:   71 21:56:43   -17792.091784        0.0315\n",
            "BFGS:   72 21:56:43   -17792.092068        0.0383\n",
            "BFGS:   73 21:56:43   -17792.092388        0.0380\n",
            "BFGS:   74 21:56:43   -17792.092667        0.0343\n",
            "BFGS:   75 21:56:43   -17792.092944        0.0315\n",
            "BFGS:   76 21:56:43   -17792.093272        0.0384\n",
            "BFGS:   77 21:56:43   -17792.093679        0.0465\n",
            "BFGS:   78 21:56:43   -17792.094082        0.0387\n",
            "BFGS:   79 21:56:44   -17792.094367        0.0312\n",
            "BFGS:   80 21:56:44   -17792.094524        0.0262\n",
            "BFGS:   81 21:56:44   -17792.094629        0.0228\n",
            "BFGS:   82 21:56:44   -17792.094748        0.0232\n",
            "BFGS:   83 21:56:44   -17792.094897        0.0296\n",
            "BFGS:   84 21:56:44   -17792.095098        0.0322\n",
            "BFGS:   85 21:56:44   -17792.095325        0.0298\n",
            "BFGS:   86 21:56:44   -17792.095518        0.0266\n",
            "BFGS:   87 21:56:44   -17792.095667        0.0226\n",
            "BFGS:   88 21:56:44   -17792.095783        0.0263\n",
            "BFGS:   89 21:56:45   -17792.095922        0.0259\n",
            "BFGS:   90 21:56:45   -17792.096091        0.0264\n",
            "BFGS:   91 21:56:45   -17792.096347        0.0317\n",
            "BFGS:   92 21:56:45   -17792.096471        0.0284\n",
            "BFGS:   93 21:56:45   -17792.096632        0.0224\n",
            "BFGS:   94 21:56:45   -17792.096742        0.0200\n",
            "BFGS:   95 21:56:45   -17792.096795        0.0226\n",
            "BFGS:   96 21:56:45   -17792.096891        0.0228\n",
            "BFGS:   97 21:56:45   -17792.096990        0.0220\n",
            "BFGS:   98 21:56:46   -17792.097147        0.0223\n",
            "BFGS:   99 21:56:46   -17792.097245        0.0195\n",
            "BFGS:  100 21:56:46   -17792.097335        0.0179\n",
            "BFGS:  101 21:56:46   -17792.097409        0.0196\n",
            "BFGS:  102 21:56:46   -17792.097505        0.0221\n",
            "BFGS:  103 21:56:46   -17792.097627        0.0199\n",
            "BFGS:  104 21:56:46   -17792.097796        0.0298\n",
            "BFGS:  105 21:56:46   -17792.097994        0.0300\n",
            "BFGS:  106 21:56:47   -17792.098171        0.0325\n",
            "BFGS:  107 21:56:47   -17792.098355        0.0253\n",
            "BFGS:  108 21:56:47   -17792.098497        0.0197\n",
            "BFGS:  109 21:56:47   -17792.098615        0.0246\n",
            "BFGS:  110 21:56:47   -17792.098748        0.0268\n",
            "BFGS:  111 21:56:47   -17792.098904        0.0303\n",
            "BFGS:  112 21:56:47   -17792.099051        0.0235\n",
            "BFGS:  113 21:56:47   -17792.099187        0.0251\n",
            "BFGS:  114 21:56:48   -17792.099312        0.0297\n",
            "BFGS:  115 21:56:48   -17792.099425        0.0240\n",
            "BFGS:  116 21:56:48   -17792.099542        0.0317\n",
            "BFGS:  117 21:56:48   -17792.099674        0.0234\n",
            "BFGS:  118 21:56:48   -17792.099855        0.0262\n",
            "BFGS:  119 21:56:48   -17792.100012        0.0326\n",
            "BFGS:  120 21:56:48   -17792.100307        0.0387\n",
            "BFGS:  121 21:56:48   -17792.100602        0.0402\n",
            "BFGS:  122 21:56:49   -17792.100884        0.0352\n",
            "BFGS:  123 21:56:49   -17792.101125        0.0449\n",
            "BFGS:  124 21:56:49   -17792.101417        0.0636\n",
            "BFGS:  125 21:56:49   -17792.101777        0.0619\n",
            "BFGS:  126 21:56:49   -17792.102214        0.0566\n",
            "BFGS:  127 21:56:49   -17792.102714        0.0388\n",
            "BFGS:  128 21:56:49   -17792.103339        0.0576\n",
            "BFGS:  129 21:56:49   -17792.103676        0.0458\n",
            "BFGS:  130 21:56:49   -17792.104235        0.0425\n",
            "BFGS:  131 21:56:50   -17792.104611        0.0374\n",
            "BFGS:  132 21:56:50   -17792.104902        0.0392\n",
            "BFGS:  133 21:56:50   -17792.105099        0.0365\n",
            "BFGS:  134 21:56:50   -17792.105209        0.0258\n",
            "BFGS:  135 21:56:50   -17792.105273        0.0230\n",
            "BFGS:  136 21:56:50   -17792.105317        0.0149\n",
            "BFGS:  137 21:56:50   -17792.105374        0.0151\n",
            "BFGS:  138 21:56:50   -17792.105445        0.0164\n",
            "BFGS:  139 21:56:51   -17792.105507        0.0181\n",
            "BFGS:  140 21:56:51   -17792.105558        0.0133\n",
            "BFGS:  141 21:56:51   -17792.105596        0.0147\n",
            "BFGS:  142 21:56:51   -17792.105631        0.0131\n",
            "BFGS:  143 21:56:51   -17792.105674        0.0119\n",
            "BFGS:  144 21:56:51   -17792.105712        0.0107\n",
            "BFGS:  145 21:56:51   -17792.105734        0.0103\n",
            "BFGS:  146 21:56:51   -17792.105761        0.0129\n",
            "BFGS:  147 21:56:51   -17792.105787        0.0126\n",
            "BFGS:  148 21:56:51   -17792.105812        0.0132\n",
            "BFGS:  149 21:56:52   -17792.105836        0.0100\n",
            "BFGS:  150 21:56:52   -17792.105857        0.0093\n",
            "BFGS:  151 21:56:52   -17792.105871        0.0103\n",
            "BFGS:  152 21:56:52   -17792.105890        0.0092\n",
            "BFGS:  153 21:56:52   -17792.105915        0.0084\n",
            "BFGS:  154 21:56:52   -17792.105935        0.0114\n",
            "BFGS:  155 21:56:52   -17792.105955        0.0130\n",
            "BFGS:  156 21:56:52   -17792.105973        0.0114\n",
            "BFGS:  157 21:56:52   -17792.105993        0.0082\n",
            "BFGS:  158 21:56:53   -17792.106007        0.0071\n",
            "BFGS:  159 21:56:53   -17792.106019        0.0076\n",
            "BFGS:  160 21:56:53   -17792.106029        0.0065\n",
            "BFGS:  161 21:56:53   -17792.106030        0.0039\n",
            "BFGS:  162 21:56:53   -17792.106038        0.0028\n",
            "BFGS:  163 21:56:53   -17792.106038        0.0020\n",
            "BFGS:  164 21:56:53   -17792.106036        0.0027\n",
            "BFGS:  165 21:56:53   -17792.106034        0.0026\n",
            "BFGS:  166 21:56:54   -17792.106040        0.0023\n",
            "BFGS:  167 21:56:54   -17792.106041        0.0022\n",
            "BFGS:  168 21:56:54   -17792.106044        0.0020\n",
            "BFGS:  169 21:56:54   -17792.106043        0.0020\n",
            "BFGS:  170 21:56:54   -17792.106043        0.0039\n",
            "BFGS:  171 21:56:54   -17792.106045        0.0057\n",
            "BFGS:  172 21:56:54   -17792.106051        0.0057\n",
            "BFGS:  173 21:56:54   -17792.106054        0.0035\n",
            "BFGS:  174 21:56:54   -17792.106058        0.0038\n",
            "BFGS:  175 21:56:54   -17792.106060        0.0046\n",
            "BFGS:  176 21:56:55   -17792.106066        0.0061\n",
            "BFGS:  177 21:56:55   -17792.106067        0.0075\n",
            "BFGS:  178 21:56:55   -17792.106075        0.0063\n",
            "BFGS:  179 21:56:55   -17792.106083        0.0045\n",
            "BFGS:  180 21:56:55   -17792.106082        0.0052\n",
            "BFGS:  181 21:56:55   -17792.106087        0.0051\n",
            "BFGS:  182 21:56:55   -17792.106098        0.0081\n",
            "BFGS:  183 21:56:55   -17792.106109        0.0081\n",
            "BFGS:  184 21:56:56   -17792.106116        0.0054\n",
            "BFGS:  185 21:56:56   -17792.106122        0.0055\n",
            "BFGS:  186 21:56:56   -17792.106133        0.0052\n",
            "BFGS:  187 21:56:56   -17792.106139        0.0054\n",
            "BFGS:  188 21:56:56   -17792.106143        0.0033\n",
            "BFGS:  189 21:56:56   -17792.106150        0.0021\n",
            "BFGS:  190 21:56:56   -17792.106148        0.0019\n",
            "BFGS:  191 21:56:56   -17792.106148        0.0019\n",
            "BFGS:  192 21:56:56   -17792.106149        0.0019\n",
            "BFGS:  193 21:56:56   -17792.106149        0.0012\n",
            "BFGS:  194 21:56:56   -17792.106152        0.0007\n",
            "BFGS:  195 21:56:56   -17792.106150        0.0004\n",
            "BFGS:  196 21:56:57   -17792.106150        0.0003\n",
            "BFGS:  197 21:56:57   -17792.106149        0.0002\n",
            "BFGS:  198 21:56:57   -17792.106152        0.0002\n",
            "BFGS:  199 21:56:57   -17792.106154        0.0001\n",
            "BFGS:  200 21:56:57   -17792.106154        0.0002\n",
            "BFGS:  201 21:56:57   -17792.106150        0.0001\n",
            "Begin minimizing 80.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:56:57   -17791.913974        1.0812\n",
            "BFGS:    1 21:56:57   -17791.927956        1.2738\n",
            "BFGS:    2 21:56:57   -17791.951104        0.2692\n",
            "BFGS:    3 21:56:57   -17791.959807        0.2797\n",
            "BFGS:    4 21:56:57   -17791.966872        0.4214\n",
            "BFGS:    5 21:56:57   -17791.971660        0.2422\n",
            "BFGS:    6 21:56:57   -17791.976735        0.1704\n",
            "BFGS:    7 21:56:57   -17791.979380        0.1881\n",
            "BFGS:    8 21:56:57   -17791.981186        0.0927\n",
            "BFGS:    9 21:56:57   -17791.982746        0.0878\n",
            "BFGS:   10 21:56:58   -17791.984533        0.1433\n",
            "BFGS:   11 21:56:58   -17791.986461        0.1397\n",
            "BFGS:   12 21:56:58   -17791.988744        0.1183\n",
            "BFGS:   13 21:56:58   -17791.991300        0.1226\n",
            "BFGS:   14 21:56:58   -17791.993676        0.1385\n",
            "BFGS:   15 21:56:58   -17791.995457        0.1278\n",
            "BFGS:   16 21:56:58   -17791.996807        0.0813\n",
            "BFGS:   17 21:56:58   -17791.998081        0.0755\n",
            "BFGS:   18 21:56:58   -17791.999364        0.1140\n",
            "BFGS:   19 21:56:58   -17792.000476        0.1058\n",
            "BFGS:   20 21:56:58   -17792.001450        0.0620\n",
            "BFGS:   21 21:56:58   -17792.002392        0.0869\n",
            "BFGS:   22 21:56:58   -17792.003335        0.0900\n",
            "BFGS:   23 21:56:58   -17792.004221        0.0649\n",
            "BFGS:   24 21:56:58   -17792.005036        0.0512\n",
            "BFGS:   25 21:56:58   -17792.005862        0.0594\n",
            "BFGS:   26 21:56:59   -17792.006766        0.0688\n",
            "BFGS:   27 21:56:59   -17792.007827        0.0718\n",
            "BFGS:   28 21:56:59   -17792.009048        0.0666\n",
            "BFGS:   29 21:56:59   -17792.010370        0.0784\n",
            "BFGS:   30 21:56:59   -17792.011594        0.0774\n",
            "BFGS:   31 21:56:59   -17792.012541        0.0850\n",
            "BFGS:   32 21:56:59   -17792.013321        0.0604\n",
            "BFGS:   33 21:56:59   -17792.014167        0.0790\n",
            "BFGS:   34 21:56:59   -17792.015194        0.0888\n",
            "BFGS:   35 21:56:59   -17792.016130        0.0761\n",
            "BFGS:   36 21:56:59   -17792.016741        0.0565\n",
            "BFGS:   37 21:56:59   -17792.017127        0.0464\n",
            "BFGS:   38 21:56:59   -17792.017506        0.0637\n",
            "BFGS:   39 21:56:59   -17792.017970        0.0575\n",
            "BFGS:   40 21:56:59   -17792.018490        0.0446\n",
            "BFGS:   41 21:56:59   -17792.019017        0.0486\n",
            "BFGS:   42 21:57:00   -17792.019564        0.0511\n",
            "BFGS:   43 21:57:00   -17792.020144        0.0589\n",
            "BFGS:   44 21:57:00   -17792.020755        0.0587\n",
            "BFGS:   45 21:57:00   -17792.021402        0.0584\n",
            "BFGS:   46 21:57:00   -17792.022107        0.0572\n",
            "BFGS:   47 21:57:00   -17792.022863        0.0630\n",
            "BFGS:   48 21:57:00   -17792.023618        0.0525\n",
            "BFGS:   49 21:57:00   -17792.024313        0.0545\n",
            "BFGS:   50 21:57:00   -17792.025048        0.0684\n",
            "BFGS:   51 21:57:00   -17792.026035        0.0917\n",
            "BFGS:   52 21:57:00   -17792.027522        0.1025\n",
            "BFGS:   53 21:57:00   -17792.029570        0.0908\n",
            "BFGS:   54 21:57:00   -17792.031675        0.0835\n",
            "BFGS:   55 21:57:00   -17792.033287        0.0705\n",
            "BFGS:   56 21:57:00   -17792.034403        0.0655\n",
            "BFGS:   57 21:57:00   -17792.035216        0.0729\n",
            "BFGS:   58 21:57:00   -17792.036000        0.0665\n",
            "BFGS:   59 21:57:01   -17792.036758        0.0687\n",
            "BFGS:   60 21:57:01   -17792.037423        0.0604\n",
            "BFGS:   61 21:57:01   -17792.037971        0.0523\n",
            "BFGS:   62 21:57:01   -17792.038480        0.0575\n",
            "BFGS:   63 21:57:01   -17792.039176        0.0539\n",
            "BFGS:   64 21:57:01   -17792.039839        0.0538\n",
            "BFGS:   65 21:57:01   -17792.040480        0.0504\n",
            "BFGS:   66 21:57:01   -17792.041113        0.0556\n",
            "BFGS:   67 21:57:01   -17792.041816        0.0567\n",
            "BFGS:   68 21:57:01   -17792.042514        0.0597\n",
            "BFGS:   69 21:57:01   -17792.043114        0.0494\n",
            "BFGS:   70 21:57:01   -17792.043555        0.0390\n",
            "BFGS:   71 21:57:01   -17792.043897        0.0506\n",
            "BFGS:   72 21:57:01   -17792.044274        0.0520\n",
            "BFGS:   73 21:57:01   -17792.044688        0.0454\n",
            "BFGS:   74 21:57:01   -17792.045322        0.0400\n",
            "BFGS:   75 21:57:01   -17792.045590        0.0392\n",
            "BFGS:   76 21:57:01   -17792.046170        0.0410\n",
            "BFGS:   77 21:57:02   -17792.046672        0.0464\n",
            "BFGS:   78 21:57:02   -17792.047210        0.0353\n",
            "BFGS:   79 21:57:02   -17792.047553        0.0257\n",
            "BFGS:   80 21:57:02   -17792.047766        0.0264\n",
            "BFGS:   81 21:57:02   -17792.047923        0.0268\n",
            "BFGS:   82 21:57:02   -17792.048083        0.0257\n",
            "BFGS:   83 21:57:02   -17792.048262        0.0243\n",
            "BFGS:   84 21:57:02   -17792.048417        0.0227\n",
            "BFGS:   85 21:57:02   -17792.048528        0.0239\n",
            "BFGS:   86 21:57:02   -17792.048604        0.0197\n",
            "BFGS:   87 21:57:02   -17792.048672        0.0181\n",
            "BFGS:   88 21:57:02   -17792.048744        0.0178\n",
            "BFGS:   89 21:57:02   -17792.048839        0.0203\n",
            "BFGS:   90 21:57:02   -17792.048909        0.0239\n",
            "BFGS:   91 21:57:02   -17792.048993        0.0211\n",
            "BFGS:   92 21:57:02   -17792.049077        0.0206\n",
            "BFGS:   93 21:57:02   -17792.049174        0.0199\n",
            "BFGS:   94 21:57:02   -17792.049282        0.0248\n",
            "BFGS:   95 21:57:03   -17792.049386        0.0229\n",
            "BFGS:   96 21:57:03   -17792.049498        0.0217\n",
            "BFGS:   97 21:57:03   -17792.049604        0.0260\n",
            "BFGS:   98 21:57:03   -17792.049717        0.0256\n",
            "BFGS:   99 21:57:03   -17792.049793        0.0190\n",
            "BFGS:  100 21:57:03   -17792.049866        0.0235\n",
            "BFGS:  101 21:57:03   -17792.049922        0.0145\n",
            "BFGS:  102 21:57:03   -17792.049978        0.0134\n",
            "BFGS:  103 21:57:03   -17792.050008        0.0102\n",
            "BFGS:  104 21:57:03   -17792.050053        0.0124\n",
            "BFGS:  105 21:57:03   -17792.050089        0.0170\n",
            "BFGS:  106 21:57:03   -17792.050136        0.0156\n",
            "BFGS:  107 21:57:03   -17792.050179        0.0100\n",
            "BFGS:  108 21:57:03   -17792.050206        0.0101\n",
            "BFGS:  109 21:57:03   -17792.050226        0.0104\n",
            "BFGS:  110 21:57:03   -17792.050259        0.0130\n",
            "BFGS:  111 21:57:03   -17792.050301        0.0136\n",
            "BFGS:  112 21:57:04   -17792.050354        0.0120\n",
            "BFGS:  113 21:57:04   -17792.050408        0.0145\n",
            "BFGS:  114 21:57:04   -17792.050451        0.0163\n",
            "BFGS:  115 21:57:04   -17792.050519        0.0178\n",
            "BFGS:  116 21:57:04   -17792.050601        0.0235\n",
            "BFGS:  117 21:57:04   -17792.050714        0.0242\n",
            "BFGS:  118 21:57:04   -17792.050843        0.0233\n",
            "BFGS:  119 21:57:04   -17792.050983        0.0276\n",
            "BFGS:  120 21:57:04   -17792.051128        0.0266\n",
            "BFGS:  121 21:57:04   -17792.051268        0.0198\n",
            "BFGS:  122 21:57:04   -17792.051416        0.0243\n",
            "BFGS:  123 21:57:04   -17792.051560        0.0293\n",
            "BFGS:  124 21:57:04   -17792.051722        0.0272\n",
            "BFGS:  125 21:57:04   -17792.051902        0.0340\n",
            "BFGS:  126 21:57:04   -17792.052079        0.0341\n",
            "BFGS:  127 21:57:04   -17792.052236        0.0339\n",
            "BFGS:  128 21:57:04   -17792.052420        0.0322\n",
            "BFGS:  129 21:57:05   -17792.052769        0.0655\n",
            "BFGS:  130 21:57:05   -17792.053105        0.0664\n",
            "BFGS:  131 21:57:05   -17792.053716        0.0596\n",
            "BFGS:  132 21:57:05   -17792.054335        0.0474\n",
            "BFGS:  133 21:57:05   -17792.054560        0.0680\n",
            "BFGS:  134 21:57:05   -17792.055058        0.0685\n",
            "BFGS:  135 21:57:05   -17792.055262        0.0306\n",
            "BFGS:  136 21:57:05   -17792.055477        0.0227\n",
            "BFGS:  137 21:57:05   -17792.055631        0.0284\n",
            "BFGS:  138 21:57:05   -17792.055847        0.0333\n",
            "BFGS:  139 21:57:05   -17792.056041        0.0332\n",
            "BFGS:  140 21:57:05   -17792.056219        0.0218\n",
            "BFGS:  141 21:57:05   -17792.056322        0.0170\n",
            "BFGS:  142 21:57:05   -17792.056382        0.0128\n",
            "BFGS:  143 21:57:05   -17792.056427        0.0150\n",
            "BFGS:  144 21:57:05   -17792.056474        0.0126\n",
            "BFGS:  145 21:57:05   -17792.056545        0.0163\n",
            "BFGS:  146 21:57:05   -17792.056626        0.0181\n",
            "BFGS:  147 21:57:06   -17792.056686        0.0133\n",
            "BFGS:  148 21:57:06   -17792.056730        0.0116\n",
            "BFGS:  149 21:57:06   -17792.056757        0.0101\n",
            "BFGS:  150 21:57:06   -17792.056780        0.0104\n",
            "BFGS:  151 21:57:06   -17792.056806        0.0096\n",
            "BFGS:  152 21:57:06   -17792.056826        0.0089\n",
            "BFGS:  153 21:57:06   -17792.056844        0.0075\n",
            "BFGS:  154 21:57:06   -17792.056856        0.0070\n",
            "BFGS:  155 21:57:06   -17792.056868        0.0060\n",
            "BFGS:  156 21:57:06   -17792.056881        0.0063\n",
            "BFGS:  157 21:57:06   -17792.056886        0.0052\n",
            "BFGS:  158 21:57:06   -17792.056895        0.0057\n",
            "BFGS:  159 21:57:06   -17792.056909        0.0070\n",
            "BFGS:  160 21:57:06   -17792.056925        0.0071\n",
            "BFGS:  161 21:57:06   -17792.056935        0.0081\n",
            "BFGS:  162 21:57:07   -17792.056948        0.0071\n",
            "BFGS:  163 21:57:07   -17792.056952        0.0067\n",
            "BFGS:  164 21:57:07   -17792.056959        0.0074\n",
            "BFGS:  165 21:57:07   -17792.056962        0.0056\n",
            "BFGS:  166 21:57:07   -17792.056973        0.0046\n",
            "BFGS:  167 21:57:07   -17792.056973        0.0035\n",
            "BFGS:  168 21:57:07   -17792.056973        0.0032\n",
            "BFGS:  169 21:57:07   -17792.056980        0.0038\n",
            "BFGS:  170 21:57:07   -17792.056983        0.0038\n",
            "BFGS:  171 21:57:08   -17792.056991        0.0049\n",
            "BFGS:  172 21:57:08   -17792.056996        0.0056\n",
            "BFGS:  173 21:57:08   -17792.057006        0.0069\n",
            "BFGS:  174 21:57:08   -17792.057025        0.0074\n",
            "BFGS:  175 21:57:08   -17792.057039        0.0074\n",
            "BFGS:  176 21:57:08   -17792.057053        0.0091\n",
            "BFGS:  177 21:57:08   -17792.057066        0.0094\n",
            "BFGS:  178 21:57:08   -17792.057089        0.0096\n",
            "BFGS:  179 21:57:08   -17792.057115        0.0122\n",
            "BFGS:  180 21:57:09   -17792.057142        0.0128\n",
            "BFGS:  181 21:57:09   -17792.057175        0.0112\n",
            "BFGS:  182 21:57:09   -17792.057197        0.0095\n",
            "BFGS:  183 21:57:09   -17792.057216        0.0093\n",
            "BFGS:  184 21:57:09   -17792.057249        0.0134\n",
            "BFGS:  185 21:57:09   -17792.057280        0.0140\n",
            "BFGS:  186 21:57:09   -17792.057308        0.0094\n",
            "BFGS:  187 21:57:09   -17792.057328        0.0038\n",
            "BFGS:  188 21:57:09   -17792.057327        0.0030\n",
            "BFGS:  189 21:57:10   -17792.057330        0.0042\n",
            "BFGS:  190 21:57:10   -17792.057329        0.0032\n",
            "BFGS:  191 21:57:10   -17792.057329        0.0017\n",
            "BFGS:  192 21:57:10   -17792.057328        0.0013\n",
            "BFGS:  193 21:57:10   -17792.057330        0.0007\n",
            "BFGS:  194 21:57:10   -17792.057330        0.0007\n",
            "BFGS:  195 21:57:10   -17792.057330        0.0005\n",
            "BFGS:  196 21:57:10   -17792.057332        0.0006\n",
            "BFGS:  197 21:57:10   -17792.057332        0.0004\n",
            "BFGS:  198 21:57:11   -17792.057330        0.0003\n",
            "BFGS:  199 21:57:11   -17792.057330        0.0003\n",
            "BFGS:  200 21:57:11   -17792.057331        0.0003\n",
            "BFGS:  201 21:57:11   -17792.057330        0.0004\n",
            "BFGS:  202 21:57:11   -17792.057330        0.0003\n",
            "BFGS:  203 21:57:11   -17792.057331        0.0002\n",
            "BFGS:  204 21:57:11   -17792.057328        0.0001\n",
            "BFGS:  205 21:57:11   -17792.057327        0.0001\n",
            "BFGS:  206 21:57:12   -17792.057329        0.0001\n",
            "Begin minimizing 90.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:57:12   -17791.863714        1.1757\n",
            "BFGS:    1 21:57:12   -17791.876890        1.3420\n",
            "BFGS:    2 21:57:12   -17791.902218        0.2717\n",
            "BFGS:    3 21:57:12   -17791.910110        0.2770\n",
            "BFGS:    4 21:57:12   -17791.916863        0.4215\n",
            "BFGS:    5 21:57:12   -17791.921046        0.2285\n",
            "BFGS:    6 21:57:12   -17791.925627        0.1903\n",
            "BFGS:    7 21:57:12   -17791.928082        0.1773\n",
            "BFGS:    8 21:57:13   -17791.929612        0.0899\n",
            "BFGS:    9 21:57:13   -17791.930886        0.0871\n",
            "BFGS:   10 21:57:13   -17791.932284        0.1269\n",
            "BFGS:   11 21:57:13   -17791.933692        0.1079\n",
            "BFGS:   12 21:57:13   -17791.935300        0.0954\n",
            "BFGS:   13 21:57:13   -17791.937104        0.1027\n",
            "BFGS:   14 21:57:13   -17791.938835        0.1251\n",
            "BFGS:   15 21:57:13   -17791.940187        0.1058\n",
            "BFGS:   16 21:57:13   -17791.941269        0.0723\n",
            "BFGS:   17 21:57:14   -17791.942394        0.0773\n",
            "BFGS:   18 21:57:14   -17791.943582        0.1157\n",
            "BFGS:   19 21:57:14   -17791.944670        0.1050\n",
            "BFGS:   20 21:57:14   -17791.945647        0.0591\n",
            "BFGS:   21 21:57:14   -17791.946633        0.0896\n",
            "BFGS:   22 21:57:14   -17791.947684        0.1025\n",
            "BFGS:   23 21:57:14   -17791.948744        0.0819\n",
            "BFGS:   24 21:57:14   -17791.949775        0.0697\n",
            "BFGS:   25 21:57:15   -17791.950849        0.0740\n",
            "BFGS:   26 21:57:15   -17791.952104        0.0865\n",
            "BFGS:   27 21:57:15   -17791.953599        0.0939\n",
            "BFGS:   28 21:57:15   -17791.955328        0.0961\n",
            "BFGS:   29 21:57:15   -17791.957156        0.0960\n",
            "BFGS:   30 21:57:15   -17791.958808        0.0892\n",
            "BFGS:   31 21:57:15   -17791.960073        0.1021\n",
            "BFGS:   32 21:57:15   -17791.961029        0.0685\n",
            "BFGS:   33 21:57:15   -17791.961986        0.0805\n",
            "BFGS:   34 21:57:16   -17791.963084        0.0934\n",
            "BFGS:   35 21:57:16   -17791.964098        0.0859\n",
            "BFGS:   36 21:57:16   -17791.964826        0.0603\n",
            "BFGS:   37 21:57:16   -17791.965373        0.0566\n",
            "BFGS:   38 21:57:16   -17791.965941        0.0800\n",
            "BFGS:   39 21:57:16   -17791.966636        0.0738\n",
            "BFGS:   40 21:57:16   -17791.967427        0.0587\n",
            "BFGS:   41 21:57:16   -17791.968215        0.0688\n",
            "BFGS:   42 21:57:16   -17791.969013        0.0625\n",
            "BFGS:   43 21:57:17   -17791.969839        0.0759\n",
            "BFGS:   44 21:57:17   -17791.970681        0.0713\n",
            "BFGS:   45 21:57:17   -17791.971539        0.0623\n",
            "BFGS:   46 21:57:17   -17791.972460        0.0701\n",
            "BFGS:   47 21:57:17   -17791.973475        0.0815\n",
            "BFGS:   48 21:57:17   -17791.974516        0.0602\n",
            "BFGS:   49 21:57:17   -17791.975454        0.0665\n",
            "BFGS:   50 21:57:17   -17791.976349        0.0810\n",
            "BFGS:   51 21:57:18   -17791.977446        0.1010\n",
            "BFGS:   52 21:57:18   -17791.979036        0.1074\n",
            "BFGS:   53 21:57:18   -17791.981202        0.0975\n",
            "BFGS:   54 21:57:18   -17791.983509        0.0943\n",
            "BFGS:   55 21:57:18   -17791.985261        0.0980\n",
            "BFGS:   56 21:57:18   -17791.986455        0.1070\n",
            "BFGS:   57 21:57:18   -17791.987399        0.0807\n",
            "BFGS:   58 21:57:18   -17791.988377        0.0673\n",
            "BFGS:   59 21:57:18   -17791.989633        0.0974\n",
            "BFGS:   60 21:57:19   -17791.990413        0.0832\n",
            "BFGS:   61 21:57:19   -17791.991222        0.0587\n",
            "BFGS:   62 21:57:19   -17791.991966        0.0546\n",
            "BFGS:   63 21:57:19   -17791.992822        0.0799\n",
            "BFGS:   64 21:57:19   -17791.993676        0.0859\n",
            "BFGS:   65 21:57:19   -17791.994521        0.0620\n",
            "BFGS:   66 21:57:19   -17791.995379        0.0693\n",
            "BFGS:   67 21:57:19   -17791.996330        0.0729\n",
            "BFGS:   68 21:57:19   -17791.997262        0.0893\n",
            "BFGS:   69 21:57:19   -17791.997994        0.0695\n",
            "BFGS:   70 21:57:20   -17791.998519        0.0546\n",
            "BFGS:   71 21:57:20   -17791.999006        0.0503\n",
            "BFGS:   72 21:57:20   -17791.999590        0.0684\n",
            "BFGS:   73 21:57:20   -17792.000093        0.0615\n",
            "BFGS:   74 21:57:20   -17792.000480        0.0391\n",
            "BFGS:   75 21:57:20   -17792.000844        0.0378\n",
            "BFGS:   76 21:57:20   -17792.001344        0.0595\n",
            "BFGS:   77 21:57:20   -17792.002074        0.0876\n",
            "BFGS:   78 21:57:20   -17792.002890        0.0826\n",
            "BFGS:   79 21:57:21   -17792.003584        0.0470\n",
            "BFGS:   80 21:57:21   -17792.004130        0.0443\n",
            "BFGS:   81 21:57:21   -17792.004669        0.0552\n",
            "BFGS:   82 21:57:21   -17792.005284        0.0495\n",
            "BFGS:   83 21:57:21   -17792.005862        0.0507\n",
            "BFGS:   84 21:57:21   -17792.006295        0.0493\n",
            "BFGS:   85 21:57:21   -17792.006643        0.0414\n",
            "BFGS:   86 21:57:21   -17792.006964        0.0353\n",
            "BFGS:   87 21:57:22   -17792.007325        0.0412\n",
            "BFGS:   88 21:57:22   -17792.007510        0.0349\n",
            "BFGS:   89 21:57:22   -17792.007669        0.0210\n",
            "BFGS:   90 21:57:22   -17792.007780        0.0199\n",
            "BFGS:   91 21:57:22   -17792.007876        0.0158\n",
            "BFGS:   92 21:57:22   -17792.007956        0.0196\n",
            "BFGS:   93 21:57:22   -17792.008048        0.0198\n",
            "BFGS:   94 21:57:22   -17792.008159        0.0207\n",
            "BFGS:   95 21:57:22   -17792.008271        0.0223\n",
            "BFGS:   96 21:57:23   -17792.008351        0.0192\n",
            "BFGS:   97 21:57:23   -17792.008409        0.0188\n",
            "BFGS:   98 21:57:23   -17792.008453        0.0164\n",
            "BFGS:   99 21:57:23   -17792.008496        0.0104\n",
            "BFGS:  100 21:57:23   -17792.008530        0.0101\n",
            "BFGS:  101 21:57:23   -17792.008558        0.0102\n",
            "BFGS:  102 21:57:23   -17792.008577        0.0096\n",
            "BFGS:  103 21:57:23   -17792.008600        0.0102\n",
            "BFGS:  104 21:57:24   -17792.008637        0.0122\n",
            "BFGS:  105 21:57:24   -17792.008676        0.0163\n",
            "BFGS:  106 21:57:24   -17792.008724        0.0161\n",
            "BFGS:  107 21:57:24   -17792.008774        0.0129\n",
            "BFGS:  108 21:57:24   -17792.008817        0.0129\n",
            "BFGS:  109 21:57:24   -17792.008856        0.0139\n",
            "BFGS:  110 21:57:24   -17792.008892        0.0144\n",
            "BFGS:  111 21:57:24   -17792.008945        0.0138\n",
            "BFGS:  112 21:57:24   -17792.008994        0.0116\n",
            "BFGS:  113 21:57:25   -17792.009029        0.0091\n",
            "BFGS:  114 21:57:25   -17792.009050        0.0098\n",
            "BFGS:  115 21:57:25   -17792.009065        0.0101\n",
            "BFGS:  116 21:57:25   -17792.009100        0.0111\n",
            "BFGS:  117 21:57:25   -17792.009134        0.0122\n",
            "BFGS:  118 21:57:25   -17792.009175        0.0111\n",
            "BFGS:  119 21:57:25   -17792.009201        0.0103\n",
            "BFGS:  120 21:57:25   -17792.009232        0.0099\n",
            "BFGS:  121 21:57:25   -17792.009248        0.0093\n",
            "BFGS:  122 21:57:26   -17792.009279        0.0105\n",
            "BFGS:  123 21:57:26   -17792.009303        0.0125\n",
            "BFGS:  124 21:57:26   -17792.009340        0.0150\n",
            "BFGS:  125 21:57:26   -17792.009388        0.0140\n",
            "BFGS:  126 21:57:26   -17792.009452        0.0147\n",
            "BFGS:  127 21:57:26   -17792.009529        0.0171\n",
            "BFGS:  128 21:57:26   -17792.009615        0.0185\n",
            "BFGS:  129 21:57:26   -17792.009730        0.0265\n",
            "BFGS:  130 21:57:27   -17792.009905        0.0272\n",
            "BFGS:  131 21:57:27   -17792.010151        0.0286\n",
            "BFGS:  132 21:57:27   -17792.010472        0.0333\n",
            "BFGS:  133 21:57:27   -17792.010781        0.0331\n",
            "BFGS:  134 21:57:27   -17792.011043        0.0371\n",
            "BFGS:  135 21:57:27   -17792.011207        0.0227\n",
            "BFGS:  136 21:57:27   -17792.011322        0.0166\n",
            "BFGS:  137 21:57:27   -17792.011398        0.0170\n",
            "BFGS:  138 21:57:27   -17792.011485        0.0146\n",
            "BFGS:  139 21:57:27   -17792.011548        0.0116\n",
            "BFGS:  140 21:57:27   -17792.011585        0.0105\n",
            "BFGS:  141 21:57:27   -17792.011613        0.0092\n",
            "BFGS:  142 21:57:27   -17792.011634        0.0091\n",
            "BFGS:  143 21:57:27   -17792.011656        0.0121\n",
            "BFGS:  144 21:57:27   -17792.011683        0.0150\n",
            "BFGS:  145 21:57:28   -17792.011709        0.0126\n",
            "BFGS:  146 21:57:28   -17792.011724        0.0087\n",
            "BFGS:  147 21:57:28   -17792.011732        0.0084\n",
            "BFGS:  148 21:57:28   -17792.011744        0.0075\n",
            "BFGS:  149 21:57:28   -17792.011760        0.0109\n",
            "BFGS:  150 21:57:28   -17792.011778        0.0125\n",
            "BFGS:  151 21:57:28   -17792.011795        0.0106\n",
            "BFGS:  152 21:57:28   -17792.011807        0.0056\n",
            "BFGS:  153 21:57:28   -17792.011812        0.0043\n",
            "BFGS:  154 21:57:28   -17792.011819        0.0046\n",
            "BFGS:  155 21:57:28   -17792.011823        0.0041\n",
            "BFGS:  156 21:57:28   -17792.011829        0.0050\n",
            "BFGS:  157 21:57:28   -17792.011827        0.0048\n",
            "BFGS:  158 21:57:28   -17792.011835        0.0044\n",
            "BFGS:  159 21:57:28   -17792.011845        0.0053\n",
            "BFGS:  160 21:57:28   -17792.011850        0.0062\n",
            "BFGS:  161 21:57:29   -17792.011857        0.0069\n",
            "BFGS:  162 21:57:29   -17792.011867        0.0071\n",
            "BFGS:  163 21:57:29   -17792.011878        0.0085\n",
            "BFGS:  164 21:57:29   -17792.011888        0.0079\n",
            "BFGS:  165 21:57:29   -17792.011909        0.0069\n",
            "BFGS:  166 21:57:29   -17792.011923        0.0071\n",
            "BFGS:  167 21:57:29   -17792.011938        0.0084\n",
            "BFGS:  168 21:57:29   -17792.011955        0.0099\n",
            "BFGS:  169 21:57:29   -17792.011971        0.0109\n",
            "BFGS:  170 21:57:29   -17792.011918        0.0232\n",
            "BFGS:  171 21:57:29   -17792.012026        0.0141\n",
            "BFGS:  172 21:57:29   -17792.012059        0.0144\n",
            "BFGS:  173 21:57:29   -17792.010141        0.1237\n",
            "BFGS:  174 21:57:29   -17792.012227        0.0143\n",
            "BFGS:  175 21:57:30   -17792.012296        0.0134\n",
            "BFGS:  176 21:57:30   -17792.012283        0.0445\n",
            "BFGS:  177 21:57:30   -17792.012478        0.0162\n",
            "BFGS:  178 21:57:30   -17792.012543        0.0165\n",
            "BFGS:  179 21:57:30   -17792.012512        0.0433\n",
            "BFGS:  180 21:57:30   -17792.012688        0.0157\n",
            "BFGS:  181 21:57:30   -17792.012762        0.0149\n",
            "BFGS:  182 21:57:30   -17792.012873        0.0517\n",
            "BFGS:  183 21:57:30   -17792.013122        0.0180\n",
            "BFGS:  184 21:57:31   -17792.013220        0.0163\n",
            "BFGS:  185 21:57:31   -17792.012783        0.0687\n",
            "BFGS:  186 21:57:31   -17792.013373        0.0163\n",
            "BFGS:  187 21:57:31   -17792.013465        0.0156\n",
            "BFGS:  188 21:57:31   -17792.010294        0.1369\n",
            "BFGS:  189 21:57:31   -17792.013590        0.0149\n",
            "BFGS:  190 21:57:31   -17792.013686        0.0151\n",
            "BFGS:  191 21:57:31   -17792.013248        0.0510\n",
            "BFGS:  192 21:57:31   -17792.013887        0.0164\n",
            "BFGS:  193 21:57:32   -17792.013969        0.0134\n",
            "BFGS:  194 21:57:32   -17792.014051        0.0151\n",
            "BFGS:  195 21:57:32   -17792.014103        0.0133\n",
            "BFGS:  196 21:57:32   -17792.014233        0.0167\n",
            "BFGS:  197 21:57:32   -17792.014393        0.0372\n",
            "BFGS:  198 21:57:32   -17792.014503        0.0338\n",
            "BFGS:  199 21:57:32   -17792.014613        0.0220\n",
            "BFGS:  200 21:57:32   -17792.014676        0.0204\n",
            "BFGS:  201 21:57:32   -17792.014764        0.0120\n",
            "BFGS:  202 21:57:33   -17792.014861        0.0212\n",
            "BFGS:  203 21:57:33   -17792.014911        0.0143\n",
            "BFGS:  204 21:57:33   -17792.015014        0.0129\n",
            "BFGS:  205 21:57:33   -17792.015080        0.0159\n",
            "BFGS:  206 21:57:33   -17792.015132        0.0137\n",
            "BFGS:  207 21:57:33   -17792.015175        0.0142\n",
            "BFGS:  208 21:57:33   -17792.015214        0.0144\n",
            "BFGS:  209 21:57:33   -17792.015263        0.0141\n",
            "BFGS:  210 21:57:34   -17792.015305        0.0131\n",
            "BFGS:  211 21:57:34   -17792.015329        0.0102\n",
            "BFGS:  212 21:57:34   -17792.015347        0.0071\n",
            "BFGS:  213 21:57:34   -17792.015360        0.0077\n",
            "BFGS:  214 21:57:34   -17792.015372        0.0050\n",
            "BFGS:  215 21:57:34   -17792.015379        0.0038\n",
            "BFGS:  216 21:57:34   -17792.015379        0.0032\n",
            "BFGS:  217 21:57:34   -17792.015384        0.0025\n",
            "BFGS:  218 21:57:34   -17792.015383        0.0019\n",
            "BFGS:  219 21:57:35   -17792.015386        0.0015\n",
            "BFGS:  220 21:57:35   -17792.015383        0.0012\n",
            "BFGS:  221 21:57:35   -17792.015389        0.0009\n",
            "BFGS:  222 21:57:35   -17792.015385        0.0008\n",
            "BFGS:  223 21:57:35   -17792.015385        0.0005\n",
            "BFGS:  224 21:57:35   -17792.015385        0.0003\n",
            "BFGS:  225 21:57:35   -17792.015385        0.0002\n",
            "BFGS:  226 21:57:35   -17792.015380        0.0002\n",
            "BFGS:  227 21:57:35   -17792.015382        0.0002\n",
            "BFGS:  228 21:57:36   -17792.015383        0.0002\n",
            "BFGS:  229 21:57:36   -17792.015383        0.0002\n",
            "BFGS:  230 21:57:36   -17792.015385        0.0002\n",
            "BFGS:  231 21:57:36   -17792.015383        0.0001\n",
            "BFGS:  232 21:57:36   -17792.015387        0.0001\n",
            "BFGS:  233 21:57:36   -17792.015388        0.0001\n",
            "Begin minimizing 100.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:57:36   -17791.886241        1.1039\n",
            "BFGS:    1 21:57:36   -17791.899502        1.2696\n",
            "BFGS:    2 21:57:36   -17791.922563        0.2291\n",
            "BFGS:    3 21:57:37   -17791.930843        0.2440\n",
            "BFGS:    4 21:57:37   -17791.938419        0.4585\n",
            "BFGS:    5 21:57:37   -17791.943239        0.2638\n",
            "BFGS:    6 21:57:37   -17791.947749        0.1567\n",
            "BFGS:    7 21:57:37   -17791.949729        0.1420\n",
            "BFGS:    8 21:57:37   -17791.950878        0.0921\n",
            "BFGS:    9 21:57:37   -17791.951893        0.0864\n",
            "BFGS:   10 21:57:37   -17791.953031        0.1173\n",
            "BFGS:   11 21:57:38   -17791.954249        0.0973\n",
            "BFGS:   12 21:57:38   -17791.955806        0.0945\n",
            "BFGS:   13 21:57:38   -17791.957795        0.1120\n",
            "BFGS:   14 21:57:38   -17791.959905        0.1266\n",
            "BFGS:   15 21:57:38   -17791.961620        0.1097\n",
            "BFGS:   16 21:57:38   -17791.962933        0.0766\n",
            "BFGS:   17 21:57:38   -17791.964323        0.1021\n",
            "BFGS:   18 21:57:38   -17791.966052        0.1483\n",
            "BFGS:   19 21:57:38   -17791.967794        0.1523\n",
            "BFGS:   20 21:57:39   -17791.969456        0.1147\n",
            "BFGS:   21 21:57:39   -17791.971133        0.0957\n",
            "BFGS:   22 21:57:39   -17791.972930        0.1354\n",
            "BFGS:   23 21:57:39   -17791.974688        0.1277\n",
            "BFGS:   24 21:57:39   -17791.976224        0.0868\n",
            "BFGS:   25 21:57:39   -17791.977547        0.0797\n",
            "BFGS:   26 21:57:39   -17791.978880        0.1002\n",
            "BFGS:   27 21:57:39   -17791.980349        0.0982\n",
            "BFGS:   28 21:57:39   -17791.981858        0.0758\n",
            "BFGS:   29 21:57:39   -17791.983258        0.0651\n",
            "BFGS:   30 21:57:40   -17791.984359        0.0561\n",
            "BFGS:   31 21:57:40   -17791.985135        0.0744\n",
            "BFGS:   32 21:57:40   -17791.985720        0.0494\n",
            "BFGS:   33 21:57:40   -17791.986312        0.0537\n",
            "BFGS:   34 21:57:40   -17791.986959        0.0665\n",
            "BFGS:   35 21:57:40   -17791.987532        0.0586\n",
            "BFGS:   36 21:57:40   -17791.987934        0.0499\n",
            "BFGS:   37 21:57:40   -17791.988268        0.0417\n",
            "BFGS:   38 21:57:41   -17791.988681        0.0566\n",
            "BFGS:   39 21:57:41   -17791.989242        0.0661\n",
            "BFGS:   40 21:57:41   -17791.989858        0.0545\n",
            "BFGS:   41 21:57:41   -17791.990565        0.0484\n",
            "BFGS:   42 21:57:41   -17791.991429        0.0594\n",
            "BFGS:   43 21:57:41   -17791.992576        0.0786\n",
            "BFGS:   44 21:57:41   -17791.994044        0.1104\n",
            "BFGS:   45 21:57:41   -17791.995739        0.0972\n",
            "BFGS:   46 21:57:41   -17791.997479        0.0886\n",
            "BFGS:   47 21:57:42   -17791.999037        0.0885\n",
            "BFGS:   48 21:57:42   -17792.000201        0.0724\n",
            "BFGS:   49 21:57:42   -17792.000992        0.0693\n",
            "BFGS:   50 21:57:42   -17792.001614        0.0677\n",
            "BFGS:   51 21:57:42   -17792.002390        0.0728\n",
            "BFGS:   52 21:57:42   -17792.003675        0.0674\n",
            "BFGS:   53 21:57:42   -17792.004747        0.0635\n",
            "BFGS:   54 21:57:42   -17792.005531        0.0605\n",
            "BFGS:   55 21:57:42   -17792.006105        0.0523\n",
            "BFGS:   56 21:57:42   -17792.006641        0.0509\n",
            "BFGS:   57 21:57:42   -17792.007271        0.0656\n",
            "BFGS:   58 21:57:42   -17792.007996        0.0614\n",
            "BFGS:   59 21:57:43   -17792.008663        0.0514\n",
            "BFGS:   60 21:57:43   -17792.009150        0.0406\n",
            "BFGS:   61 21:57:43   -17792.009525        0.0513\n",
            "BFGS:   62 21:57:43   -17792.009926        0.0579\n",
            "BFGS:   63 21:57:43   -17792.010515        0.0459\n",
            "BFGS:   64 21:57:43   -17792.011370        0.0517\n",
            "BFGS:   65 21:57:43   -17792.012065        0.0614\n",
            "BFGS:   66 21:57:43   -17792.012714        0.0544\n",
            "BFGS:   67 21:57:43   -17792.013246        0.0436\n",
            "BFGS:   68 21:57:43   -17792.013748        0.0418\n",
            "BFGS:   69 21:57:43   -17792.014241        0.0612\n",
            "BFGS:   70 21:57:43   -17792.014722        0.0682\n",
            "BFGS:   71 21:57:43   -17792.015150        0.0461\n",
            "BFGS:   72 21:57:43   -17792.015499        0.0355\n",
            "BFGS:   73 21:57:43   -17792.015795        0.0353\n",
            "BFGS:   74 21:57:43   -17792.016053        0.0461\n",
            "BFGS:   75 21:57:44   -17792.016293        0.0485\n",
            "BFGS:   76 21:57:44   -17792.016551        0.0350\n",
            "BFGS:   77 21:57:44   -17792.016849        0.0294\n",
            "BFGS:   78 21:57:44   -17792.017146        0.0432\n",
            "BFGS:   79 21:57:44   -17792.017410        0.0462\n",
            "BFGS:   80 21:57:44   -17792.017691        0.0368\n",
            "BFGS:   81 21:57:44   -17792.017987        0.0331\n",
            "BFGS:   82 21:57:44   -17792.018301        0.0385\n",
            "BFGS:   83 21:57:44   -17792.018597        0.0360\n",
            "BFGS:   84 21:57:44   -17792.018853        0.0398\n",
            "BFGS:   85 21:57:44   -17792.019044        0.0317\n",
            "BFGS:   86 21:57:44   -17792.019194        0.0244\n",
            "BFGS:   87 21:57:44   -17792.019313        0.0285\n",
            "BFGS:   88 21:57:44   -17792.019409        0.0220\n",
            "BFGS:   89 21:57:44   -17792.019485        0.0213\n",
            "BFGS:   90 21:57:44   -17792.019567        0.0258\n",
            "BFGS:   91 21:57:44   -17792.019663        0.0279\n",
            "BFGS:   92 21:57:44   -17792.019801        0.0304\n",
            "BFGS:   93 21:57:45   -17792.019969        0.0282\n",
            "BFGS:   94 21:57:45   -17792.020140        0.0283\n",
            "BFGS:   95 21:57:45   -17792.020282        0.0226\n",
            "BFGS:   96 21:57:45   -17792.020399        0.0233\n",
            "BFGS:   97 21:57:45   -17792.020527        0.0233\n",
            "BFGS:   98 21:57:45   -17792.020662        0.0242\n",
            "BFGS:   99 21:57:45   -17792.020766        0.0205\n",
            "BFGS:  100 21:57:45   -17792.020820        0.0139\n",
            "BFGS:  101 21:57:45   -17792.020846        0.0134\n",
            "BFGS:  102 21:57:45   -17792.020879        0.0145\n",
            "BFGS:  103 21:57:45   -17792.020913        0.0180\n",
            "BFGS:  104 21:57:45   -17792.020961        0.0170\n",
            "BFGS:  105 21:57:45   -17792.021005        0.0127\n",
            "BFGS:  106 21:57:45   -17792.021044        0.0105\n",
            "BFGS:  107 21:57:45   -17792.021069        0.0120\n",
            "BFGS:  108 21:57:45   -17792.021095        0.0118\n",
            "BFGS:  109 21:57:45   -17792.021116        0.0108\n",
            "BFGS:  110 21:57:46   -17792.021153        0.0132\n",
            "BFGS:  111 21:57:46   -17792.021192        0.0135\n",
            "BFGS:  112 21:57:46   -17792.021226        0.0105\n",
            "BFGS:  113 21:57:46   -17792.021258        0.0104\n",
            "BFGS:  114 21:57:46   -17792.021281        0.0111\n",
            "BFGS:  115 21:57:46   -17792.021321        0.0154\n",
            "BFGS:  116 21:57:46   -17792.021382        0.0234\n",
            "BFGS:  117 21:57:46   -17792.021476        0.0281\n",
            "BFGS:  118 21:57:46   -17792.021597        0.0258\n",
            "BFGS:  119 21:57:46   -17792.021732        0.0284\n",
            "BFGS:  120 21:57:46   -17792.021880        0.0284\n",
            "BFGS:  121 21:57:46   -17792.022057        0.0301\n",
            "BFGS:  122 21:57:46   -17792.022281        0.0303\n",
            "BFGS:  123 21:57:46   -17792.022526        0.0358\n",
            "BFGS:  124 21:57:46   -17792.022761        0.0294\n",
            "BFGS:  125 21:57:46   -17792.022949        0.0260\n",
            "BFGS:  126 21:57:46   -17792.023101        0.0264\n",
            "BFGS:  127 21:57:47   -17792.023242        0.0253\n",
            "BFGS:  128 21:57:47   -17792.023394        0.0224\n",
            "BFGS:  129 21:57:47   -17792.023560        0.0233\n",
            "BFGS:  130 21:57:47   -17792.023737        0.0274\n",
            "BFGS:  131 21:57:47   -17792.023899        0.0219\n",
            "BFGS:  132 21:57:47   -17792.024032        0.0221\n",
            "BFGS:  133 21:57:47   -17792.024121        0.0201\n",
            "BFGS:  134 21:57:47   -17792.024214        0.0203\n",
            "BFGS:  135 21:57:47   -17792.024356        0.0251\n",
            "BFGS:  136 21:57:47   -17792.024594        0.0353\n",
            "BFGS:  137 21:57:47   -17792.024892        0.0374\n",
            "BFGS:  138 21:57:47   -17792.025163        0.0271\n",
            "BFGS:  139 21:57:47   -17792.025336        0.0286\n",
            "BFGS:  140 21:57:47   -17792.025475        0.0324\n",
            "BFGS:  141 21:57:47   -17792.025618        0.0288\n",
            "BFGS:  142 21:57:47   -17792.025942        0.0274\n",
            "BFGS:  143 21:57:48   -17792.026116        0.0244\n",
            "BFGS:  144 21:57:48   -17792.026348        0.0261\n",
            "BFGS:  145 21:57:48   -17792.026511        0.0280\n",
            "BFGS:  146 21:57:48   -17792.026630        0.0292\n",
            "BFGS:  147 21:57:48   -17792.026753        0.0274\n",
            "BFGS:  148 21:57:48   -17792.026878        0.0236\n",
            "BFGS:  149 21:57:48   -17792.026907        0.0417\n",
            "BFGS:  150 21:57:48   -17792.027092        0.0234\n",
            "BFGS:  151 21:57:48   -17792.027162        0.0133\n",
            "BFGS:  152 21:57:48   -17792.027232        0.0104\n",
            "BFGS:  153 21:57:48   -17792.027264        0.0124\n",
            "BFGS:  154 21:57:48   -17792.027287        0.0097\n",
            "BFGS:  155 21:57:48   -17792.027315        0.0092\n",
            "BFGS:  156 21:57:48   -17792.027348        0.0097\n",
            "BFGS:  157 21:57:48   -17792.027375        0.0099\n",
            "BFGS:  158 21:57:48   -17792.027398        0.0114\n",
            "BFGS:  159 21:57:49   -17792.027413        0.0123\n",
            "BFGS:  160 21:57:49   -17792.027429        0.0111\n",
            "BFGS:  161 21:57:49   -17792.027456        0.0115\n",
            "BFGS:  162 21:57:49   -17792.027482        0.0107\n",
            "BFGS:  163 21:57:49   -17792.027512        0.0123\n",
            "BFGS:  164 21:57:49   -17792.027546        0.0113\n",
            "BFGS:  165 21:57:49   -17792.027581        0.0127\n",
            "BFGS:  166 21:57:49   -17792.027622        0.0177\n",
            "BFGS:  167 21:57:49   -17792.027675        0.0238\n",
            "BFGS:  168 21:57:49   -17792.027563        0.0431\n",
            "BFGS:  169 21:57:49   -17792.027794        0.0180\n",
            "BFGS:  170 21:57:49   -17792.027858        0.0159\n",
            "BFGS:  171 21:57:49   -17792.028040        0.0347\n",
            "BFGS:  172 21:57:49   -17792.028150        0.0153\n",
            "BFGS:  173 21:57:49   -17792.028219        0.0146\n",
            "BFGS:  174 21:57:50   -17792.028289        0.0203\n",
            "BFGS:  175 21:57:50   -17792.028358        0.0117\n",
            "BFGS:  176 21:57:50   -17792.028380        0.0104\n",
            "BFGS:  177 21:57:50   -17792.028431        0.0083\n",
            "BFGS:  178 21:57:50   -17792.028439        0.0064\n",
            "BFGS:  179 21:57:50   -17792.028455        0.0036\n",
            "BFGS:  180 21:57:50   -17792.028454        0.0031\n",
            "BFGS:  181 21:57:50   -17792.028459        0.0032\n",
            "BFGS:  182 21:57:50   -17792.028460        0.0023\n",
            "BFGS:  183 21:57:50   -17792.028462        0.0027\n",
            "BFGS:  184 21:57:50   -17792.028463        0.0025\n",
            "BFGS:  185 21:57:50   -17792.028467        0.0025\n",
            "BFGS:  186 21:57:50   -17792.028465        0.0024\n",
            "BFGS:  187 21:57:50   -17792.028466        0.0026\n",
            "BFGS:  188 21:57:50   -17792.028472        0.0033\n",
            "BFGS:  189 21:57:51   -17792.028473        0.0043\n",
            "BFGS:  190 21:57:51   -17792.028476        0.0043\n",
            "BFGS:  191 21:57:51   -17792.028480        0.0042\n",
            "BFGS:  192 21:57:51   -17792.028487        0.0046\n",
            "BFGS:  193 21:57:51   -17792.028485        0.0046\n",
            "BFGS:  194 21:57:51   -17792.028492        0.0053\n",
            "BFGS:  195 21:57:51   -17792.028497        0.0078\n",
            "BFGS:  196 21:57:51   -17792.028517        0.0100\n",
            "BFGS:  197 21:57:51   -17792.028543        0.0101\n",
            "BFGS:  198 21:57:51   -17792.028566        0.0099\n",
            "BFGS:  199 21:57:51   -17792.028590        0.0103\n",
            "BFGS:  200 21:57:51   -17792.028618        0.0118\n",
            "BFGS:  201 21:57:51   -17792.028654        0.0139\n",
            "BFGS:  202 21:57:51   -17792.028703        0.0172\n",
            "BFGS:  203 21:57:51   -17792.028744        0.0121\n",
            "BFGS:  204 21:57:51   -17792.028766        0.0064\n",
            "BFGS:  205 21:57:51   -17792.028768        0.0053\n",
            "BFGS:  206 21:57:52   -17792.028773        0.0041\n",
            "BFGS:  207 21:57:52   -17792.028775        0.0043\n",
            "BFGS:  208 21:57:52   -17792.028776        0.0032\n",
            "BFGS:  209 21:57:52   -17792.028783        0.0028\n",
            "BFGS:  210 21:57:52   -17792.028782        0.0021\n",
            "BFGS:  211 21:57:52   -17792.028786        0.0024\n",
            "BFGS:  212 21:57:52   -17792.028789        0.0023\n",
            "BFGS:  213 21:57:52   -17792.028790        0.0022\n",
            "BFGS:  214 21:57:52   -17792.028789        0.0021\n",
            "BFGS:  215 21:57:52   -17792.028789        0.0018\n",
            "BFGS:  216 21:57:52   -17792.028789        0.0017\n",
            "BFGS:  217 21:57:52   -17792.028789        0.0011\n",
            "BFGS:  218 21:57:52   -17792.028789        0.0006\n",
            "BFGS:  219 21:57:52   -17792.028793        0.0004\n",
            "BFGS:  220 21:57:52   -17792.028789        0.0003\n",
            "BFGS:  221 21:57:53   -17792.028789        0.0002\n",
            "BFGS:  222 21:57:53   -17792.028790        0.0002\n",
            "BFGS:  223 21:57:53   -17792.028788        0.0001\n",
            "BFGS:  224 21:57:53   -17792.028790        0.0001\n",
            "BFGS:  225 21:57:53   -17792.028788        0.0001\n",
            "BFGS:  226 21:57:53   -17792.028790        0.0001\n",
            "Begin minimizing 110.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:57:53   -17791.931862        1.1044\n",
            "BFGS:    1 21:57:53   -17791.944359        1.2746\n",
            "BFGS:    2 21:57:53   -17791.965583        0.2412\n",
            "BFGS:    3 21:57:54   -17791.973091        0.2317\n",
            "BFGS:    4 21:57:54   -17791.980158        0.4230\n",
            "BFGS:    5 21:57:54   -17791.984835        0.2462\n",
            "BFGS:    6 21:57:54   -17791.989464        0.1578\n",
            "BFGS:    7 21:57:54   -17791.991589        0.1404\n",
            "BFGS:    8 21:57:54   -17791.992972        0.1043\n",
            "BFGS:    9 21:57:54   -17791.994335        0.0964\n",
            "BFGS:   10 21:57:54   -17791.996087        0.1431\n",
            "BFGS:   11 21:57:54   -17791.998030        0.1285\n",
            "BFGS:   12 21:57:54   -17792.000604        0.1303\n",
            "BFGS:   13 21:57:55   -17792.003899        0.1384\n",
            "BFGS:   14 21:57:55   -17792.007405        0.1681\n",
            "BFGS:   15 21:57:55   -17792.010201        0.1312\n",
            "BFGS:   16 21:57:55   -17792.012203        0.1009\n",
            "BFGS:   17 21:57:55   -17792.014276        0.1201\n",
            "BFGS:   18 21:57:55   -17792.016960        0.1694\n",
            "BFGS:   19 21:57:55   -17792.019566        0.1756\n",
            "BFGS:   20 21:57:55   -17792.021872        0.1308\n",
            "BFGS:   21 21:57:55   -17792.023981        0.1049\n",
            "BFGS:   22 21:57:56   -17792.025965        0.1297\n",
            "BFGS:   23 21:57:56   -17792.027671        0.1213\n",
            "BFGS:   24 21:57:56   -17792.029033        0.0812\n",
            "BFGS:   25 21:57:56   -17792.030202        0.0821\n",
            "BFGS:   26 21:57:56   -17792.031423        0.1131\n",
            "BFGS:   27 21:57:56   -17792.032749        0.1089\n",
            "BFGS:   28 21:57:56   -17792.034040        0.0749\n",
            "BFGS:   29 21:57:56   -17792.035137        0.0611\n",
            "BFGS:   30 21:57:56   -17792.035988        0.0569\n",
            "BFGS:   31 21:57:57   -17792.036659        0.0702\n",
            "BFGS:   32 21:57:57   -17792.037243        0.0463\n",
            "BFGS:   33 21:57:57   -17792.037820        0.0509\n",
            "BFGS:   34 21:57:57   -17792.038510        0.0671\n",
            "BFGS:   35 21:57:57   -17792.039227        0.0778\n",
            "BFGS:   36 21:57:57   -17792.039810        0.0601\n",
            "BFGS:   37 21:57:57   -17792.040329        0.0515\n",
            "BFGS:   38 21:57:57   -17792.040958        0.0654\n",
            "BFGS:   39 21:57:57   -17792.041799        0.0804\n",
            "BFGS:   40 21:57:57   -17792.042800        0.0764\n",
            "BFGS:   41 21:57:58   -17792.043850        0.0567\n",
            "BFGS:   42 21:57:58   -17792.044914        0.0646\n",
            "BFGS:   43 21:57:58   -17792.045937        0.0724\n",
            "BFGS:   44 21:57:58   -17792.046878        0.0701\n",
            "BFGS:   45 21:57:58   -17792.047706        0.0510\n",
            "BFGS:   46 21:57:58   -17792.048414        0.0515\n",
            "BFGS:   47 21:57:58   -17792.048986        0.0500\n",
            "BFGS:   48 21:57:59   -17792.049386        0.0368\n",
            "BFGS:   49 21:57:59   -17792.049668        0.0326\n",
            "BFGS:   50 21:57:59   -17792.049999        0.0416\n",
            "BFGS:   51 21:57:59   -17792.050535        0.0593\n",
            "BFGS:   52 21:57:59   -17792.051314        0.0711\n",
            "BFGS:   53 21:57:59   -17792.052210        0.0729\n",
            "BFGS:   54 21:57:59   -17792.052990        0.0591\n",
            "BFGS:   55 21:57:59   -17792.053689        0.0650\n",
            "BFGS:   56 21:57:59   -17792.054509        0.0855\n",
            "BFGS:   57 21:58:00   -17792.055662        0.1084\n",
            "BFGS:   58 21:58:00   -17792.057033        0.1031\n",
            "BFGS:   59 21:58:00   -17792.058259        0.0948\n",
            "BFGS:   60 21:58:00   -17792.059252        0.0808\n",
            "BFGS:   61 21:58:00   -17792.060198        0.0818\n",
            "BFGS:   62 21:58:00   -17792.061401        0.0939\n",
            "BFGS:   63 21:58:00   -17792.062771        0.0915\n",
            "BFGS:   64 21:58:00   -17792.064293        0.0626\n",
            "BFGS:   65 21:58:00   -17792.065464        0.0712\n",
            "BFGS:   66 21:58:01   -17792.066202        0.0626\n",
            "BFGS:   67 21:58:01   -17792.066862        0.0536\n",
            "BFGS:   68 21:58:01   -17792.067413        0.0394\n",
            "BFGS:   69 21:58:01   -17792.068027        0.0525\n",
            "BFGS:   70 21:58:01   -17792.068484        0.0464\n",
            "BFGS:   71 21:58:01   -17792.068940        0.0392\n",
            "BFGS:   72 21:58:01   -17792.069286        0.0358\n",
            "BFGS:   73 21:58:01   -17792.069582        0.0320\n",
            "BFGS:   74 21:58:02   -17792.069833        0.0440\n",
            "BFGS:   75 21:58:02   -17792.070104        0.0474\n",
            "BFGS:   76 21:58:02   -17792.070411        0.0400\n",
            "BFGS:   77 21:58:02   -17792.070758        0.0379\n",
            "BFGS:   78 21:58:02   -17792.071100        0.0361\n",
            "BFGS:   79 21:58:02   -17792.071422        0.0362\n",
            "BFGS:   80 21:58:02   -17792.071778        0.0407\n",
            "BFGS:   81 21:58:02   -17792.072218        0.0408\n",
            "BFGS:   82 21:58:02   -17792.072738        0.0477\n",
            "BFGS:   83 21:58:03   -17792.073222        0.0494\n",
            "BFGS:   84 21:58:03   -17792.073559        0.0431\n",
            "BFGS:   85 21:58:03   -17792.073795        0.0358\n",
            "BFGS:   86 21:58:03   -17792.073996        0.0250\n",
            "BFGS:   87 21:58:03   -17792.074210        0.0363\n",
            "BFGS:   88 21:58:03   -17792.074404        0.0381\n",
            "BFGS:   89 21:58:03   -17792.074593        0.0298\n",
            "BFGS:   90 21:58:03   -17792.074767        0.0276\n",
            "BFGS:   91 21:58:04   -17792.074943        0.0331\n",
            "BFGS:   92 21:58:04   -17792.075117        0.0398\n",
            "BFGS:   93 21:58:04   -17792.075284        0.0310\n",
            "BFGS:   94 21:58:04   -17792.075406        0.0192\n",
            "BFGS:   95 21:58:04   -17792.075478        0.0164\n",
            "BFGS:   96 21:58:04   -17792.075536        0.0152\n",
            "BFGS:   97 21:58:04   -17792.075600        0.0194\n",
            "BFGS:   98 21:58:04   -17792.075674        0.0187\n",
            "BFGS:   99 21:58:04   -17792.075763        0.0190\n",
            "BFGS:  100 21:58:05   -17792.075832        0.0186\n",
            "BFGS:  101 21:58:05   -17792.075898        0.0155\n",
            "BFGS:  102 21:58:05   -17792.075985        0.0206\n",
            "BFGS:  103 21:58:05   -17792.076103        0.0290\n",
            "BFGS:  104 21:58:05   -17792.076260        0.0299\n",
            "BFGS:  105 21:58:05   -17792.076402        0.0222\n",
            "BFGS:  106 21:58:05   -17792.076509        0.0179\n",
            "BFGS:  107 21:58:05   -17792.076601        0.0206\n",
            "BFGS:  108 21:58:06   -17792.076699        0.0253\n",
            "BFGS:  109 21:58:06   -17792.076812        0.0233\n",
            "BFGS:  110 21:58:06   -17792.076925        0.0292\n",
            "BFGS:  111 21:58:06   -17792.077040        0.0266\n",
            "BFGS:  112 21:58:06   -17792.077156        0.0267\n",
            "BFGS:  113 21:58:06   -17792.077283        0.0307\n",
            "BFGS:  114 21:58:06   -17792.077440        0.0264\n",
            "BFGS:  115 21:58:06   -17792.077615        0.0320\n",
            "BFGS:  116 21:58:07   -17792.077813        0.0309\n",
            "BFGS:  117 21:58:07   -17792.078025        0.0346\n",
            "BFGS:  118 21:58:07   -17792.078250        0.0395\n",
            "BFGS:  119 21:58:07   -17792.078475        0.0311\n",
            "BFGS:  120 21:58:07   -17792.078730        0.0483\n",
            "BFGS:  121 21:58:07   -17792.079018        0.0571\n",
            "BFGS:  122 21:58:07   -17792.079412        0.0510\n",
            "BFGS:  123 21:58:07   -17792.079911        0.0377\n",
            "BFGS:  124 21:58:07   -17792.080249        0.0334\n",
            "BFGS:  125 21:58:08   -17792.080502        0.0433\n",
            "BFGS:  126 21:58:08   -17792.080740        0.0357\n",
            "BFGS:  127 21:58:08   -17792.080971        0.0381\n",
            "BFGS:  128 21:58:08   -17792.081192        0.0379\n",
            "BFGS:  129 21:58:08   -17792.081366        0.0277\n",
            "BFGS:  130 21:58:08   -17792.081495        0.0220\n",
            "BFGS:  131 21:58:08   -17792.081581        0.0208\n",
            "BFGS:  132 21:58:08   -17792.081643        0.0148\n",
            "BFGS:  133 21:58:08   -17792.081689        0.0148\n",
            "BFGS:  134 21:58:09   -17792.081726        0.0089\n",
            "BFGS:  135 21:58:09   -17792.081747        0.0080\n",
            "BFGS:  136 21:58:09   -17792.081751        0.0076\n",
            "BFGS:  137 21:58:09   -17792.081759        0.0065\n",
            "BFGS:  138 21:58:09   -17792.081765        0.0057\n",
            "BFGS:  139 21:58:09   -17792.081775        0.0057\n",
            "BFGS:  140 21:58:09   -17792.081780        0.0059\n",
            "BFGS:  141 21:58:09   -17792.081788        0.0049\n",
            "BFGS:  142 21:58:10   -17792.081795        0.0039\n",
            "BFGS:  143 21:58:10   -17792.081794        0.0035\n",
            "BFGS:  144 21:58:10   -17792.081797        0.0038\n",
            "BFGS:  145 21:58:10   -17792.081803        0.0036\n",
            "BFGS:  146 21:58:10   -17792.081809        0.0027\n",
            "BFGS:  147 21:58:10   -17792.081810        0.0024\n",
            "BFGS:  148 21:58:10   -17792.081810        0.0023\n",
            "BFGS:  149 21:58:10   -17792.081811        0.0018\n",
            "BFGS:  150 21:58:11   -17792.081814        0.0015\n",
            "BFGS:  151 21:58:11   -17792.081810        0.0013\n",
            "BFGS:  152 21:58:11   -17792.081809        0.0011\n",
            "BFGS:  153 21:58:11   -17792.081809        0.0012\n",
            "BFGS:  154 21:58:11   -17792.081813        0.0012\n",
            "BFGS:  155 21:58:11   -17792.081816        0.0013\n",
            "BFGS:  156 21:58:11   -17792.081811        0.0015\n",
            "BFGS:  157 21:58:11   -17792.081812        0.0016\n",
            "BFGS:  158 21:58:11   -17792.081816        0.0018\n",
            "BFGS:  159 21:58:12   -17792.081813        0.0015\n",
            "BFGS:  160 21:58:12   -17792.081816        0.0019\n",
            "BFGS:  161 21:58:12   -17792.081817        0.0019\n",
            "BFGS:  162 21:58:12   -17792.081822        0.0019\n",
            "BFGS:  163 21:58:12   -17792.081817        0.0022\n",
            "BFGS:  164 21:58:12   -17792.081820        0.0023\n",
            "BFGS:  165 21:58:12   -17792.081824        0.0023\n",
            "BFGS:  166 21:58:12   -17792.081823        0.0025\n",
            "BFGS:  167 21:58:12   -17792.081824        0.0030\n",
            "BFGS:  168 21:58:12   -17792.081830        0.0030\n",
            "BFGS:  169 21:58:13   -17792.081827        0.0034\n",
            "BFGS:  170 21:58:13   -17792.081832        0.0039\n",
            "BFGS:  171 21:58:13   -17792.081838        0.0050\n",
            "BFGS:  172 21:58:13   -17792.081843        0.0063\n",
            "BFGS:  173 21:58:13   -17792.081848        0.0057\n",
            "BFGS:  174 21:58:13   -17792.081856        0.0039\n",
            "BFGS:  175 21:58:13   -17792.081860        0.0036\n",
            "BFGS:  176 21:58:13   -17792.081862        0.0022\n",
            "BFGS:  177 21:58:13   -17792.081864        0.0019\n",
            "BFGS:  178 21:58:13   -17792.081860        0.0017\n",
            "BFGS:  179 21:58:13   -17792.081867        0.0014\n",
            "BFGS:  180 21:58:13   -17792.081866        0.0013\n",
            "BFGS:  181 21:58:13   -17792.081868        0.0012\n",
            "BFGS:  182 21:58:13   -17792.081864        0.0012\n",
            "BFGS:  183 21:58:13   -17792.081864        0.0011\n",
            "BFGS:  184 21:58:13   -17792.081867        0.0011\n",
            "BFGS:  185 21:58:13   -17792.081868        0.0010\n",
            "BFGS:  186 21:58:14   -17792.081869        0.0009\n",
            "BFGS:  187 21:58:14   -17792.081864        0.0007\n",
            "BFGS:  188 21:58:14   -17792.081869        0.0005\n",
            "BFGS:  189 21:58:14   -17792.081870        0.0004\n",
            "BFGS:  190 21:58:14   -17792.081869        0.0005\n",
            "BFGS:  191 21:58:14   -17792.081869        0.0004\n",
            "BFGS:  192 21:58:14   -17792.081865        0.0003\n",
            "BFGS:  193 21:58:14   -17792.081869        0.0002\n",
            "BFGS:  194 21:58:14   -17792.081869        0.0001\n",
            "BFGS:  195 21:58:14   -17792.081866        0.0001\n",
            "BFGS:  196 21:58:14   -17792.081868        0.0001\n",
            "BFGS:  197 21:58:14   -17792.081865        0.0002\n",
            "BFGS:  198 21:58:14   -17792.081864        0.0001\n",
            "BFGS:  199 21:58:14   -17792.081870        0.0002\n",
            "BFGS:  200 21:58:14   -17792.081867        0.0001\n",
            "Begin minimizing 120.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:58:15   -17791.987501        1.1097\n",
            "BFGS:    1 21:58:15   -17791.999159        1.2757\n",
            "BFGS:    2 21:58:15   -17792.018487        0.2590\n",
            "BFGS:    3 21:58:15   -17792.025177        0.2142\n",
            "BFGS:    4 21:58:15   -17792.031738        0.3804\n",
            "BFGS:    5 21:58:15   -17792.036285        0.2377\n",
            "BFGS:    6 21:58:15   -17792.041090        0.1624\n",
            "BFGS:    7 21:58:15   -17792.043571        0.1470\n",
            "BFGS:    8 21:58:15   -17792.045284        0.1110\n",
            "BFGS:    9 21:58:15   -17792.047087        0.1012\n",
            "BFGS:   10 21:58:15   -17792.049573        0.1656\n",
            "BFGS:   11 21:58:15   -17792.052299        0.1570\n",
            "BFGS:   12 21:58:15   -17792.055760        0.1427\n",
            "BFGS:   13 21:58:15   -17792.059887        0.1404\n",
            "BFGS:   14 21:58:16   -17792.063888        0.1657\n",
            "BFGS:   15 21:58:16   -17792.066688        0.1253\n",
            "BFGS:   16 21:58:16   -17792.068550        0.0888\n",
            "BFGS:   17 21:58:16   -17792.070575        0.1051\n",
            "BFGS:   18 21:58:16   -17792.073233        0.1499\n",
            "BFGS:   19 21:58:16   -17792.075594        0.1507\n",
            "BFGS:   20 21:58:16   -17792.077526        0.1075\n",
            "BFGS:   21 21:58:16   -17792.079157        0.0945\n",
            "BFGS:   22 21:58:16   -17792.080683        0.1221\n",
            "BFGS:   23 21:58:17   -17792.081994        0.1108\n",
            "BFGS:   24 21:58:17   -17792.083073        0.0713\n",
            "BFGS:   25 21:58:17   -17792.084085        0.0838\n",
            "BFGS:   26 21:58:17   -17792.085266        0.1268\n",
            "BFGS:   27 21:58:17   -17792.086571        0.1234\n",
            "BFGS:   28 21:58:17   -17792.087837        0.0871\n",
            "BFGS:   29 21:58:17   -17792.088939        0.0587\n",
            "BFGS:   30 21:58:17   -17792.089842        0.0618\n",
            "BFGS:   31 21:58:17   -17792.090605        0.0816\n",
            "BFGS:   32 21:58:18   -17792.091309        0.0568\n",
            "BFGS:   33 21:58:18   -17792.092083        0.0597\n",
            "BFGS:   34 21:58:18   -17792.092926        0.0754\n",
            "BFGS:   35 21:58:18   -17792.093765        0.0812\n",
            "BFGS:   36 21:58:18   -17792.094443        0.0634\n",
            "BFGS:   37 21:58:18   -17792.094992        0.0476\n",
            "BFGS:   38 21:58:18   -17792.095582        0.0613\n",
            "BFGS:   39 21:58:18   -17792.096311        0.0745\n",
            "BFGS:   40 21:58:18   -17792.097103        0.0708\n",
            "BFGS:   41 21:58:18   -17792.097886        0.0501\n",
            "BFGS:   42 21:58:19   -17792.098610        0.0597\n",
            "BFGS:   43 21:58:19   -17792.099251        0.0628\n",
            "BFGS:   44 21:58:19   -17792.099799        0.0531\n",
            "BFGS:   45 21:58:19   -17792.100284        0.0376\n",
            "BFGS:   46 21:58:19   -17792.100714        0.0357\n",
            "BFGS:   47 21:58:19   -17792.101060        0.0391\n",
            "BFGS:   48 21:58:19   -17792.101309        0.0294\n",
            "BFGS:   49 21:58:19   -17792.101547        0.0320\n",
            "BFGS:   50 21:58:19   -17792.101904        0.0489\n",
            "BFGS:   51 21:58:20   -17792.102494        0.0731\n",
            "BFGS:   52 21:58:20   -17792.103316        0.0754\n",
            "BFGS:   53 21:58:20   -17792.104176        0.0790\n",
            "BFGS:   54 21:58:20   -17792.104906        0.0606\n",
            "BFGS:   55 21:58:20   -17792.105599        0.0811\n",
            "BFGS:   56 21:58:20   -17792.106445        0.1135\n",
            "BFGS:   57 21:58:20   -17792.107487        0.0921\n",
            "BFGS:   58 21:58:20   -17792.108578        0.0831\n",
            "BFGS:   59 21:58:20   -17792.109540        0.0714\n",
            "BFGS:   60 21:58:21   -17792.110475        0.0914\n",
            "BFGS:   61 21:58:21   -17792.111538        0.1243\n",
            "BFGS:   62 21:58:21   -17792.112997        0.1127\n",
            "BFGS:   63 21:58:21   -17792.114568        0.0937\n",
            "BFGS:   64 21:58:21   -17792.115917        0.0642\n",
            "BFGS:   65 21:58:21   -17792.116748        0.0738\n",
            "BFGS:   66 21:58:21   -17792.117475        0.0718\n",
            "BFGS:   67 21:58:21   -17792.118131        0.0570\n",
            "BFGS:   68 21:58:21   -17792.119137        0.0484\n",
            "BFGS:   69 21:58:22   -17792.119687        0.0705\n",
            "BFGS:   70 21:58:22   -17792.120383        0.0431\n",
            "BFGS:   71 21:58:22   -17792.120885        0.0449\n",
            "BFGS:   72 21:58:22   -17792.121422        0.0464\n",
            "BFGS:   73 21:58:22   -17792.121971        0.0566\n",
            "BFGS:   74 21:58:22   -17792.122631        0.0691\n",
            "BFGS:   75 21:58:22   -17792.123395        0.0680\n",
            "BFGS:   76 21:58:22   -17792.124261        0.0738\n",
            "BFGS:   77 21:58:23   -17792.125056        0.0531\n",
            "BFGS:   78 21:58:23   -17792.125644        0.0560\n",
            "BFGS:   79 21:58:23   -17792.126146        0.0538\n",
            "BFGS:   80 21:58:23   -17792.126648        0.0448\n",
            "BFGS:   81 21:58:23   -17792.127250        0.0370\n",
            "BFGS:   82 21:58:23   -17792.127613        0.0344\n",
            "BFGS:   83 21:58:23   -17792.127913        0.0350\n",
            "BFGS:   84 21:58:23   -17792.128150        0.0326\n",
            "BFGS:   85 21:58:23   -17792.128444        0.0321\n",
            "BFGS:   86 21:58:24   -17792.128795        0.0517\n",
            "BFGS:   87 21:58:24   -17792.129223        0.0589\n",
            "BFGS:   88 21:58:24   -17792.129648        0.0480\n",
            "BFGS:   89 21:58:24   -17792.130024        0.0413\n",
            "BFGS:   90 21:58:24   -17792.130346        0.0442\n",
            "BFGS:   91 21:58:24   -17792.130651        0.0510\n",
            "BFGS:   92 21:58:24   -17792.130996        0.0527\n",
            "BFGS:   93 21:58:24   -17792.131376        0.0407\n",
            "BFGS:   94 21:58:25   -17792.131700        0.0345\n",
            "BFGS:   95 21:58:25   -17792.131891        0.0330\n",
            "BFGS:   96 21:58:25   -17792.132038        0.0255\n",
            "BFGS:   97 21:58:25   -17792.132175        0.0259\n",
            "BFGS:   98 21:58:25   -17792.132346        0.0289\n",
            "BFGS:   99 21:58:25   -17792.132542        0.0287\n",
            "BFGS:  100 21:58:25   -17792.132738        0.0258\n",
            "BFGS:  101 21:58:25   -17792.132883        0.0208\n",
            "BFGS:  102 21:58:26   -17792.132999        0.0193\n",
            "BFGS:  103 21:58:26   -17792.133104        0.0211\n",
            "BFGS:  104 21:58:26   -17792.133209        0.0209\n",
            "BFGS:  105 21:58:26   -17792.133324        0.0253\n",
            "BFGS:  106 21:58:26   -17792.133454        0.0272\n",
            "BFGS:  107 21:58:26   -17792.133584        0.0273\n",
            "BFGS:  108 21:58:26   -17792.133722        0.0253\n",
            "BFGS:  109 21:58:26   -17792.133868        0.0271\n",
            "BFGS:  110 21:58:26   -17792.134043        0.0275\n",
            "BFGS:  111 21:58:27   -17792.134259        0.0306\n",
            "BFGS:  112 21:58:27   -17792.134526        0.0380\n",
            "BFGS:  113 21:58:27   -17792.134789        0.0321\n",
            "BFGS:  114 21:58:27   -17792.135036        0.0327\n",
            "BFGS:  115 21:58:27   -17792.135281        0.0304\n",
            "BFGS:  116 21:58:27   -17792.135584        0.0348\n",
            "BFGS:  117 21:58:27   -17792.135986        0.0504\n",
            "BFGS:  118 21:58:27   -17792.136471        0.0443\n",
            "BFGS:  119 21:58:27   -17792.136926        0.0630\n",
            "BFGS:  120 21:58:28   -17792.137384        0.0582\n",
            "BFGS:  121 21:58:28   -17792.137861        0.0438\n",
            "BFGS:  122 21:58:28   -17792.138315        0.0350\n",
            "BFGS:  123 21:58:28   -17792.138640        0.0407\n",
            "BFGS:  124 21:58:28   -17792.139015        0.0397\n",
            "BFGS:  125 21:58:28   -17792.139268        0.0274\n",
            "BFGS:  126 21:58:28   -17792.139457        0.0327\n",
            "BFGS:  127 21:58:28   -17792.139586        0.0276\n",
            "BFGS:  128 21:58:28   -17792.139680        0.0230\n",
            "BFGS:  129 21:58:28   -17792.139774        0.0228\n",
            "BFGS:  130 21:58:28   -17792.139896        0.0201\n",
            "BFGS:  131 21:58:28   -17792.140017        0.0171\n",
            "BFGS:  132 21:58:28   -17792.140084        0.0181\n",
            "BFGS:  133 21:58:29   -17792.140143        0.0195\n",
            "BFGS:  134 21:58:29   -17792.140213        0.0210\n",
            "BFGS:  135 21:58:29   -17792.140316        0.0224\n",
            "BFGS:  136 21:58:29   -17792.140415        0.0202\n",
            "BFGS:  137 21:58:29   -17792.140495        0.0177\n",
            "BFGS:  138 21:58:29   -17792.140547        0.0121\n",
            "BFGS:  139 21:58:29   -17792.140582        0.0122\n",
            "BFGS:  140 21:58:29   -17792.140614        0.0102\n",
            "BFGS:  141 21:58:29   -17792.140638        0.0071\n",
            "BFGS:  142 21:58:29   -17792.140654        0.0074\n",
            "BFGS:  143 21:58:29   -17792.140671        0.0064\n",
            "BFGS:  144 21:58:29   -17792.140680        0.0058\n",
            "BFGS:  145 21:58:29   -17792.140687        0.0050\n",
            "BFGS:  146 21:58:29   -17792.140690        0.0052\n",
            "BFGS:  147 21:58:29   -17792.140697        0.0042\n",
            "BFGS:  148 21:58:29   -17792.140703        0.0031\n",
            "BFGS:  149 21:58:30   -17792.140705        0.0020\n",
            "BFGS:  150 21:58:30   -17792.140705        0.0016\n",
            "BFGS:  151 21:58:30   -17792.140701        0.0015\n",
            "BFGS:  152 21:58:30   -17792.140703        0.0013\n",
            "BFGS:  153 21:58:30   -17792.140703        0.0013\n",
            "BFGS:  154 21:58:30   -17792.140705        0.0018\n",
            "BFGS:  155 21:58:30   -17792.140708        0.0021\n",
            "BFGS:  156 21:58:30   -17792.140706        0.0019\n",
            "BFGS:  157 21:58:30   -17792.140706        0.0017\n",
            "BFGS:  158 21:58:30   -17792.140707        0.0025\n",
            "BFGS:  159 21:58:30   -17792.140706        0.0035\n",
            "BFGS:  160 21:58:30   -17792.140710        0.0038\n",
            "BFGS:  161 21:58:30   -17792.140713        0.0036\n",
            "BFGS:  162 21:58:30   -17792.140716        0.0029\n",
            "BFGS:  163 21:58:30   -17792.140718        0.0027\n",
            "BFGS:  164 21:58:30   -17792.140718        0.0036\n",
            "BFGS:  165 21:58:30   -17792.140721        0.0034\n",
            "BFGS:  166 21:58:31   -17792.140723        0.0028\n",
            "BFGS:  167 21:58:31   -17792.140727        0.0028\n",
            "BFGS:  168 21:58:31   -17792.140729        0.0036\n",
            "BFGS:  169 21:58:31   -17792.140729        0.0039\n",
            "BFGS:  170 21:58:31   -17792.140731        0.0041\n",
            "BFGS:  171 21:58:31   -17792.140736        0.0048\n",
            "BFGS:  172 21:58:31   -17792.140743        0.0069\n",
            "BFGS:  173 21:58:31   -17792.140749        0.0078\n",
            "BFGS:  174 21:58:31   -17792.140754        0.0081\n",
            "BFGS:  175 21:58:31   -17792.140762        0.0053\n",
            "BFGS:  176 21:58:31   -17792.140763        0.0029\n",
            "BFGS:  177 21:58:31   -17792.140766        0.0034\n",
            "BFGS:  178 21:58:31   -17792.140765        0.0032\n",
            "BFGS:  179 21:58:31   -17792.140763        0.0024\n",
            "BFGS:  180 21:58:31   -17792.140769        0.0020\n",
            "BFGS:  181 21:58:31   -17792.140774        0.0011\n",
            "BFGS:  182 21:58:31   -17792.140766        0.0009\n",
            "BFGS:  183 21:58:31   -17792.140772        0.0009\n",
            "BFGS:  184 21:58:32   -17792.140768        0.0009\n",
            "BFGS:  185 21:58:32   -17792.140776        0.0008\n",
            "BFGS:  186 21:58:32   -17792.140773        0.0010\n",
            "BFGS:  187 21:58:32   -17792.140772        0.0009\n",
            "BFGS:  188 21:58:32   -17792.140776        0.0008\n",
            "BFGS:  189 21:58:32   -17792.140771        0.0004\n",
            "BFGS:  190 21:58:32   -17792.140769        0.0002\n",
            "BFGS:  191 21:58:32   -17792.140775        0.0003\n",
            "BFGS:  192 21:58:32   -17792.140772        0.0002\n",
            "BFGS:  193 21:58:32   -17792.140773        0.0002\n",
            "BFGS:  194 21:58:32   -17792.140771        0.0001\n",
            "BFGS:  195 21:58:32   -17792.140772        0.0001\n",
            "BFGS:  196 21:58:32   -17792.140767        0.0001\n",
            "BFGS:  197 21:58:32   -17792.140773        0.0001\n",
            "Begin minimizing 130.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:58:32   -17792.040814        1.1245\n",
            "BFGS:    1 21:58:32   -17792.052101        1.2725\n",
            "BFGS:    2 21:58:33   -17792.069795        0.2580\n",
            "BFGS:    3 21:58:33   -17792.075748        0.2215\n",
            "BFGS:    4 21:58:33   -17792.081703        0.3290\n",
            "BFGS:    5 21:58:33   -17792.086036        0.2222\n",
            "BFGS:    6 21:58:33   -17792.090775        0.1671\n",
            "BFGS:    7 21:58:33   -17792.093516        0.1561\n",
            "BFGS:    8 21:58:33   -17792.095438        0.1029\n",
            "BFGS:    9 21:58:33   -17792.097492        0.1008\n",
            "BFGS:   10 21:58:33   -17792.100417        0.1702\n",
            "BFGS:   11 21:58:33   -17792.103612        0.1661\n",
            "BFGS:   12 21:58:33   -17792.107471        0.1422\n",
            "BFGS:   13 21:58:33   -17792.111953        0.1489\n",
            "BFGS:   14 21:58:33   -17792.116041        0.1545\n",
            "BFGS:   15 21:58:33   -17792.118740        0.1302\n",
            "BFGS:   16 21:58:33   -17792.120522        0.0898\n",
            "BFGS:   17 21:58:33   -17792.122459        0.0901\n",
            "BFGS:   18 21:58:33   -17792.125054        0.1415\n",
            "BFGS:   19 21:58:34   -17792.127263        0.1277\n",
            "BFGS:   20 21:58:34   -17792.128982        0.0977\n",
            "BFGS:   21 21:58:34   -17792.130377        0.0816\n",
            "BFGS:   22 21:58:34   -17792.131653        0.1121\n",
            "BFGS:   23 21:58:34   -17792.132745        0.0979\n",
            "BFGS:   24 21:58:34   -17792.133674        0.0625\n",
            "BFGS:   25 21:58:34   -17792.134583        0.0822\n",
            "BFGS:   26 21:58:34   -17792.135694        0.1267\n",
            "BFGS:   27 21:58:34   -17792.136915        0.1216\n",
            "BFGS:   28 21:58:34   -17792.138061        0.0865\n",
            "BFGS:   29 21:58:34   -17792.139083        0.0561\n",
            "BFGS:   30 21:58:34   -17792.140015        0.0652\n",
            "BFGS:   31 21:58:34   -17792.140881        0.0947\n",
            "BFGS:   32 21:58:34   -17792.141683        0.0630\n",
            "BFGS:   33 21:58:34   -17792.142468        0.0603\n",
            "BFGS:   34 21:58:34   -17792.143263        0.0678\n",
            "BFGS:   35 21:58:34   -17792.144004        0.0743\n",
            "BFGS:   36 21:58:35   -17792.144605        0.0513\n",
            "BFGS:   37 21:58:35   -17792.145129        0.0470\n",
            "BFGS:   38 21:58:35   -17792.145683        0.0542\n",
            "BFGS:   39 21:58:35   -17792.146315        0.0711\n",
            "BFGS:   40 21:58:35   -17792.146947        0.0679\n",
            "BFGS:   41 21:58:35   -17792.147506        0.0476\n",
            "BFGS:   42 21:58:35   -17792.148024        0.0514\n",
            "BFGS:   43 21:58:35   -17792.148511        0.0535\n",
            "BFGS:   44 21:58:35   -17792.148963        0.0468\n",
            "BFGS:   45 21:58:35   -17792.149376        0.0389\n",
            "BFGS:   46 21:58:35   -17792.149742        0.0328\n",
            "BFGS:   47 21:58:35   -17792.150028        0.0349\n",
            "BFGS:   48 21:58:35   -17792.150270        0.0294\n",
            "BFGS:   49 21:58:35   -17792.150524        0.0345\n",
            "BFGS:   50 21:58:35   -17792.150913        0.0470\n",
            "BFGS:   51 21:58:36   -17792.151480        0.0584\n",
            "BFGS:   52 21:58:36   -17792.152210        0.0664\n",
            "BFGS:   53 21:58:36   -17792.152992        0.0663\n",
            "BFGS:   54 21:58:36   -17792.153814        0.0637\n",
            "BFGS:   55 21:58:36   -17792.154723        0.0975\n",
            "BFGS:   56 21:58:36   -17792.155685        0.0990\n",
            "BFGS:   57 21:58:36   -17792.156593        0.0670\n",
            "BFGS:   58 21:58:36   -17792.157404        0.0724\n",
            "BFGS:   59 21:58:36   -17792.158241        0.0851\n",
            "BFGS:   60 21:58:36   -17792.159343        0.1159\n",
            "BFGS:   61 21:58:36   -17792.160803        0.1331\n",
            "BFGS:   62 21:58:36   -17792.162527        0.1101\n",
            "BFGS:   63 21:58:36   -17792.163922        0.1104\n",
            "BFGS:   64 21:58:36   -17792.165230        0.1019\n",
            "BFGS:   65 21:58:36   -17792.166214        0.1039\n",
            "BFGS:   66 21:58:36   -17792.167532        0.0755\n",
            "BFGS:   67 21:58:36   -17792.168258        0.0689\n",
            "BFGS:   68 21:58:37   -17792.169292        0.0452\n",
            "BFGS:   69 21:58:37   -17792.170033        0.0447\n",
            "BFGS:   70 21:58:37   -17792.170677        0.0511\n",
            "BFGS:   71 21:58:37   -17792.171471        0.0579\n",
            "BFGS:   72 21:58:37   -17792.172387        0.0607\n",
            "BFGS:   73 21:58:37   -17792.173322        0.0647\n",
            "BFGS:   74 21:58:37   -17792.174228        0.0813\n",
            "BFGS:   75 21:58:37   -17792.175179        0.0653\n",
            "BFGS:   76 21:58:37   -17792.176206        0.0625\n",
            "BFGS:   77 21:58:37   -17792.176985        0.0561\n",
            "BFGS:   78 21:58:37   -17792.177949        0.0688\n",
            "BFGS:   79 21:58:37   -17792.178855        0.0700\n",
            "BFGS:   80 21:58:37   -17792.179723        0.0492\n",
            "BFGS:   81 21:58:37   -17792.180349        0.0409\n",
            "BFGS:   82 21:58:37   -17792.180737        0.0446\n",
            "BFGS:   83 21:58:37   -17792.181043        0.0403\n",
            "BFGS:   84 21:58:38   -17792.181370        0.0416\n",
            "BFGS:   85 21:58:38   -17792.181862        0.0396\n",
            "BFGS:   86 21:58:38   -17792.182339        0.0439\n",
            "BFGS:   87 21:58:38   -17792.182844        0.0483\n",
            "BFGS:   88 21:58:38   -17792.183388        0.0493\n",
            "BFGS:   89 21:58:38   -17792.183994        0.0466\n",
            "BFGS:   90 21:58:38   -17792.184605        0.0478\n",
            "BFGS:   91 21:58:38   -17792.185186        0.0514\n",
            "BFGS:   92 21:58:38   -17792.185709        0.0458\n",
            "BFGS:   93 21:58:38   -17792.186152        0.0372\n",
            "BFGS:   94 21:58:38   -17792.186446        0.0428\n",
            "BFGS:   95 21:58:38   -17792.186714        0.0435\n",
            "BFGS:   96 21:58:38   -17792.186958        0.0340\n",
            "BFGS:   97 21:58:39   -17792.187267        0.0372\n",
            "BFGS:   98 21:58:39   -17792.187576        0.0438\n",
            "BFGS:   99 21:58:39   -17792.187968        0.0387\n",
            "BFGS:  100 21:58:39   -17792.188231        0.0264\n",
            "BFGS:  101 21:58:39   -17792.188416        0.0251\n",
            "BFGS:  102 21:58:39   -17792.188583        0.0232\n",
            "BFGS:  103 21:58:39   -17792.188787        0.0350\n",
            "BFGS:  104 21:58:39   -17792.188993        0.0227\n",
            "BFGS:  105 21:58:39   -17792.189166        0.0247\n",
            "BFGS:  106 21:58:40   -17792.189297        0.0247\n",
            "BFGS:  107 21:58:40   -17792.189438        0.0240\n",
            "BFGS:  108 21:58:40   -17792.189586        0.0233\n",
            "BFGS:  109 21:58:40   -17792.189718        0.0194\n",
            "BFGS:  110 21:58:40   -17792.189840        0.0246\n",
            "BFGS:  111 21:58:40   -17792.189987        0.0236\n",
            "BFGS:  112 21:58:40   -17792.190159        0.0330\n",
            "BFGS:  113 21:58:40   -17792.190373        0.0249\n",
            "BFGS:  114 21:58:40   -17792.190604        0.0255\n",
            "BFGS:  115 21:58:41   -17792.190741        0.0238\n",
            "BFGS:  116 21:58:41   -17792.190912        0.0235\n",
            "BFGS:  117 21:58:41   -17792.191153        0.0297\n",
            "BFGS:  118 21:58:41   -17792.191480        0.0394\n",
            "BFGS:  119 21:58:41   -17792.191825        0.0391\n",
            "BFGS:  120 21:58:41   -17792.192100        0.0322\n",
            "BFGS:  121 21:58:41   -17792.192282        0.0236\n",
            "BFGS:  122 21:58:41   -17792.192431        0.0206\n",
            "BFGS:  123 21:58:42   -17792.192588        0.0214\n",
            "BFGS:  124 21:58:42   -17792.192752        0.0303\n",
            "BFGS:  125 21:58:42   -17792.192913        0.0318\n",
            "BFGS:  126 21:58:42   -17792.193092        0.0293\n",
            "BFGS:  127 21:58:42   -17792.193318        0.0227\n",
            "BFGS:  128 21:58:42   -17792.193522        0.0262\n",
            "BFGS:  129 21:58:42   -17792.193730        0.0354\n",
            "BFGS:  130 21:58:42   -17792.193935        0.0259\n",
            "BFGS:  131 21:58:43   -17792.194155        0.0274\n",
            "BFGS:  132 21:58:43   -17792.194393        0.0240\n",
            "BFGS:  133 21:58:43   -17792.194604        0.0255\n",
            "BFGS:  134 21:58:43   -17792.194768        0.0240\n",
            "BFGS:  135 21:58:43   -17792.194910        0.0261\n",
            "BFGS:  136 21:58:43   -17792.195088        0.0249\n",
            "BFGS:  137 21:58:43   -17792.195299        0.0277\n",
            "BFGS:  138 21:58:43   -17792.195465        0.0257\n",
            "BFGS:  139 21:58:43   -17792.195568        0.0235\n",
            "BFGS:  140 21:58:44   -17792.195629        0.0237\n",
            "BFGS:  141 21:58:44   -17792.195672        0.0161\n",
            "BFGS:  142 21:58:44   -17792.195695        0.0071\n",
            "BFGS:  143 21:58:44   -17792.195709        0.0088\n",
            "BFGS:  144 21:58:44   -17792.195721        0.0084\n",
            "BFGS:  145 21:58:44   -17792.195739        0.0103\n",
            "BFGS:  146 21:58:44   -17792.195752        0.0086\n",
            "BFGS:  147 21:58:44   -17792.195759        0.0056\n",
            "BFGS:  148 21:58:44   -17792.195760        0.0049\n",
            "BFGS:  149 21:58:44   -17792.195762        0.0054\n",
            "BFGS:  150 21:58:45   -17792.195771        0.0051\n",
            "BFGS:  151 21:58:45   -17792.195778        0.0037\n",
            "BFGS:  152 21:58:45   -17792.195773        0.0028\n",
            "BFGS:  153 21:58:45   -17792.195784        0.0029\n",
            "BFGS:  154 21:58:45   -17792.195783        0.0025\n",
            "BFGS:  155 21:58:45   -17792.195788        0.0024\n",
            "BFGS:  156 21:58:45   -17792.195786        0.0022\n",
            "BFGS:  157 21:58:45   -17792.195786        0.0028\n",
            "BFGS:  158 21:58:46   -17792.195789        0.0026\n",
            "BFGS:  159 21:58:46   -17792.195789        0.0018\n",
            "BFGS:  160 21:58:46   -17792.195790        0.0015\n",
            "BFGS:  161 21:58:46   -17792.195790        0.0010\n",
            "BFGS:  162 21:58:46   -17792.195791        0.0008\n",
            "BFGS:  163 21:58:46   -17792.195795        0.0006\n",
            "BFGS:  164 21:58:46   -17792.195791        0.0007\n",
            "BFGS:  165 21:58:46   -17792.195790        0.0007\n",
            "BFGS:  166 21:58:46   -17792.195786        0.0006\n",
            "BFGS:  167 21:58:47   -17792.195790        0.0007\n",
            "BFGS:  168 21:58:47   -17792.195793        0.0008\n",
            "BFGS:  169 21:58:47   -17792.195786        0.0008\n",
            "BFGS:  170 21:58:47   -17792.195790        0.0007\n",
            "BFGS:  171 21:58:47   -17792.195788        0.0009\n",
            "BFGS:  172 21:58:47   -17792.195790        0.0013\n",
            "BFGS:  173 21:58:47   -17792.195788        0.0010\n",
            "BFGS:  174 21:58:47   -17792.195792        0.0016\n",
            "BFGS:  175 21:58:47   -17792.195793        0.0022\n",
            "BFGS:  176 21:58:48   -17792.195790        0.0022\n",
            "BFGS:  177 21:58:48   -17792.195797        0.0019\n",
            "BFGS:  178 21:58:48   -17792.195796        0.0020\n",
            "BFGS:  179 21:58:48   -17792.195795        0.0019\n",
            "BFGS:  180 21:58:48   -17792.195798        0.0019\n",
            "BFGS:  181 21:58:48   -17792.195796        0.0029\n",
            "BFGS:  182 21:58:48   -17792.195797        0.0026\n",
            "BFGS:  183 21:58:48   -17792.195801        0.0016\n",
            "BFGS:  184 21:58:49   -17792.195803        0.0014\n",
            "BFGS:  185 21:58:49   -17792.195798        0.0015\n",
            "BFGS:  186 21:58:49   -17792.195801        0.0022\n",
            "BFGS:  187 21:58:49   -17792.195802        0.0022\n",
            "BFGS:  188 21:58:49   -17792.195804        0.0016\n",
            "BFGS:  189 21:58:49   -17792.195802        0.0011\n",
            "BFGS:  190 21:58:49   -17792.195805        0.0006\n",
            "BFGS:  191 21:58:49   -17792.195803        0.0006\n",
            "BFGS:  192 21:58:49   -17792.195803        0.0005\n",
            "BFGS:  193 21:58:50   -17792.195799        0.0005\n",
            "BFGS:  194 21:58:50   -17792.195803        0.0004\n",
            "BFGS:  195 21:58:50   -17792.195802        0.0003\n",
            "BFGS:  196 21:58:50   -17792.195797        0.0002\n",
            "BFGS:  197 21:58:50   -17792.195804        0.0001\n",
            "BFGS:  198 21:58:50   -17792.195803        0.0002\n",
            "BFGS:  199 21:58:50   -17792.195803        0.0001\n",
            "BFGS:  200 21:58:50   -17792.195799        0.0001\n",
            "Begin minimizing 140.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:58:50   -17792.085668        1.1289\n",
            "BFGS:    1 21:58:51   -17792.097039        1.2484\n",
            "BFGS:    2 21:58:51   -17792.113250        0.2552\n",
            "BFGS:    3 21:58:51   -17792.118641        0.2257\n",
            "BFGS:    4 21:58:51   -17792.123974        0.2785\n",
            "BFGS:    5 21:58:51   -17792.128131        0.2051\n",
            "BFGS:    6 21:58:51   -17792.132709        0.1738\n",
            "BFGS:    7 21:58:51   -17792.135661        0.1667\n",
            "BFGS:    8 21:58:51   -17792.137800        0.1036\n",
            "BFGS:    9 21:58:52   -17792.140158        0.1079\n",
            "BFGS:   10 21:58:52   -17792.143610        0.1786\n",
            "BFGS:   11 21:58:52   -17792.147334        0.1759\n",
            "BFGS:   12 21:58:52   -17792.151540        0.1376\n",
            "BFGS:   13 21:58:52   -17792.156016        0.1452\n",
            "BFGS:   14 21:58:52   -17792.159785        0.1316\n",
            "BFGS:   15 21:58:52   -17792.162123        0.1302\n",
            "BFGS:   16 21:58:52   -17792.163702        0.0857\n",
            "BFGS:   17 21:58:53   -17792.165506        0.0887\n",
            "BFGS:   18 21:58:53   -17792.167838        0.1354\n",
            "BFGS:   19 21:58:53   -17792.169736        0.1083\n",
            "BFGS:   20 21:58:53   -17792.171112        0.0850\n",
            "BFGS:   21 21:58:53   -17792.172177        0.0719\n",
            "BFGS:   22 21:58:53   -17792.173181        0.1099\n",
            "BFGS:   23 21:58:53   -17792.174136        0.0964\n",
            "BFGS:   24 21:58:53   -17792.175023        0.0604\n",
            "BFGS:   25 21:58:54   -17792.175943        0.0786\n",
            "BFGS:   26 21:58:54   -17792.177001        0.1191\n",
            "BFGS:   27 21:58:54   -17792.178105        0.1149\n",
            "BFGS:   28 21:58:54   -17792.179148        0.0783\n",
            "BFGS:   29 21:58:54   -17792.180175        0.0647\n",
            "BFGS:   30 21:58:54   -17792.181209        0.0764\n",
            "BFGS:   31 21:58:54   -17792.182138        0.0912\n",
            "BFGS:   32 21:58:54   -17792.182915        0.0619\n",
            "BFGS:   33 21:58:54   -17792.183619        0.0551\n",
            "BFGS:   34 21:58:55   -17792.184321        0.0544\n",
            "BFGS:   35 21:58:55   -17792.184980        0.0718\n",
            "BFGS:   36 21:58:55   -17792.185529        0.0409\n",
            "BFGS:   37 21:58:55   -17792.186010        0.0498\n",
            "BFGS:   38 21:58:55   -17792.186540        0.0537\n",
            "BFGS:   39 21:58:55   -17792.187174        0.0621\n",
            "BFGS:   40 21:58:55   -17792.187807        0.0647\n",
            "BFGS:   41 21:58:55   -17792.188354        0.0466\n",
            "BFGS:   42 21:58:56   -17792.188824        0.0442\n",
            "BFGS:   43 21:58:56   -17792.189296        0.0509\n",
            "BFGS:   44 21:58:56   -17792.189768        0.0477\n",
            "BFGS:   45 21:58:56   -17792.190222        0.0456\n",
            "BFGS:   46 21:58:56   -17792.190602        0.0352\n",
            "BFGS:   47 21:58:56   -17792.190880        0.0341\n",
            "BFGS:   48 21:58:56   -17792.191127        0.0298\n",
            "BFGS:   49 21:58:56   -17792.191421        0.0348\n",
            "BFGS:   50 21:58:56   -17792.191882        0.0491\n",
            "BFGS:   51 21:58:57   -17792.192575        0.0653\n",
            "BFGS:   52 21:58:57   -17792.193430        0.0780\n",
            "BFGS:   53 21:58:57   -17792.194271        0.0705\n",
            "BFGS:   54 21:58:57   -17792.195033        0.0534\n",
            "BFGS:   55 21:58:57   -17792.195831        0.0847\n",
            "BFGS:   56 21:58:57   -17792.196719        0.0884\n",
            "BFGS:   57 21:58:57   -17792.197639        0.0771\n",
            "BFGS:   58 21:58:57   -17792.198507        0.0621\n",
            "BFGS:   59 21:58:57   -17792.199352        0.0787\n",
            "BFGS:   60 21:58:58   -17792.200317        0.0996\n",
            "BFGS:   61 21:58:58   -17792.201483        0.1029\n",
            "BFGS:   62 21:58:58   -17792.202852        0.0977\n",
            "BFGS:   63 21:58:58   -17792.204201        0.0873\n",
            "BFGS:   64 21:58:58   -17792.205447        0.1117\n",
            "BFGS:   65 21:58:58   -17792.206370        0.0857\n",
            "BFGS:   66 21:58:58   -17792.207301        0.0615\n",
            "BFGS:   67 21:58:58   -17792.207869        0.0560\n",
            "BFGS:   68 21:58:58   -17792.208534        0.0557\n",
            "BFGS:   69 21:58:59   -17792.209462        0.0542\n",
            "BFGS:   70 21:58:59   -17792.210349        0.0600\n",
            "BFGS:   71 21:58:59   -17792.211310        0.0673\n",
            "BFGS:   72 21:58:59   -17792.212388        0.0630\n",
            "BFGS:   73 21:58:59   -17792.213628        0.0663\n",
            "BFGS:   74 21:58:59   -17792.214949        0.0780\n",
            "BFGS:   75 21:58:59   -17792.216192        0.0743\n",
            "BFGS:   76 21:58:59   -17792.217243        0.1056\n",
            "BFGS:   77 21:58:59   -17792.218412        0.0870\n",
            "BFGS:   78 21:58:59   -17792.219683        0.0530\n",
            "BFGS:   79 21:58:59   -17792.220604        0.0614\n",
            "BFGS:   80 21:58:59   -17792.221603        0.0553\n",
            "BFGS:   81 21:58:59   -17792.222339        0.0571\n",
            "BFGS:   82 21:58:59   -17792.222958        0.0447\n",
            "BFGS:   83 21:59:00   -17792.223468        0.0461\n",
            "BFGS:   84 21:59:00   -17792.223954        0.0507\n",
            "BFGS:   85 21:59:00   -17792.224428        0.0465\n",
            "BFGS:   86 21:59:00   -17792.224858        0.0475\n",
            "BFGS:   87 21:59:00   -17792.225296        0.0454\n",
            "BFGS:   88 21:59:00   -17792.225812        0.0533\n",
            "BFGS:   89 21:59:00   -17792.226352        0.0749\n",
            "BFGS:   90 21:59:00   -17792.226864        0.0865\n",
            "BFGS:   91 21:59:00   -17792.227659        0.0720\n",
            "BFGS:   92 21:59:00   -17792.228645        0.0530\n",
            "BFGS:   93 21:59:00   -17792.229348        0.0634\n",
            "BFGS:   94 21:59:00   -17792.230426        0.0674\n",
            "BFGS:   95 21:59:00   -17792.231447        0.0657\n",
            "BFGS:   96 21:59:00   -17792.231728        0.0731\n",
            "BFGS:   97 21:59:00   -17792.232596        0.0496\n",
            "BFGS:   98 21:59:00   -17792.233177        0.0457\n",
            "BFGS:   99 21:59:00   -17792.234191        0.0693\n",
            "BFGS:  100 21:59:00   -17792.234578        0.0535\n",
            "BFGS:  101 21:59:01   -17792.235084        0.0516\n",
            "BFGS:  102 21:59:01   -17792.235840        0.0357\n",
            "BFGS:  103 21:59:01   -17792.236090        0.0332\n",
            "BFGS:  104 21:59:01   -17792.236474        0.0283\n",
            "BFGS:  105 21:59:01   -17792.236667        0.0262\n",
            "BFGS:  106 21:59:01   -17792.236810        0.0354\n",
            "BFGS:  107 21:59:01   -17792.236965        0.0283\n",
            "BFGS:  108 21:59:01   -17792.237119        0.0224\n",
            "BFGS:  109 21:59:01   -17792.237239        0.0179\n",
            "BFGS:  110 21:59:01   -17792.237304        0.0159\n",
            "BFGS:  111 21:59:01   -17792.237358        0.0160\n",
            "BFGS:  112 21:59:01   -17792.237426        0.0150\n",
            "BFGS:  113 21:59:01   -17792.237499        0.0166\n",
            "BFGS:  114 21:59:02   -17792.237573        0.0238\n",
            "BFGS:  115 21:59:02   -17792.237674        0.0288\n",
            "BFGS:  116 21:59:02   -17792.237785        0.0208\n",
            "BFGS:  117 21:59:02   -17792.237899        0.0236\n",
            "BFGS:  118 21:59:02   -17792.238012        0.0237\n",
            "BFGS:  119 21:59:02   -17792.238140        0.0277\n",
            "BFGS:  120 21:59:02   -17792.238297        0.0269\n",
            "BFGS:  121 21:59:02   -17792.238473        0.0243\n",
            "BFGS:  122 21:59:02   -17792.238610        0.0246\n",
            "BFGS:  123 21:59:03   -17792.238714        0.0285\n",
            "BFGS:  124 21:59:03   -17792.238819        0.0322\n",
            "BFGS:  125 21:59:03   -17792.238973        0.0303\n",
            "BFGS:  126 21:59:03   -17792.239169        0.0338\n",
            "BFGS:  127 21:59:03   -17792.239361        0.0355\n",
            "BFGS:  128 21:59:03   -17792.239527        0.0372\n",
            "BFGS:  129 21:59:03   -17792.239675        0.0251\n",
            "BFGS:  130 21:59:03   -17792.239857        0.0283\n",
            "BFGS:  131 21:59:03   -17792.240047        0.0246\n",
            "BFGS:  132 21:59:04   -17792.240217        0.0281\n",
            "BFGS:  133 21:59:04   -17792.240345        0.0262\n",
            "BFGS:  134 21:59:04   -17792.240454        0.0222\n",
            "BFGS:  135 21:59:04   -17792.240571        0.0241\n",
            "BFGS:  136 21:59:04   -17792.240689        0.0236\n",
            "BFGS:  137 21:59:04   -17792.240803        0.0236\n",
            "BFGS:  138 21:59:04   -17792.240920        0.0233\n",
            "BFGS:  139 21:59:04   -17792.241043        0.0266\n",
            "BFGS:  140 21:59:04   -17792.241166        0.0237\n",
            "BFGS:  141 21:59:05   -17792.241262        0.0170\n",
            "BFGS:  142 21:59:05   -17792.241322        0.0131\n",
            "BFGS:  143 21:59:05   -17792.241356        0.0111\n",
            "BFGS:  144 21:59:05   -17792.241385        0.0093\n",
            "BFGS:  145 21:59:05   -17792.241400        0.0079\n",
            "BFGS:  146 21:59:05   -17792.241418        0.0089\n",
            "BFGS:  147 21:59:05   -17792.241435        0.0094\n",
            "BFGS:  148 21:59:05   -17792.241444        0.0079\n",
            "BFGS:  149 21:59:06   -17792.241455        0.0064\n",
            "BFGS:  150 21:59:06   -17792.241461        0.0047\n",
            "BFGS:  151 21:59:06   -17792.241469        0.0055\n",
            "BFGS:  152 21:59:06   -17792.241472        0.0056\n",
            "BFGS:  153 21:59:06   -17792.241479        0.0038\n",
            "BFGS:  154 21:59:06   -17792.241483        0.0041\n",
            "BFGS:  155 21:59:06   -17792.241489        0.0041\n",
            "BFGS:  156 21:59:06   -17792.241489        0.0055\n",
            "BFGS:  157 21:59:06   -17792.241490        0.0045\n",
            "BFGS:  158 21:59:06   -17792.241494        0.0033\n",
            "BFGS:  159 21:59:07   -17792.241499        0.0026\n",
            "BFGS:  160 21:59:07   -17792.241498        0.0022\n",
            "BFGS:  161 21:59:07   -17792.241497        0.0020\n",
            "BFGS:  162 21:59:07   -17792.241496        0.0013\n",
            "BFGS:  163 21:59:07   -17792.241498        0.0013\n",
            "BFGS:  164 21:59:07   -17792.241499        0.0012\n",
            "BFGS:  165 21:59:07   -17792.241496        0.0008\n",
            "BFGS:  166 21:59:07   -17792.241499        0.0006\n",
            "BFGS:  167 21:59:08   -17792.241500        0.0007\n",
            "BFGS:  168 21:59:08   -17792.241497        0.0009\n",
            "BFGS:  169 21:59:08   -17792.241500        0.0009\n",
            "BFGS:  170 21:59:08   -17792.241498        0.0008\n",
            "BFGS:  171 21:59:08   -17792.241502        0.0009\n",
            "BFGS:  172 21:59:08   -17792.241500        0.0009\n",
            "BFGS:  173 21:59:08   -17792.241501        0.0013\n",
            "BFGS:  174 21:59:08   -17792.241500        0.0012\n",
            "BFGS:  175 21:59:09   -17792.241502        0.0015\n",
            "BFGS:  176 21:59:09   -17792.241501        0.0018\n",
            "BFGS:  177 21:59:09   -17792.241508        0.0020\n",
            "BFGS:  178 21:59:09   -17792.241504        0.0024\n",
            "BFGS:  179 21:59:09   -17792.241504        0.0025\n",
            "BFGS:  180 21:59:09   -17792.241504        0.0016\n",
            "BFGS:  181 21:59:09   -17792.241503        0.0016\n",
            "BFGS:  182 21:59:09   -17792.241507        0.0019\n",
            "BFGS:  183 21:59:09   -17792.241504        0.0022\n",
            "BFGS:  184 21:59:10   -17792.241509        0.0029\n",
            "BFGS:  185 21:59:10   -17792.241506        0.0025\n",
            "BFGS:  186 21:59:10   -17792.241511        0.0019\n",
            "BFGS:  187 21:59:10   -17792.241513        0.0019\n",
            "BFGS:  188 21:59:10   -17792.241512        0.0016\n",
            "BFGS:  189 21:59:10   -17792.241513        0.0018\n",
            "BFGS:  190 21:59:10   -17792.241515        0.0016\n",
            "BFGS:  191 21:59:10   -17792.241513        0.0008\n",
            "BFGS:  192 21:59:10   -17792.241513        0.0007\n",
            "BFGS:  193 21:59:11   -17792.241517        0.0007\n",
            "BFGS:  194 21:59:11   -17792.241513        0.0006\n",
            "BFGS:  195 21:59:11   -17792.241517        0.0004\n",
            "BFGS:  196 21:59:11   -17792.241509        0.0003\n",
            "BFGS:  197 21:59:11   -17792.241514        0.0002\n",
            "BFGS:  198 21:59:11   -17792.241515        0.0001\n",
            "BFGS:  199 21:59:11   -17792.241513        0.0002\n",
            "BFGS:  200 21:59:11   -17792.241517        0.0001\n",
            "BFGS:  201 21:59:11   -17792.241517        0.0001\n",
            "BFGS:  202 21:59:12   -17792.241518        0.0001\n",
            "Begin minimizing 150.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:59:12   -17792.115576        1.1428\n",
            "BFGS:    1 21:59:12   -17792.127185        1.2422\n",
            "BFGS:    2 21:59:12   -17792.142489        0.2549\n",
            "BFGS:    3 21:59:12   -17792.147499        0.2301\n",
            "BFGS:    4 21:59:12   -17792.152627        0.2443\n",
            "BFGS:    5 21:59:12   -17792.156917        0.1872\n",
            "BFGS:    6 21:59:12   -17792.161282        0.1727\n",
            "BFGS:    7 21:59:12   -17792.164551        0.1657\n",
            "BFGS:    8 21:59:13   -17792.166860        0.0997\n",
            "BFGS:    9 21:59:13   -17792.169380        0.1085\n",
            "BFGS:   10 21:59:13   -17792.173041        0.1763\n",
            "BFGS:   11 21:59:13   -17792.176845        0.1676\n",
            "BFGS:   12 21:59:13   -17792.180802        0.1195\n",
            "BFGS:   13 21:59:13   -17792.184830        0.1348\n",
            "BFGS:   14 21:59:13   -17792.188117        0.1148\n",
            "BFGS:   15 21:59:13   -17792.190169        0.1247\n",
            "BFGS:   16 21:59:14   -17792.191609        0.0787\n",
            "BFGS:   17 21:59:14   -17792.193252        0.0897\n",
            "BFGS:   18 21:59:14   -17792.195353        0.1230\n",
            "BFGS:   19 21:59:14   -17792.197074        0.0943\n",
            "BFGS:   20 21:59:14   -17792.198294        0.0790\n",
            "BFGS:   21 21:59:14   -17792.199225        0.0747\n",
            "BFGS:   22 21:59:14   -17792.200120        0.1080\n",
            "BFGS:   23 21:59:14   -17792.200998        0.0932\n",
            "BFGS:   24 21:59:14   -17792.201840        0.0711\n",
            "BFGS:   25 21:59:14   -17792.202697        0.0702\n",
            "BFGS:   26 21:59:14   -17792.203676        0.1109\n",
            "BFGS:   27 21:59:14   -17792.204738        0.1137\n",
            "BFGS:   28 21:59:14   -17792.205820        0.0825\n",
            "BFGS:   29 21:59:14   -17792.206949        0.0663\n",
            "BFGS:   30 21:59:14   -17792.208051        0.0735\n",
            "BFGS:   31 21:59:14   -17792.208965        0.0818\n",
            "BFGS:   32 21:59:15   -17792.209652        0.0591\n",
            "BFGS:   33 21:59:15   -17792.210245        0.0537\n",
            "BFGS:   34 21:59:15   -17792.210862        0.0544\n",
            "BFGS:   35 21:59:15   -17792.211477        0.0658\n",
            "BFGS:   36 21:59:15   -17792.211995        0.0428\n",
            "BFGS:   37 21:59:15   -17792.212481        0.0430\n",
            "BFGS:   38 21:59:15   -17792.213041        0.0571\n",
            "BFGS:   39 21:59:15   -17792.213711        0.0641\n",
            "BFGS:   40 21:59:15   -17792.214376        0.0568\n",
            "BFGS:   41 21:59:15   -17792.214934        0.0488\n",
            "BFGS:   42 21:59:15   -17792.215425        0.0455\n",
            "BFGS:   43 21:59:15   -17792.215925        0.0486\n",
            "BFGS:   44 21:59:15   -17792.216436        0.0522\n",
            "BFGS:   45 21:59:15   -17792.216881        0.0523\n",
            "BFGS:   46 21:59:15   -17792.217217        0.0383\n",
            "BFGS:   47 21:59:15   -17792.217485        0.0350\n",
            "BFGS:   48 21:59:15   -17792.217759        0.0344\n",
            "BFGS:   49 21:59:16   -17792.218130        0.0379\n",
            "BFGS:   50 21:59:16   -17792.218680        0.0464\n",
            "BFGS:   51 21:59:16   -17792.219431        0.0633\n",
            "BFGS:   52 21:59:16   -17792.220261        0.0772\n",
            "BFGS:   53 21:59:16   -17792.220999        0.0690\n",
            "BFGS:   54 21:59:16   -17792.221623        0.0463\n",
            "BFGS:   55 21:59:16   -17792.222255        0.0668\n",
            "BFGS:   56 21:59:16   -17792.222991        0.0715\n",
            "BFGS:   57 21:59:16   -17792.223778        0.0693\n",
            "BFGS:   58 21:59:16   -17792.224524        0.0532\n",
            "BFGS:   59 21:59:16   -17792.225215        0.0576\n",
            "BFGS:   60 21:59:16   -17792.225936        0.0760\n",
            "BFGS:   61 21:59:16   -17792.226744        0.0725\n",
            "BFGS:   62 21:59:16   -17792.227701        0.0866\n",
            "BFGS:   63 21:59:16   -17792.228858        0.0765\n",
            "BFGS:   64 21:59:16   -17792.230048        0.0773\n",
            "BFGS:   65 21:59:17   -17792.230920        0.0614\n",
            "BFGS:   66 21:59:17   -17792.231429        0.0717\n",
            "BFGS:   67 21:59:17   -17792.231989        0.0532\n",
            "BFGS:   68 21:59:17   -17792.232625        0.0469\n",
            "BFGS:   69 21:59:17   -17792.233428        0.0574\n",
            "BFGS:   70 21:59:17   -17792.234534        0.0796\n",
            "BFGS:   71 21:59:17   -17792.235725        0.0879\n",
            "BFGS:   72 21:59:17   -17792.236989        0.0791\n",
            "BFGS:   73 21:59:17   -17792.238408        0.0895\n",
            "BFGS:   74 21:59:17   -17792.239977        0.0887\n",
            "BFGS:   75 21:59:17   -17792.241293        0.0852\n",
            "BFGS:   76 21:59:17   -17792.242510        0.0730\n",
            "BFGS:   77 21:59:17   -17792.243454        0.0685\n",
            "BFGS:   78 21:59:17   -17792.244556        0.0652\n",
            "BFGS:   79 21:59:17   -17792.245292        0.0682\n",
            "BFGS:   80 21:59:17   -17792.246320        0.0665\n",
            "BFGS:   81 21:59:17   -17792.247038        0.0475\n",
            "BFGS:   82 21:59:17   -17792.247685        0.0483\n",
            "BFGS:   83 21:59:18   -17792.248232        0.0567\n",
            "BFGS:   84 21:59:18   -17792.248728        0.0441\n",
            "BFGS:   85 21:59:18   -17792.249224        0.0540\n",
            "BFGS:   86 21:59:18   -17792.249669        0.0438\n",
            "BFGS:   87 21:59:18   -17792.250157        0.0526\n",
            "BFGS:   88 21:59:18   -17792.250518        0.0501\n",
            "BFGS:   89 21:59:18   -17792.251243        0.0686\n",
            "BFGS:   90 21:59:18   -17792.252166        0.0968\n",
            "BFGS:   91 21:59:18   -17792.253578        0.1111\n",
            "BFGS:   92 21:59:18   -17792.255419        0.1061\n",
            "BFGS:   93 21:59:18   -17792.252705        0.1883\n",
            "BFGS:   94 21:59:18   -17792.257678        0.0826\n",
            "BFGS:   95 21:59:18   -17792.258527        0.0635\n",
            "BFGS:   96 21:59:18   -17792.259844        0.0694\n",
            "BFGS:   97 21:59:18   -17792.260540        0.0564\n",
            "BFGS:   98 21:59:19   -17792.262438        0.0627\n",
            "BFGS:   99 21:59:19   -17792.263674        0.0677\n",
            "BFGS:  100 21:59:19   -17792.264470        0.0716\n",
            "BFGS:  101 21:59:19   -17792.265170        0.0595\n",
            "BFGS:  102 21:59:19   -17792.265778        0.0620\n",
            "BFGS:  103 21:59:19   -17792.266460        0.0671\n",
            "BFGS:  104 21:59:19   -17792.266836        0.0569\n",
            "BFGS:  105 21:59:19   -17792.267373        0.0586\n",
            "BFGS:  106 21:59:19   -17792.267631        0.0376\n",
            "BFGS:  107 21:59:19   -17792.267781        0.0371\n",
            "BFGS:  108 21:59:19   -17792.267925        0.0293\n",
            "BFGS:  109 21:59:19   -17792.268023        0.0188\n",
            "BFGS:  110 21:59:19   -17792.268099        0.0162\n",
            "BFGS:  111 21:59:19   -17792.268175        0.0205\n",
            "BFGS:  112 21:59:19   -17792.268272        0.0196\n",
            "BFGS:  113 21:59:19   -17792.268390        0.0218\n",
            "BFGS:  114 21:59:20   -17792.268511        0.0235\n",
            "BFGS:  115 21:59:20   -17792.268622        0.0214\n",
            "BFGS:  116 21:59:20   -17792.268720        0.0281\n",
            "BFGS:  117 21:59:20   -17792.268804        0.0181\n",
            "BFGS:  118 21:59:20   -17792.268870        0.0166\n",
            "BFGS:  119 21:59:20   -17792.268913        0.0174\n",
            "BFGS:  120 21:59:20   -17792.268952        0.0139\n",
            "BFGS:  121 21:59:20   -17792.268988        0.0119\n",
            "BFGS:  122 21:59:20   -17792.269022        0.0138\n",
            "BFGS:  123 21:59:20   -17792.269058        0.0117\n",
            "BFGS:  124 21:59:20   -17792.269092        0.0128\n",
            "BFGS:  125 21:59:20   -17792.269134        0.0128\n",
            "BFGS:  126 21:59:20   -17792.269173        0.0143\n",
            "BFGS:  127 21:59:20   -17792.269215        0.0128\n",
            "BFGS:  128 21:59:20   -17792.269251        0.0115\n",
            "BFGS:  129 21:59:20   -17792.269288        0.0115\n",
            "BFGS:  130 21:59:21   -17792.269321        0.0137\n",
            "BFGS:  131 21:59:21   -17792.269356        0.0160\n",
            "BFGS:  132 21:59:21   -17792.269383        0.0152\n",
            "BFGS:  133 21:59:21   -17792.269421        0.0137\n",
            "BFGS:  134 21:59:21   -17792.269460        0.0119\n",
            "BFGS:  135 21:59:21   -17792.269512        0.0146\n",
            "BFGS:  136 21:59:21   -17792.269581        0.0172\n",
            "BFGS:  137 21:59:21   -17792.269658        0.0183\n",
            "BFGS:  138 21:59:21   -17792.269759        0.0202\n",
            "BFGS:  139 21:59:21   -17792.269861        0.0197\n",
            "BFGS:  140 21:59:21   -17792.269975        0.0190\n",
            "BFGS:  141 21:59:21   -17792.270080        0.0175\n",
            "BFGS:  142 21:59:21   -17792.270190        0.0217\n",
            "BFGS:  143 21:59:21   -17792.270294        0.0219\n",
            "BFGS:  144 21:59:21   -17792.270387        0.0173\n",
            "BFGS:  145 21:59:21   -17792.270449        0.0142\n",
            "BFGS:  146 21:59:21   -17792.270497        0.0111\n",
            "BFGS:  147 21:59:22   -17792.270535        0.0113\n",
            "BFGS:  148 21:59:22   -17792.270576        0.0126\n",
            "BFGS:  149 21:59:22   -17792.270607        0.0095\n",
            "BFGS:  150 21:59:22   -17792.270636        0.0101\n",
            "BFGS:  151 21:59:22   -17792.270661        0.0112\n",
            "BFGS:  152 21:59:22   -17792.270691        0.0100\n",
            "BFGS:  153 21:59:22   -17792.270721        0.0089\n",
            "BFGS:  154 21:59:22   -17792.270747        0.0087\n",
            "BFGS:  155 21:59:22   -17792.270768        0.0064\n",
            "BFGS:  156 21:59:22   -17792.270782        0.0071\n",
            "BFGS:  157 21:59:22   -17792.270794        0.0063\n",
            "BFGS:  158 21:59:22   -17792.270803        0.0041\n",
            "BFGS:  159 21:59:22   -17792.270811        0.0043\n",
            "BFGS:  160 21:59:22   -17792.270812        0.0046\n",
            "BFGS:  161 21:59:22   -17792.270812        0.0039\n",
            "BFGS:  162 21:59:22   -17792.270817        0.0026\n",
            "BFGS:  163 21:59:23   -17792.270818        0.0015\n",
            "BFGS:  164 21:59:23   -17792.270817        0.0015\n",
            "BFGS:  165 21:59:23   -17792.270817        0.0018\n",
            "BFGS:  166 21:59:23   -17792.270822        0.0019\n",
            "BFGS:  167 21:59:23   -17792.270821        0.0017\n",
            "BFGS:  168 21:59:23   -17792.270820        0.0018\n",
            "BFGS:  169 21:59:23   -17792.270820        0.0017\n",
            "BFGS:  170 21:59:23   -17792.270825        0.0016\n",
            "BFGS:  171 21:59:23   -17792.270824        0.0014\n",
            "BFGS:  172 21:59:23   -17792.270825        0.0013\n",
            "BFGS:  173 21:59:23   -17792.270825        0.0015\n",
            "BFGS:  174 21:59:23   -17792.270826        0.0020\n",
            "BFGS:  175 21:59:23   -17792.270827        0.0021\n",
            "BFGS:  176 21:59:23   -17792.270833        0.0025\n",
            "BFGS:  177 21:59:23   -17792.270835        0.0029\n",
            "BFGS:  178 21:59:23   -17792.270833        0.0028\n",
            "BFGS:  179 21:59:23   -17792.270836        0.0034\n",
            "BFGS:  180 21:59:23   -17792.270841        0.0036\n",
            "BFGS:  181 21:59:24   -17792.270847        0.0045\n",
            "BFGS:  182 21:59:24   -17792.270851        0.0044\n",
            "BFGS:  183 21:59:24   -17792.270858        0.0038\n",
            "BFGS:  184 21:59:24   -17792.270858        0.0042\n",
            "BFGS:  185 21:59:24   -17792.270863        0.0043\n",
            "BFGS:  186 21:59:24   -17792.270865        0.0039\n",
            "BFGS:  187 21:59:24   -17792.270872        0.0032\n",
            "BFGS:  188 21:59:24   -17792.270876        0.0027\n",
            "BFGS:  189 21:59:24   -17792.270875        0.0019\n",
            "BFGS:  190 21:59:24   -17792.270874        0.0018\n",
            "BFGS:  191 21:59:24   -17792.270877        0.0018\n",
            "BFGS:  192 21:59:24   -17792.270878        0.0013\n",
            "BFGS:  193 21:59:25   -17792.270880        0.0012\n",
            "BFGS:  194 21:59:25   -17792.270881        0.0008\n",
            "BFGS:  195 21:59:25   -17792.270877        0.0005\n",
            "BFGS:  196 21:59:25   -17792.270880        0.0005\n",
            "BFGS:  197 21:59:25   -17792.270875        0.0005\n",
            "BFGS:  198 21:59:25   -17792.270880        0.0005\n",
            "BFGS:  199 21:59:25   -17792.270880        0.0004\n",
            "BFGS:  200 21:59:25   -17792.270878        0.0003\n",
            "BFGS:  201 21:59:25   -17792.270878        0.0002\n",
            "BFGS:  202 21:59:26   -17792.270877        0.0002\n",
            "BFGS:  203 21:59:26   -17792.270880        0.0002\n",
            "BFGS:  204 21:59:26   -17792.270880        0.0002\n",
            "BFGS:  205 21:59:26   -17792.270880        0.0002\n",
            "BFGS:  206 21:59:26   -17792.270880        0.0001\n",
            "Begin minimizing 160.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:59:26   -17792.125407        1.1599\n",
            "BFGS:    1 21:59:26   -17792.138168        1.2224\n",
            "BFGS:    2 21:59:26   -17792.152869        0.2483\n",
            "BFGS:    3 21:59:26   -17792.158003        0.2265\n",
            "BFGS:    4 21:59:27   -17792.163304        0.2405\n",
            "BFGS:    5 21:59:27   -17792.167909        0.1705\n",
            "BFGS:    6 21:59:27   -17792.172080        0.1739\n",
            "BFGS:    7 21:59:27   -17792.175392        0.1576\n",
            "BFGS:    8 21:59:27   -17792.177688        0.0964\n",
            "BFGS:    9 21:59:27   -17792.180126        0.1158\n",
            "BFGS:   10 21:59:27   -17792.183503        0.1690\n",
            "BFGS:   11 21:59:27   -17792.186891        0.1482\n",
            "BFGS:   12 21:59:27   -17792.190263        0.1106\n",
            "BFGS:   13 21:59:28   -17792.193802        0.1309\n",
            "BFGS:   14 21:59:28   -17792.196783        0.1264\n",
            "BFGS:   15 21:59:28   -17792.198778        0.1152\n",
            "BFGS:   16 21:59:28   -17792.200274        0.0734\n",
            "BFGS:   17 21:59:28   -17792.202001        0.0983\n",
            "BFGS:   18 21:59:28   -17792.204101        0.1216\n",
            "BFGS:   19 21:59:28   -17792.205781        0.0918\n",
            "BFGS:   20 21:59:29   -17792.206906        0.0737\n",
            "BFGS:   21 21:59:29   -17792.207764        0.0767\n",
            "BFGS:   22 21:59:29   -17792.208581        0.1038\n",
            "BFGS:   23 21:59:29   -17792.209370        0.0849\n",
            "BFGS:   24 21:59:29   -17792.210084        0.0771\n",
            "BFGS:   25 21:59:29   -17792.210814        0.0661\n",
            "BFGS:   26 21:59:29   -17792.211697        0.1043\n",
            "BFGS:   27 21:59:29   -17792.212767        0.1112\n",
            "BFGS:   28 21:59:29   -17792.213978        0.0841\n",
            "BFGS:   29 21:59:30   -17792.215293        0.0731\n",
            "BFGS:   30 21:59:30   -17792.216530        0.0696\n",
            "BFGS:   31 21:59:30   -17792.217492        0.0736\n",
            "BFGS:   32 21:59:30   -17792.218168        0.0532\n",
            "BFGS:   33 21:59:30   -17792.218733        0.0510\n",
            "BFGS:   34 21:59:30   -17792.219319        0.0553\n",
            "BFGS:   35 21:59:30   -17792.219943        0.0672\n",
            "BFGS:   36 21:59:30   -17792.220525        0.0490\n",
            "BFGS:   37 21:59:30   -17792.221088        0.0524\n",
            "BFGS:   38 21:59:31   -17792.221728        0.0605\n",
            "BFGS:   39 21:59:31   -17792.222465        0.0667\n",
            "BFGS:   40 21:59:31   -17792.223147        0.0593\n",
            "BFGS:   41 21:59:31   -17792.223693        0.0498\n",
            "BFGS:   42 21:59:31   -17792.224199        0.0520\n",
            "BFGS:   43 21:59:31   -17792.224720        0.0533\n",
            "BFGS:   44 21:59:31   -17792.225248        0.0518\n",
            "BFGS:   45 21:59:31   -17792.225670        0.0524\n",
            "BFGS:   46 21:59:32   -17792.225967        0.0361\n",
            "BFGS:   47 21:59:32   -17792.226218        0.0328\n",
            "BFGS:   48 21:59:32   -17792.226509        0.0350\n",
            "BFGS:   49 21:59:32   -17792.226906        0.0378\n",
            "BFGS:   50 21:59:32   -17792.227457        0.0479\n",
            "BFGS:   51 21:59:32   -17792.228124        0.0594\n",
            "BFGS:   52 21:59:32   -17792.228770        0.0680\n",
            "BFGS:   53 21:59:32   -17792.229299        0.0619\n",
            "BFGS:   54 21:59:32   -17792.229770        0.0452\n",
            "BFGS:   55 21:59:33   -17792.230285        0.0547\n",
            "BFGS:   56 21:59:33   -17792.230911        0.0580\n",
            "BFGS:   57 21:59:33   -17792.231565        0.0581\n",
            "BFGS:   58 21:59:33   -17792.232176        0.0514\n",
            "BFGS:   59 21:59:33   -17792.232753        0.0572\n",
            "BFGS:   60 21:59:33   -17792.233354        0.0596\n",
            "BFGS:   61 21:59:33   -17792.234050        0.0686\n",
            "BFGS:   62 21:59:33   -17792.234909        0.0803\n",
            "BFGS:   63 21:59:34   -17792.235918        0.0668\n",
            "BFGS:   64 21:59:34   -17792.236920        0.0746\n",
            "BFGS:   65 21:59:34   -17792.237684        0.0586\n",
            "BFGS:   66 21:59:34   -17792.238248        0.0574\n",
            "BFGS:   67 21:59:34   -17792.238776        0.0565\n",
            "BFGS:   68 21:59:34   -17792.239514        0.0624\n",
            "BFGS:   69 21:59:34   -17792.240755        0.0770\n",
            "BFGS:   70 21:59:34   -17792.241938        0.0712\n",
            "BFGS:   71 21:59:34   -17792.242977        0.0761\n",
            "BFGS:   72 21:59:35   -17792.244049        0.0831\n",
            "BFGS:   73 21:59:35   -17792.245407        0.0931\n",
            "BFGS:   74 21:59:35   -17792.247068        0.0944\n",
            "BFGS:   75 21:59:35   -17792.248180        0.0953\n",
            "BFGS:   76 21:59:35   -17792.249330        0.0660\n",
            "BFGS:   77 21:59:35   -17792.249997        0.0582\n",
            "BFGS:   78 21:59:35   -17792.251005        0.0583\n",
            "BFGS:   79 21:59:35   -17792.251648        0.0694\n",
            "BFGS:   80 21:59:35   -17792.252735        0.0617\n",
            "BFGS:   81 21:59:36   -17792.253512        0.0617\n",
            "BFGS:   82 21:59:36   -17792.254143        0.0495\n",
            "BFGS:   83 21:59:36   -17792.254569        0.0510\n",
            "BFGS:   84 21:59:36   -17792.254920        0.0471\n",
            "BFGS:   85 21:59:36   -17792.255238        0.0408\n",
            "BFGS:   86 21:59:36   -17792.255593        0.0359\n",
            "BFGS:   87 21:59:36   -17792.256018        0.0508\n",
            "BFGS:   88 21:59:36   -17792.256556        0.0623\n",
            "BFGS:   89 21:59:36   -17792.257252        0.0671\n",
            "BFGS:   90 21:59:37   -17792.258327        0.0990\n",
            "BFGS:   91 21:59:37   -17792.259696        0.1066\n",
            "BFGS:   92 21:59:37   -17792.261052        0.0842\n",
            "BFGS:   93 21:59:37   -17792.262372        0.0710\n",
            "BFGS:   94 21:59:37   -17792.263352        0.0853\n",
            "BFGS:   95 21:59:37   -17792.263311        0.1248\n",
            "BFGS:   96 21:59:37   -17792.265012        0.0638\n",
            "BFGS:   97 21:59:37   -17792.265729        0.0511\n",
            "BFGS:   98 21:59:37   -17792.266883        0.0945\n",
            "BFGS:   99 21:59:38   -17792.267676        0.0722\n",
            "BFGS:  100 21:59:38   -17792.268589        0.0736\n",
            "BFGS:  101 21:59:38   -17792.269464        0.0484\n",
            "BFGS:  102 21:59:38   -17792.270136        0.0584\n",
            "BFGS:  103 21:59:38   -17792.270807        0.0616\n",
            "BFGS:  104 21:59:38   -17792.270828        0.1160\n",
            "BFGS:  105 21:59:38   -17792.272192        0.0806\n",
            "BFGS:  106 21:59:38   -17792.272707        0.0499\n",
            "BFGS:  107 21:59:38   -17792.273342        0.0387\n",
            "BFGS:  108 21:59:39   -17792.273539        0.0397\n",
            "BFGS:  109 21:59:39   -17792.273876        0.0496\n",
            "BFGS:  110 21:59:39   -17792.274250        0.0499\n",
            "BFGS:  111 21:59:39   -17792.274459        0.0337\n",
            "BFGS:  112 21:59:39   -17792.274814        0.0408\n",
            "BFGS:  113 21:59:39   -17792.275258        0.0575\n",
            "BFGS:  114 21:59:39   -17792.275680        0.0594\n",
            "BFGS:  115 21:59:39   -17792.276001        0.0405\n",
            "BFGS:  116 21:59:40   -17792.276268        0.0310\n",
            "BFGS:  117 21:59:40   -17792.276528        0.0447\n",
            "BFGS:  118 21:59:40   -17792.276799        0.0406\n",
            "BFGS:  119 21:59:40   -17792.277012        0.0220\n",
            "BFGS:  120 21:59:40   -17792.277107        0.0191\n",
            "BFGS:  121 21:59:40   -17792.277179        0.0190\n",
            "BFGS:  122 21:59:40   -17792.277231        0.0142\n",
            "BFGS:  123 21:59:40   -17792.277285        0.0148\n",
            "BFGS:  124 21:59:40   -17792.277332        0.0116\n",
            "BFGS:  125 21:59:41   -17792.277368        0.0122\n",
            "BFGS:  126 21:59:41   -17792.277400        0.0123\n",
            "BFGS:  127 21:59:41   -17792.277434        0.0132\n",
            "BFGS:  128 21:59:41   -17792.277478        0.0119\n",
            "BFGS:  129 21:59:41   -17792.277526        0.0145\n",
            "BFGS:  130 21:59:41   -17792.277575        0.0134\n",
            "BFGS:  131 21:59:41   -17792.277624        0.0126\n",
            "BFGS:  132 21:59:41   -17792.277671        0.0159\n",
            "BFGS:  133 21:59:42   -17792.277726        0.0174\n",
            "BFGS:  134 21:59:42   -17792.277782        0.0239\n",
            "BFGS:  135 21:59:42   -17792.277842        0.0234\n",
            "BFGS:  136 21:59:42   -17792.277920        0.0193\n",
            "BFGS:  137 21:59:42   -17792.278015        0.0208\n",
            "BFGS:  138 21:59:42   -17792.278134        0.0217\n",
            "BFGS:  139 21:59:42   -17792.278246        0.0197\n",
            "BFGS:  140 21:59:42   -17792.278381        0.0263\n",
            "BFGS:  141 21:59:43   -17792.278532        0.0263\n",
            "BFGS:  142 21:59:43   -17792.278721        0.0264\n",
            "BFGS:  143 21:59:43   -17792.278916        0.0241\n",
            "BFGS:  144 21:59:43   -17792.279086        0.0245\n",
            "BFGS:  145 21:59:43   -17792.279226        0.0256\n",
            "BFGS:  146 21:59:43   -17792.279351        0.0221\n",
            "BFGS:  147 21:59:43   -17792.279475        0.0211\n",
            "BFGS:  148 21:59:43   -17792.279595        0.0167\n",
            "BFGS:  149 21:59:43   -17792.279696        0.0171\n",
            "BFGS:  150 21:59:43   -17792.279764        0.0197\n",
            "BFGS:  151 21:59:43   -17792.279829        0.0184\n",
            "BFGS:  152 21:59:44   -17792.279908        0.0173\n",
            "BFGS:  153 21:59:44   -17792.280002        0.0177\n",
            "BFGS:  154 21:59:44   -17792.280087        0.0152\n",
            "BFGS:  155 21:59:44   -17792.280150        0.0128\n",
            "BFGS:  156 21:59:44   -17792.280181        0.0109\n",
            "BFGS:  157 21:59:44   -17792.280203        0.0100\n",
            "BFGS:  158 21:59:44   -17792.280221        0.0079\n",
            "BFGS:  159 21:59:44   -17792.280240        0.0086\n",
            "BFGS:  160 21:59:44   -17792.280261        0.0084\n",
            "BFGS:  161 21:59:44   -17792.280272        0.0066\n",
            "BFGS:  162 21:59:44   -17792.280280        0.0063\n",
            "BFGS:  163 21:59:44   -17792.280285        0.0042\n",
            "BFGS:  164 21:59:44   -17792.280290        0.0029\n",
            "BFGS:  165 21:59:44   -17792.280296        0.0025\n",
            "BFGS:  166 21:59:44   -17792.280289        0.0023\n",
            "BFGS:  167 21:59:45   -17792.280294        0.0020\n",
            "BFGS:  168 21:59:45   -17792.280294        0.0018\n",
            "BFGS:  169 21:59:45   -17792.280294        0.0015\n",
            "BFGS:  170 21:59:45   -17792.280297        0.0011\n",
            "BFGS:  171 21:59:45   -17792.280296        0.0013\n",
            "BFGS:  172 21:59:45   -17792.280301        0.0013\n",
            "BFGS:  173 21:59:45   -17792.280296        0.0018\n",
            "BFGS:  174 21:59:45   -17792.280298        0.0022\n",
            "BFGS:  175 21:59:45   -17792.280300        0.0029\n",
            "BFGS:  176 21:59:45   -17792.280302        0.0032\n",
            "BFGS:  177 21:59:45   -17792.280308        0.0031\n",
            "BFGS:  178 21:59:45   -17792.280309        0.0030\n",
            "BFGS:  179 21:59:45   -17792.280314        0.0031\n",
            "BFGS:  180 21:59:45   -17792.280316        0.0039\n",
            "BFGS:  181 21:59:45   -17792.280322        0.0057\n",
            "BFGS:  182 21:59:45   -17792.280326        0.0060\n",
            "BFGS:  183 21:59:45   -17792.280333        0.0045\n",
            "BFGS:  184 21:59:46   -17792.280337        0.0037\n",
            "BFGS:  185 21:59:46   -17792.280340        0.0034\n",
            "BFGS:  186 21:59:46   -17792.280343        0.0033\n",
            "BFGS:  187 21:59:46   -17792.280343        0.0031\n",
            "BFGS:  188 21:59:46   -17792.280346        0.0026\n",
            "BFGS:  189 21:59:46   -17792.280347        0.0023\n",
            "BFGS:  190 21:59:46   -17792.280354        0.0027\n",
            "BFGS:  191 21:59:46   -17792.280350        0.0028\n",
            "BFGS:  192 21:59:46   -17792.280353        0.0021\n",
            "BFGS:  193 21:59:46   -17792.280355        0.0016\n",
            "BFGS:  194 21:59:46   -17792.280355        0.0010\n",
            "BFGS:  195 21:59:46   -17792.280355        0.0007\n",
            "BFGS:  196 21:59:46   -17792.280354        0.0006\n",
            "BFGS:  197 21:59:46   -17792.280356        0.0004\n",
            "BFGS:  198 21:59:46   -17792.280354        0.0004\n",
            "BFGS:  199 21:59:46   -17792.280354        0.0004\n",
            "BFGS:  200 21:59:47   -17792.280354        0.0003\n",
            "BFGS:  201 21:59:47   -17792.280357        0.0003\n",
            "BFGS:  202 21:59:47   -17792.280357        0.0002\n",
            "BFGS:  203 21:59:47   -17792.280355        0.0002\n",
            "BFGS:  204 21:59:47   -17792.280352        0.0002\n",
            "BFGS:  205 21:59:47   -17792.280356        0.0001\n",
            "BFGS:  206 21:59:47   -17792.280356        0.0001\n",
            "BFGS:  207 21:59:47   -17792.280357        0.0001\n",
            "Begin minimizing 170.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 21:59:47   -17792.113874        1.1975\n",
            "BFGS:    1 21:59:47   -17792.128002        1.2214\n",
            "BFGS:    2 21:59:47   -17792.142625        0.2392\n",
            "BFGS:    3 21:59:47   -17792.148101        0.2189\n",
            "BFGS:    4 21:59:47   -17792.153812        0.2432\n",
            "BFGS:    5 21:59:48   -17792.158775        0.1769\n",
            "BFGS:    6 21:59:48   -17792.162730        0.1710\n",
            "BFGS:    7 21:59:48   -17792.165946        0.1417\n",
            "BFGS:    8 21:59:48   -17792.168093        0.1004\n",
            "BFGS:    9 21:59:48   -17792.170244        0.1133\n",
            "BFGS:   10 21:59:48   -17792.173092        0.1501\n",
            "BFGS:   11 21:59:48   -17792.175915        0.1197\n",
            "BFGS:   12 21:59:48   -17792.178683        0.1083\n",
            "BFGS:   13 21:59:48   -17792.181754        0.1277\n",
            "BFGS:   14 21:59:49   -17792.184465        0.1336\n",
            "BFGS:   15 21:59:49   -17792.186441        0.1032\n",
            "BFGS:   16 21:59:49   -17792.188010        0.0842\n",
            "BFGS:   17 21:59:49   -17792.189876        0.1045\n",
            "BFGS:   18 21:59:49   -17792.192111        0.1248\n",
            "BFGS:   19 21:59:49   -17792.193855        0.1002\n",
            "BFGS:   20 21:59:49   -17792.194981        0.0830\n",
            "BFGS:   21 21:59:49   -17792.195849        0.0761\n",
            "BFGS:   22 21:59:49   -17792.196667        0.1002\n",
            "BFGS:   23 21:59:50   -17792.197428        0.0792\n",
            "BFGS:   24 21:59:50   -17792.198071        0.0783\n",
            "BFGS:   25 21:59:50   -17792.198723        0.0645\n",
            "BFGS:   26 21:59:50   -17792.199580        0.0998\n",
            "BFGS:   27 21:59:50   -17792.200715        0.1090\n",
            "BFGS:   28 21:59:50   -17792.202077        0.0835\n",
            "BFGS:   29 21:59:50   -17792.203560        0.0816\n",
            "BFGS:   30 21:59:50   -17792.204941        0.0694\n",
            "BFGS:   31 21:59:50   -17792.205985        0.0748\n",
            "BFGS:   32 21:59:51   -17792.206714        0.0573\n",
            "BFGS:   33 21:59:51   -17792.207305        0.0603\n",
            "BFGS:   34 21:59:51   -17792.207921        0.0678\n",
            "BFGS:   35 21:59:51   -17792.208598        0.0666\n",
            "BFGS:   36 21:59:51   -17792.209263        0.0512\n",
            "BFGS:   37 21:59:51   -17792.209906        0.0554\n",
            "BFGS:   38 21:59:51   -17792.210620        0.0656\n",
            "BFGS:   39 21:59:51   -17792.211399        0.0650\n",
            "BFGS:   40 21:59:51   -17792.212107        0.0586\n",
            "BFGS:   41 21:59:52   -17792.212666        0.0548\n",
            "BFGS:   42 21:59:52   -17792.213159        0.0571\n",
            "BFGS:   43 21:59:52   -17792.213680        0.0531\n",
            "BFGS:   44 21:59:52   -17792.214209        0.0502\n",
            "BFGS:   45 21:59:52   -17792.214633        0.0513\n",
            "BFGS:   46 21:59:52   -17792.214921        0.0359\n",
            "BFGS:   47 21:59:52   -17792.215159        0.0311\n",
            "BFGS:   48 21:59:52   -17792.215434        0.0337\n",
            "BFGS:   49 21:59:53   -17792.215810        0.0349\n",
            "BFGS:   50 21:59:53   -17792.216315        0.0471\n",
            "BFGS:   51 21:59:53   -17792.216908        0.0551\n",
            "BFGS:   52 21:59:53   -17792.217472        0.0599\n",
            "BFGS:   53 21:59:53   -17792.217940        0.0586\n",
            "BFGS:   54 21:59:53   -17792.218369        0.0466\n",
            "BFGS:   55 21:59:53   -17792.218864        0.0450\n",
            "BFGS:   56 21:59:53   -17792.219464        0.0562\n",
            "BFGS:   57 21:59:53   -17792.220113        0.0579\n",
            "BFGS:   58 21:59:54   -17792.220719        0.0565\n",
            "BFGS:   59 21:59:54   -17792.221303        0.0583\n",
            "BFGS:   60 21:59:54   -17792.221940        0.0510\n",
            "BFGS:   61 21:59:54   -17792.222674        0.0737\n",
            "BFGS:   62 21:59:54   -17792.223558        0.0823\n",
            "BFGS:   63 21:59:54   -17792.224541        0.0630\n",
            "BFGS:   64 21:59:54   -17792.225474        0.0691\n",
            "BFGS:   65 21:59:54   -17792.226166        0.0595\n",
            "BFGS:   66 21:59:54   -17792.226696        0.0593\n",
            "BFGS:   67 21:59:55   -17792.227227        0.0554\n",
            "BFGS:   68 21:59:55   -17792.228015        0.0617\n",
            "BFGS:   69 21:59:55   -17792.229186        0.0671\n",
            "BFGS:   70 21:59:55   -17792.230195        0.0736\n",
            "BFGS:   71 21:59:55   -17792.231014        0.0769\n",
            "BFGS:   72 21:59:55   -17792.231854        0.0672\n",
            "BFGS:   73 21:59:55   -17792.233008        0.0848\n",
            "BFGS:   74 21:59:55   -17792.234557        0.0901\n",
            "BFGS:   75 21:59:55   -17792.235809        0.0930\n",
            "BFGS:   76 21:59:56   -17792.236894        0.0745\n",
            "BFGS:   77 21:59:56   -17792.237545        0.0506\n",
            "BFGS:   78 21:59:56   -17792.238409        0.0532\n",
            "BFGS:   79 21:59:56   -17792.239080        0.0806\n",
            "BFGS:   80 21:59:56   -17792.240215        0.0947\n",
            "BFGS:   81 21:59:56   -17792.241081        0.0714\n",
            "BFGS:   82 21:59:56   -17792.241761        0.0636\n",
            "BFGS:   83 21:59:56   -17792.242191        0.0419\n",
            "BFGS:   84 21:59:57   -17792.242525        0.0499\n",
            "BFGS:   85 21:59:57   -17792.242824        0.0441\n",
            "BFGS:   86 21:59:57   -17792.243154        0.0513\n",
            "BFGS:   87 21:59:57   -17792.243580        0.0448\n",
            "BFGS:   88 21:59:57   -17792.244163        0.0573\n",
            "BFGS:   89 21:59:57   -17792.244887        0.0580\n",
            "BFGS:   90 21:59:57   -17792.245732        0.0753\n",
            "BFGS:   91 21:59:57   -17792.246778        0.0998\n",
            "BFGS:   92 21:59:58   -17792.247866        0.0899\n",
            "BFGS:   93 21:59:58   -17792.249044        0.0977\n",
            "BFGS:   94 21:59:58   -17792.250030        0.1066\n",
            "BFGS:   95 21:59:58   -17792.251191        0.0971\n",
            "BFGS:   96 21:59:58   -17792.252017        0.0628\n",
            "BFGS:   97 21:59:58   -17792.252591        0.0626\n",
            "BFGS:   98 21:59:58   -17792.253158        0.0586\n",
            "BFGS:   99 21:59:58   -17792.253653        0.0550\n",
            "BFGS:  100 21:59:58   -17792.254093        0.0380\n",
            "BFGS:  101 21:59:59   -17792.254439        0.0660\n",
            "BFGS:  102 21:59:59   -17792.254883        0.0448\n",
            "BFGS:  103 21:59:59   -17792.255572        0.0579\n",
            "BFGS:  104 21:59:59   -17792.256122        0.0628\n",
            "BFGS:  105 21:59:59   -17792.256595        0.0473\n",
            "BFGS:  106 21:59:59   -17792.256938        0.0459\n",
            "BFGS:  107 21:59:59   -17792.257206        0.0565\n",
            "BFGS:  108 21:59:59   -17792.257463        0.0547\n",
            "BFGS:  109 21:59:59   -17792.257764        0.0550\n",
            "BFGS:  110 21:59:59   -17792.258093        0.0367\n",
            "BFGS:  111 22:00:00   -17792.258378        0.0421\n",
            "BFGS:  112 22:00:00   -17792.258606        0.0412\n",
            "BFGS:  113 22:00:00   -17792.258865        0.0389\n",
            "BFGS:  114 22:00:00   -17792.259306        0.0359\n",
            "BFGS:  115 22:00:00   -17792.259589        0.0392\n",
            "BFGS:  116 22:00:00   -17792.260003        0.0344\n",
            "BFGS:  117 22:00:00   -17792.260276        0.0309\n",
            "BFGS:  118 22:00:00   -17792.260520        0.0268\n",
            "BFGS:  119 22:00:00   -17792.260704        0.0362\n",
            "BFGS:  120 22:00:00   -17792.260646        0.0571\n",
            "BFGS:  121 22:00:00   -17792.260979        0.0273\n",
            "BFGS:  122 22:00:00   -17792.261085        0.0206\n",
            "BFGS:  123 22:00:00   -17792.261262        0.0198\n",
            "BFGS:  124 22:00:00   -17792.261392        0.0174\n",
            "BFGS:  125 22:00:00   -17792.261490        0.0188\n",
            "BFGS:  126 22:00:00   -17792.261563        0.0238\n",
            "BFGS:  127 22:00:01   -17792.261652        0.0200\n",
            "BFGS:  128 22:00:01   -17792.261798        0.0227\n",
            "BFGS:  129 22:00:01   -17792.261964        0.0253\n",
            "BFGS:  130 22:00:01   -17792.262112        0.0298\n",
            "BFGS:  131 22:00:01   -17792.262225        0.0232\n",
            "BFGS:  132 22:00:01   -17792.262339        0.0349\n",
            "BFGS:  133 22:00:01   -17792.262485        0.0263\n",
            "BFGS:  134 22:00:01   -17792.262735        0.0381\n",
            "BFGS:  135 22:00:01   -17792.262993        0.0427\n",
            "BFGS:  136 22:00:01   -17792.263268        0.0379\n",
            "BFGS:  137 22:00:01   -17792.263503        0.0324\n",
            "BFGS:  138 22:00:01   -17792.263741        0.0320\n",
            "BFGS:  139 22:00:01   -17792.264039        0.0343\n",
            "BFGS:  140 22:00:01   -17792.264502        0.0402\n",
            "BFGS:  141 22:00:01   -17792.265162        0.0536\n",
            "BFGS:  142 22:00:01   -17792.265882        0.0579\n",
            "BFGS:  143 22:00:01   -17792.266442        0.0503\n",
            "BFGS:  144 22:00:02   -17792.266800        0.0492\n",
            "BFGS:  145 22:00:02   -17792.267143        0.0347\n",
            "BFGS:  146 22:00:02   -17792.267446        0.0278\n",
            "BFGS:  147 22:00:02   -17792.267728        0.0312\n",
            "BFGS:  148 22:00:02   -17792.267967        0.0358\n",
            "BFGS:  149 22:00:02   -17792.268128        0.0203\n",
            "BFGS:  150 22:00:02   -17792.268227        0.0189\n",
            "BFGS:  151 22:00:02   -17792.268293        0.0196\n",
            "BFGS:  152 22:00:02   -17792.268358        0.0188\n",
            "BFGS:  153 22:00:02   -17792.268431        0.0163\n",
            "BFGS:  154 22:00:02   -17792.268498        0.0117\n",
            "BFGS:  155 22:00:02   -17792.268543        0.0102\n",
            "BFGS:  156 22:00:02   -17792.268561        0.0089\n",
            "BFGS:  157 22:00:02   -17792.268579        0.0072\n",
            "BFGS:  158 22:00:02   -17792.268591        0.0063\n",
            "BFGS:  159 22:00:02   -17792.268598        0.0057\n",
            "BFGS:  160 22:00:02   -17792.268608        0.0040\n",
            "BFGS:  161 22:00:02   -17792.268610        0.0032\n",
            "BFGS:  162 22:00:03   -17792.268610        0.0039\n",
            "BFGS:  163 22:00:03   -17792.268610        0.0034\n",
            "BFGS:  164 22:00:03   -17792.268614        0.0036\n",
            "BFGS:  165 22:00:03   -17792.268619        0.0038\n",
            "BFGS:  166 22:00:03   -17792.268620        0.0038\n",
            "BFGS:  167 22:00:03   -17792.268623        0.0043\n",
            "BFGS:  168 22:00:03   -17792.268627        0.0037\n",
            "BFGS:  169 22:00:03   -17792.268627        0.0039\n",
            "BFGS:  170 22:00:03   -17792.268633        0.0043\n",
            "BFGS:  171 22:00:03   -17792.268646        0.0066\n",
            "BFGS:  172 22:00:03   -17792.268651        0.0086\n",
            "BFGS:  173 22:00:03   -17792.268656        0.0077\n",
            "BFGS:  174 22:00:03   -17792.268664        0.0051\n",
            "BFGS:  175 22:00:03   -17792.268675        0.0051\n",
            "BFGS:  176 22:00:03   -17792.268678        0.0057\n",
            "BFGS:  177 22:00:03   -17792.268689        0.0051\n",
            "BFGS:  178 22:00:03   -17792.268696        0.0053\n",
            "BFGS:  179 22:00:04   -17792.268701        0.0070\n",
            "BFGS:  180 22:00:04   -17792.268708        0.0066\n",
            "BFGS:  181 22:00:04   -17792.268724        0.0086\n",
            "BFGS:  182 22:00:04   -17792.268739        0.0082\n",
            "BFGS:  183 22:00:04   -17792.268756        0.0084\n",
            "BFGS:  184 22:00:04   -17792.268779        0.0088\n",
            "BFGS:  185 22:00:04   -17792.268796        0.0082\n",
            "BFGS:  186 22:00:04   -17792.268808        0.0072\n",
            "BFGS:  187 22:00:04   -17792.268817        0.0052\n",
            "BFGS:  188 22:00:04   -17792.268820        0.0040\n",
            "BFGS:  189 22:00:04   -17792.268826        0.0044\n",
            "BFGS:  190 22:00:04   -17792.268831        0.0039\n",
            "BFGS:  191 22:00:04   -17792.268838        0.0042\n",
            "BFGS:  192 22:00:04   -17792.268836        0.0035\n",
            "BFGS:  193 22:00:04   -17792.268838        0.0034\n",
            "BFGS:  194 22:00:04   -17792.268838        0.0030\n",
            "BFGS:  195 22:00:04   -17792.268842        0.0024\n",
            "BFGS:  196 22:00:05   -17792.268841        0.0023\n",
            "BFGS:  197 22:00:05   -17792.268842        0.0022\n",
            "BFGS:  198 22:00:05   -17792.268841        0.0024\n",
            "BFGS:  199 22:00:05   -17792.268839        0.0015\n",
            "BFGS:  200 22:00:05   -17792.268842        0.0012\n",
            "BFGS:  201 22:00:05   -17792.268844        0.0007\n",
            "BFGS:  202 22:00:05   -17792.268847        0.0005\n",
            "BFGS:  203 22:00:05   -17792.268845        0.0003\n",
            "BFGS:  204 22:00:05   -17792.268843        0.0004\n",
            "BFGS:  205 22:00:05   -17792.268845        0.0004\n",
            "BFGS:  206 22:00:05   -17792.268846        0.0003\n",
            "BFGS:  207 22:00:05   -17792.268845        0.0002\n",
            "BFGS:  208 22:00:05   -17792.268844        0.0001\n",
            "BFGS:  209 22:00:05   -17792.268844        0.0001\n",
            "BFGS:  210 22:00:05   -17792.268845        0.0001\n",
            "Begin minimizing 180.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 22:00:05   -17792.079016        1.2546\n",
            "BFGS:    1 22:00:05   -17792.094637        1.2345\n",
            "BFGS:    2 22:00:05   -17792.109450        0.2691\n",
            "BFGS:    3 22:00:06   -17792.115302        0.2137\n",
            "BFGS:    4 22:00:06   -17792.121461        0.2379\n",
            "BFGS:    5 22:00:06   -17792.126890        0.1876\n",
            "BFGS:    6 22:00:06   -17792.130652        0.1662\n",
            "BFGS:    7 22:00:06   -17792.133822        0.1208\n",
            "BFGS:    8 22:00:06   -17792.135823        0.1023\n",
            "BFGS:    9 22:00:06   -17792.137677        0.1047\n",
            "BFGS:   10 22:00:06   -17792.139998        0.1239\n",
            "BFGS:   11 22:00:06   -17792.142323        0.0873\n",
            "BFGS:   12 22:00:06   -17792.144599        0.1018\n",
            "BFGS:   13 22:00:06   -17792.147322        0.1232\n",
            "BFGS:   14 22:00:06   -17792.149912        0.1369\n",
            "BFGS:   15 22:00:06   -17792.151967        0.1101\n",
            "BFGS:   16 22:00:06   -17792.153753        0.0950\n",
            "BFGS:   17 22:00:06   -17792.155932        0.1117\n",
            "BFGS:   18 22:00:06   -17792.158589        0.1324\n",
            "BFGS:   19 22:00:07   -17792.160692        0.1068\n",
            "BFGS:   20 22:00:07   -17792.162031        0.0921\n",
            "BFGS:   21 22:00:07   -17792.163043        0.0770\n",
            "BFGS:   22 22:00:07   -17792.164015        0.1017\n",
            "BFGS:   23 22:00:07   -17792.164917        0.0810\n",
            "BFGS:   24 22:00:07   -17792.165666        0.0854\n",
            "BFGS:   25 22:00:07   -17792.166394        0.0726\n",
            "BFGS:   26 22:00:07   -17792.167355        0.0960\n",
            "BFGS:   27 22:00:07   -17792.168715        0.1094\n",
            "BFGS:   28 22:00:07   -17792.170307        0.0882\n",
            "BFGS:   29 22:00:07   -17792.171957        0.0859\n",
            "BFGS:   30 22:00:07   -17792.173437        0.0698\n",
            "BFGS:   31 22:00:07   -17792.174561        0.0756\n",
            "BFGS:   32 22:00:07   -17792.175369        0.0653\n",
            "BFGS:   33 22:00:07   -17792.176049        0.0644\n",
            "BFGS:   34 22:00:07   -17792.176760        0.0650\n",
            "BFGS:   35 22:00:07   -17792.177535        0.0662\n",
            "BFGS:   36 22:00:07   -17792.178288        0.0492\n",
            "BFGS:   37 22:00:08   -17792.178991        0.0537\n",
            "BFGS:   38 22:00:08   -17792.179735        0.0621\n",
            "BFGS:   39 22:00:08   -17792.180521        0.0611\n",
            "BFGS:   40 22:00:08   -17792.181220        0.0575\n",
            "BFGS:   41 22:00:08   -17792.181775        0.0540\n",
            "BFGS:   42 22:00:08   -17792.182266        0.0573\n",
            "BFGS:   43 22:00:08   -17792.182786        0.0516\n",
            "BFGS:   44 22:00:08   -17792.183306        0.0494\n",
            "BFGS:   45 22:00:08   -17792.183720        0.0498\n",
            "BFGS:   46 22:00:08   -17792.184010        0.0349\n",
            "BFGS:   47 22:00:08   -17792.184230        0.0309\n",
            "BFGS:   48 22:00:08   -17792.184499        0.0340\n",
            "BFGS:   49 22:00:08   -17792.184832        0.0363\n",
            "BFGS:   50 22:00:08   -17792.185262        0.0414\n",
            "BFGS:   51 22:00:08   -17792.185733        0.0453\n",
            "BFGS:   52 22:00:08   -17792.186166        0.0482\n",
            "BFGS:   53 22:00:08   -17792.186545        0.0513\n",
            "BFGS:   54 22:00:09   -17792.186941        0.0426\n",
            "BFGS:   55 22:00:09   -17792.187464        0.0429\n",
            "BFGS:   56 22:00:09   -17792.188107        0.0605\n",
            "BFGS:   57 22:00:09   -17792.188813        0.0646\n",
            "BFGS:   58 22:00:09   -17792.189512        0.0655\n",
            "BFGS:   59 22:00:09   -17792.190218        0.0601\n",
            "BFGS:   60 22:00:09   -17792.191014        0.0536\n",
            "BFGS:   61 22:00:09   -17792.191930        0.0781\n",
            "BFGS:   62 22:00:09   -17792.192958        0.0893\n",
            "BFGS:   63 22:00:09   -17792.194017        0.0704\n",
            "BFGS:   64 22:00:09   -17792.194973        0.0621\n",
            "BFGS:   65 22:00:09   -17792.195700        0.0654\n",
            "BFGS:   66 22:00:09   -17792.196290        0.0677\n",
            "BFGS:   67 22:00:09   -17792.196897        0.0590\n",
            "BFGS:   68 22:00:09   -17792.197653        0.0583\n",
            "BFGS:   69 22:00:09   -17792.198495        0.0660\n",
            "BFGS:   70 22:00:09   -17792.199275        0.0697\n",
            "BFGS:   71 22:00:10   -17792.199868        0.0727\n",
            "BFGS:   72 22:00:10   -17792.200459        0.0674\n",
            "BFGS:   73 22:00:10   -17792.201361        0.0809\n",
            "BFGS:   74 22:00:10   -17792.202587        0.0735\n",
            "BFGS:   75 22:00:10   -17792.203751        0.0668\n",
            "BFGS:   76 22:00:10   -17792.204654        0.0722\n",
            "BFGS:   77 22:00:10   -17792.205378        0.0764\n",
            "BFGS:   78 22:00:10   -17792.206342        0.0725\n",
            "BFGS:   79 22:00:10   -17792.207812        0.0870\n",
            "BFGS:   80 22:00:10   -17792.209272        0.0985\n",
            "BFGS:   81 22:00:10   -17792.210352        0.0822\n",
            "BFGS:   82 22:00:10   -17792.211358        0.0756\n",
            "BFGS:   83 22:00:11   -17792.212171        0.0552\n",
            "BFGS:   84 22:00:11   -17792.212738        0.0565\n",
            "BFGS:   85 22:00:11   -17792.213129        0.0448\n",
            "BFGS:   86 22:00:11   -17792.213466        0.0468\n",
            "BFGS:   87 22:00:11   -17792.213815        0.0384\n",
            "BFGS:   88 22:00:11   -17792.214243        0.0597\n",
            "BFGS:   89 22:00:11   -17792.214833        0.0593\n",
            "BFGS:   90 22:00:11   -17792.215698        0.0897\n",
            "BFGS:   91 22:00:11   -17792.216670        0.0931\n",
            "BFGS:   92 22:00:11   -17792.217676        0.0713\n",
            "BFGS:   93 22:00:12   -17792.218814        0.0851\n",
            "BFGS:   94 22:00:12   -17792.219960        0.1053\n",
            "BFGS:   95 22:00:12   -17792.221204        0.0885\n",
            "BFGS:   96 22:00:12   -17792.222208        0.0772\n",
            "BFGS:   97 22:00:12   -17792.223057        0.0662\n",
            "BFGS:   98 22:00:12   -17792.223697        0.0489\n",
            "BFGS:   99 22:00:12   -17792.224269        0.0601\n",
            "BFGS:  100 22:00:12   -17792.224816        0.0440\n",
            "BFGS:  101 22:00:12   -17792.225211        0.0437\n",
            "BFGS:  102 22:00:12   -17792.225539        0.0431\n",
            "BFGS:  103 22:00:13   -17792.225839        0.0429\n",
            "BFGS:  104 22:00:13   -17792.226065        0.0411\n",
            "BFGS:  105 22:00:13   -17792.226161        0.0353\n",
            "BFGS:  106 22:00:13   -17792.226335        0.0293\n",
            "BFGS:  107 22:00:13   -17792.226474        0.0282\n",
            "BFGS:  108 22:00:13   -17792.226657        0.0384\n",
            "BFGS:  109 22:00:13   -17792.226812        0.0289\n",
            "BFGS:  110 22:00:13   -17792.226919        0.0202\n",
            "BFGS:  111 22:00:13   -17792.227006        0.0242\n",
            "BFGS:  112 22:00:14   -17792.227133        0.0209\n",
            "BFGS:  113 22:00:14   -17792.227324        0.0302\n",
            "BFGS:  114 22:00:14   -17792.227459        0.0293\n",
            "BFGS:  115 22:00:14   -17792.227547        0.0202\n",
            "BFGS:  116 22:00:14   -17792.227622        0.0217\n",
            "BFGS:  117 22:00:14   -17792.227689        0.0311\n",
            "BFGS:  118 22:00:14   -17792.227768        0.0308\n",
            "BFGS:  119 22:00:14   -17792.227880        0.0270\n",
            "BFGS:  120 22:00:14   -17792.227994        0.0252\n",
            "BFGS:  121 22:00:15   -17792.228122        0.0245\n",
            "BFGS:  122 22:00:15   -17792.228242        0.0218\n",
            "BFGS:  123 22:00:15   -17792.228328        0.0211\n",
            "BFGS:  124 22:00:15   -17792.228398        0.0238\n",
            "BFGS:  125 22:00:15   -17792.228481        0.0201\n",
            "BFGS:  126 22:00:15   -17792.228573        0.0414\n",
            "BFGS:  127 22:00:15   -17792.228695        0.0251\n",
            "BFGS:  128 22:00:15   -17792.228852        0.0235\n",
            "BFGS:  129 22:00:15   -17792.229000        0.0219\n",
            "BFGS:  130 22:00:16   -17792.229193        0.0303\n",
            "BFGS:  131 22:00:16   -17792.229508        0.0399\n",
            "BFGS:  132 22:00:16   -17792.229882        0.0440\n",
            "BFGS:  133 22:00:16   -17792.230252        0.0564\n",
            "BFGS:  134 22:00:16   -17792.229420        0.1072\n",
            "BFGS:  135 22:00:16   -17792.231063        0.0404\n",
            "BFGS:  136 22:00:16   -17792.231455        0.0403\n",
            "BFGS:  137 22:00:16   -17792.232440        0.0452\n",
            "BFGS:  138 22:00:16   -17792.232688        0.0466\n",
            "BFGS:  139 22:00:17   -17792.233258        0.0469\n",
            "BFGS:  140 22:00:17   -17792.233905        0.0337\n",
            "BFGS:  141 22:00:17   -17792.234189        0.0376\n",
            "BFGS:  142 22:00:17   -17792.234497        0.0403\n",
            "BFGS:  143 22:00:17   -17792.234894        0.0386\n",
            "BFGS:  144 22:00:17   -17792.235279        0.0371\n",
            "BFGS:  145 22:00:17   -17792.235581        0.0413\n",
            "BFGS:  146 22:00:17   -17792.235807        0.0345\n",
            "BFGS:  147 22:00:17   -17792.236026        0.0445\n",
            "BFGS:  148 22:00:18   -17792.236239        0.0404\n",
            "BFGS:  149 22:00:18   -17792.236421        0.0227\n",
            "BFGS:  150 22:00:18   -17792.236519        0.0212\n",
            "BFGS:  151 22:00:18   -17792.236563        0.0186\n",
            "BFGS:  152 22:00:18   -17792.236602        0.0119\n",
            "BFGS:  153 22:00:18   -17792.236640        0.0149\n",
            "BFGS:  154 22:00:18   -17792.236657        0.0097\n",
            "BFGS:  155 22:00:18   -17792.236677        0.0105\n",
            "BFGS:  156 22:00:18   -17792.236683        0.0099\n",
            "BFGS:  157 22:00:19   -17792.236698        0.0103\n",
            "BFGS:  158 22:00:19   -17792.236710        0.0091\n",
            "BFGS:  159 22:00:19   -17792.236726        0.0088\n",
            "BFGS:  160 22:00:19   -17792.236738        0.0099\n",
            "BFGS:  161 22:00:19   -17792.236751        0.0067\n",
            "BFGS:  162 22:00:19   -17792.236762        0.0063\n",
            "BFGS:  163 22:00:19   -17792.236769        0.0043\n",
            "BFGS:  164 22:00:19   -17792.236777        0.0037\n",
            "BFGS:  165 22:00:19   -17792.236772        0.0038\n",
            "BFGS:  166 22:00:20   -17792.236781        0.0046\n",
            "BFGS:  167 22:00:20   -17792.236782        0.0064\n",
            "BFGS:  168 22:00:20   -17792.236788        0.0051\n",
            "BFGS:  169 22:00:20   -17792.236793        0.0044\n",
            "BFGS:  170 22:00:20   -17792.236799        0.0039\n",
            "BFGS:  171 22:00:20   -17792.236802        0.0052\n",
            "BFGS:  172 22:00:20   -17792.236809        0.0083\n",
            "BFGS:  173 22:00:20   -17792.236819        0.0093\n",
            "BFGS:  174 22:00:20   -17792.236833        0.0087\n",
            "BFGS:  175 22:00:20   -17792.236858        0.0085\n",
            "BFGS:  176 22:00:21   -17792.236873        0.0094\n",
            "BFGS:  177 22:00:21   -17792.236890        0.0085\n",
            "BFGS:  178 22:00:21   -17792.236910        0.0088\n",
            "BFGS:  179 22:00:21   -17792.236929        0.0089\n",
            "BFGS:  180 22:00:21   -17792.236966        0.0147\n",
            "BFGS:  181 22:00:21   -17792.237015        0.0174\n",
            "BFGS:  182 22:00:21   -17792.237044        0.0119\n",
            "BFGS:  183 22:00:21   -17792.237064        0.0076\n",
            "BFGS:  184 22:00:22   -17792.237075        0.0062\n",
            "BFGS:  185 22:00:22   -17792.237081        0.0095\n",
            "BFGS:  186 22:00:22   -17792.237094        0.0104\n",
            "BFGS:  187 22:00:22   -17792.237109        0.0072\n",
            "BFGS:  188 22:00:22   -17792.237118        0.0064\n",
            "BFGS:  189 22:00:22   -17792.237126        0.0049\n",
            "BFGS:  190 22:00:22   -17792.237137        0.0038\n",
            "BFGS:  191 22:00:22   -17792.237137        0.0036\n",
            "BFGS:  192 22:00:23   -17792.237142        0.0031\n",
            "BFGS:  193 22:00:23   -17792.237144        0.0028\n",
            "BFGS:  194 22:00:23   -17792.237148        0.0017\n",
            "BFGS:  195 22:00:23   -17792.237146        0.0015\n",
            "BFGS:  196 22:00:23   -17792.237147        0.0013\n",
            "BFGS:  197 22:00:23   -17792.237148        0.0025\n",
            "BFGS:  198 22:00:23   -17792.237148        0.0032\n",
            "BFGS:  199 22:00:23   -17792.237149        0.0024\n",
            "BFGS:  200 22:00:23   -17792.237157        0.0016\n",
            "BFGS:  201 22:00:24   -17792.237153        0.0013\n",
            "BFGS:  202 22:00:24   -17792.237156        0.0010\n",
            "BFGS:  203 22:00:24   -17792.237148        0.0009\n",
            "BFGS:  204 22:00:24   -17792.237152        0.0006\n",
            "BFGS:  205 22:00:24   -17792.237153        0.0006\n",
            "BFGS:  206 22:00:24   -17792.237152        0.0004\n",
            "BFGS:  207 22:00:24   -17792.237151        0.0004\n",
            "BFGS:  208 22:00:24   -17792.237149        0.0002\n",
            "BFGS:  209 22:00:25   -17792.237152        0.0002\n",
            "BFGS:  210 22:00:25   -17792.237149        0.0002\n",
            "BFGS:  211 22:00:25   -17792.237149        0.0002\n",
            "BFGS:  212 22:00:25   -17792.237153        0.0002\n",
            "BFGS:  213 22:00:25   -17792.237151        0.0001\n",
            "BFGS:  214 22:00:25   -17792.237151        0.0001\n",
            "Degrees    Energy              RHO factor\n",
            "-180.000   3.512 kcal/mol   |  0.059    kcal/mol\n",
            "-170.000   2.781 kcal/mol   |  0.054    kcal/mol\n",
            "-160.000   2.516 kcal/mol   |  0.049    kcal/mol\n",
            "-150.000   2.734 kcal/mol   |  0.045    kcal/mol\n",
            "-140.000   3.412 kcal/mol   |  0.045    kcal/mol\n",
            "-130.000   4.465 kcal/mol   |  0.055    kcal/mol\n",
            "-120.000   5.735 kcal/mol   |  0.071    kcal/mol\n",
            "-110.000   7.094 kcal/mol   |  0.091    kcal/mol\n",
            "-100.000   8.318 kcal/mol   |  0.123    kcal/mol\n",
            " -90.000   8.625 kcal/mol   |  0.147    kcal/mol\n",
            " -80.000   7.658 kcal/mol   |  0.171    kcal/mol\n",
            " -70.000   6.532 kcal/mol   |  0.175    kcal/mol\n",
            " -60.000   5.440 kcal/mol   |  0.168    kcal/mol\n",
            " -50.000   4.126 kcal/mol   |  0.147    kcal/mol\n",
            " -40.000   2.641 kcal/mol   |  0.132    kcal/mol\n",
            " -30.000   1.350 kcal/mol   |  0.130    kcal/mol\n",
            " -20.000   0.447 kcal/mol   |  0.130    kcal/mol\n",
            " -10.000   0.000 kcal/mol   |  0.131    kcal/mol\n",
            "   0.000   0.009 kcal/mol   |  0.135    kcal/mol\n",
            "  10.000   0.000 kcal/mol   |  0.131    kcal/mol\n",
            "  20.000   0.448 kcal/mol   |  0.130    kcal/mol\n",
            "  30.000   1.350 kcal/mol   |  0.130    kcal/mol\n",
            "  40.000   2.641 kcal/mol   |  0.132    kcal/mol\n",
            "  50.000   4.127 kcal/mol   |  0.147    kcal/mol\n",
            "  60.000   5.440 kcal/mol   |  0.168    kcal/mol\n",
            "  70.000   6.532 kcal/mol   |  0.175    kcal/mol\n",
            "  80.000   7.659 kcal/mol   |  0.171    kcal/mol\n",
            "  90.000   8.626 kcal/mol   |  0.147    kcal/mol\n",
            " 100.000   8.317 kcal/mol   |  0.123    kcal/mol\n",
            " 110.000   7.092 kcal/mol   |  0.091    kcal/mol\n",
            " 120.000   5.734 kcal/mol   |  0.071    kcal/mol\n",
            " 130.000   4.466 kcal/mol   |  0.055    kcal/mol\n",
            " 140.000   3.411 kcal/mol   |  0.045    kcal/mol\n",
            " 150.000   2.734 kcal/mol   |  0.045    kcal/mol\n",
            " 160.000   2.516 kcal/mol   |  0.049    kcal/mol\n",
            " 170.000   2.781 kcal/mol   |  0.054    kcal/mol\n",
            " 180.000   3.512 kcal/mol   |  0.059    kcal/mol\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Check the reference profile calculated with TorchANI**:\n",
        "\n",
        "#@markdown y-axis with energy in kcal/mol and x-axis with dihedral angle degrees.\n",
        "\n",
        "%matplotlib inline\n",
        "import matplotlib.pyplot as plt\n",
        "plt.style.use('seaborn-whitegrid')\n",
        "\n",
        "plt.plot(dihe_degree, ani_energies, linewidth = 1.5, label = model_name)\n",
        "plt.xticks(np.arange(min(dihe_degree), max(dihe_degree)+1, 60.0))\n",
        "plt.xlim([-180, 180])\n",
        "plt.legend(frameon=True)\n",
        "plt.xlabel('Dihedral Angle Degree')\n",
        "plt.ylabel('Relative energy (kcal/mol)')\n",
        "plt.savefig(\"ani.png\", dpi=600, bbox_inches='tight')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 276
        },
        "id": "KYnl1j3j6mnr",
        "outputId": "6fd98ba6-2745-4abf-b4ab-e6c5edfe0474",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **OpenMM minimization with dihedral potential energy set to 0:**\n",
        "#@markdown Set the parameters to **0** if you want to perform a minimization of the conformers only taking into account Van der Waals and electrostatic contributions, without dihedral energies (only in the dihedral we are parametrizing). **Select this option if you want to parametrize a new dihedral potential.**\n",
        "\n",
        "#@markdown Set the parameters to **Default** if you want to perform minimization of the conformers with the dihedral energies from the chosen force field. With this option you can check how good the force field parameters are to describe the chosen dihedral angle.\n",
        "\n",
        "\n",
        "#@markdown **Parameters to generate the molecule topology:**\n",
        "\n",
        "Force_field = \"gaff-2.11\" #@param ['gaff-1.4', 'gaff-1.8', 'gaff-1.81', 'gaff-2.1', 'gaff-2.11', 'smirnoff99Frosst-1.1.0', 'smirnoff99Frosst-1.0.0', 'smirnoff99Frosst-1.0.9', 'smirnoff99Frosst-1.0.1', 'smirnoff99Frosst-1.0.6', 'smirnoff99Frosst-1.0.5', 'smirnoff99Frosst-1.0.7', 'smirnoff99Frosst-1.0.8', 'smirnoff99Frosst-1.0.2', 'smirnoff99Frosst-1.0.4', 'smirnoff99Frosst-1.0.3', 'openff-1.0.0-RC1', 'openff-1.0.1', 'openff-1.3.1-alpha.1', 'openff-1.0.0', 'openff-1.2.0', 'openff-2.0.0-rc.2', 'openff-2.0.0-rc.1', 'openff-2.0.0', 'openff-1.1.0', 'openff-1.3.1', 'openff-1.1.1', 'openff-1.0.0-RC2', 'openff-1.3.0', 'openff-1.2.1']\n",
        "Dihedral_potential_energy = \"0\" #@param ['0', 'Default']\n",
        "\n",
        "#@markdown Force constant to restrain the dihedral angle:\n",
        "\n",
        "Force_constant = 1000 #@param {type:\"slider\", min:100, max:2000, step:100}\n",
        "\n",
        "\n",
        "#@markdown Convergence threshold for minimization energy:\n",
        "\n",
        "opt_tol = 0.001 #@param {type:\"slider\", min:0.001, max:0.1, step:0.001}\n",
        "\n",
        "import warnings\n",
        "warnings.filterwarnings(\"ignore\")\n",
        "from mdtraj.geometry import dihedral\n",
        "from openmm import app, unit\n",
        "from openmm.app import HBonds, NoCutoff, PDBFile\n",
        "# Imports from the toolkit\n",
        "import openff.toolkit\n",
        "from openff.toolkit.topology import Molecule, Topology\n",
        "from openff.toolkit.typing.engines.smirnoff import ForceField\n",
        "from openff.toolkit.utils import get_data_file_path\n",
        "from simtk.openmm.app import PDBFile\n",
        "from openmmforcefields.generators import SMIRNOFFTemplateGenerator\n",
        "from openmmforcefields.generators import GAFFTemplateGenerator\n",
        "\n",
        "import openmm as mm\n",
        "from openmm import *\n",
        "from openmm.app import *\n",
        "from openmm.unit import *\n",
        "\n",
        "from sys import stdout, exit, stderr\n",
        "import os, math, fnmatch\n",
        "\n",
        "\n",
        "workDir2 = \"/content/\"\n",
        "\n",
        "if os.path.exists(os.path.join(workDir2, \"potential_energy.txt\")):\n",
        "  for f in glob.glob(os.path.join(workDir2, \"pdb_min/*.pdb\")):\n",
        "    os.remove(f)\n",
        "  os.remove(os.path.join(workDir2,\"potential_energy.txt\"))\n",
        "else:\n",
        "  if os.path.exists(os.path.join(workDir2, \"pdb_min\")):\n",
        "    for f in glob.glob(os.path.join(workDir2, \"pdb_min/*.pdb\")):\n",
        "      os.remove(f)\n",
        "    os.rmdir(os.path.join(workDir2, \"pdb_min\"))\n",
        "    os.mkdir(os.path.join(workDir2, \"pdb_min\"))\n",
        "  else:\n",
        "    os.mkdir(os.path.join(workDir2, \"pdb_min\"))\n",
        "\n",
        "\n",
        "# Create an OpenFF Molecule object for benzene from sdf\n",
        "from openff.toolkit.topology import Molecule\n",
        "molecule = Molecule.from_smiles(Smiles)\n",
        "# molecule = Molecule.from_file(\"/content/mol_files/0_min.mol\")\n",
        "\n",
        "small_ff_options = ['gaff-1.4', 'gaff-1.8', 'gaff-1.81', 'gaff-2.1', 'gaff-2.11', 'smirnoff99Frosst-1.1.0', 'smirnoff99Frosst-1.0.0', 'smirnoff99Frosst-1.0.9', 'smirnoff99Frosst-1.0.1',\n",
        "            'smirnoff99Frosst-1.0.6', 'smirnoff99Frosst-1.0.5', 'smirnoff99Frosst-1.0.7', 'smirnoff99Frosst-1.0.8', 'smirnoff99Frosst-1.0.2', 'smirnoff99Frosst-1.0.4',\n",
        "            'smirnoff99Frosst-1.0.3', 'openff-1.0.0-RC1', 'openff-1.0.1', 'openff-1.3.1-alpha.1', 'openff-1.0.0', 'openff-1.2.0', 'openff-2.0.0-rc.2', 'openff-2.0.0-rc.1',\n",
        "            'openff-2.0.0', 'openff-1.1.0', 'openff-1.3.1', 'openff-1.1.1', 'openff-1.0.0-RC2', 'openff-1.3.0', 'openff-1.2.1']\n",
        "\n",
        "type_generator_options = ('GAFF', 'GAFF', 'GAFF', 'GAFF', 'GAFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF',\n",
        "                          'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF', 'SMIRNOFF')\n",
        "\n",
        "small_ff_include = [\"'gaff-1.4'\", \"'gaff-1.8'\", \"'gaff-1.81'\", \"'gaff-2.1'\", \"'gaff-2.11'\", \"'smirnoff99Frosst-1.1.0'\", \"'smirnoff99Frosst-1.0.0'\", \"'smirnoff99Frosst-1.0.9'\", \"'smirnoff99Frosst-1.0.1'\",\n",
        "            \"'smirnoff99Frosst-1.0.6'\", \"'smirnoff99Frosst-1.0.5'\", \"'smirnoff99Frosst-1.0.7'\", \"'smirnoff99Frosst-1.0.8'\", \"'smirnoff99Frosst-1.0.2'\", \"'smirnoff99Frosst-1.0.4'\",\n",
        "            \"'smirnoff99Frosst-1.0.3'\", \"'openff-1.0.0-RC1'\", \"'openff-1.0.1'\", \"'openff-1.3.1-alpha.1'\", \"'openff-1.0.0'\", \"'openff-1.2.0'\", \"'openff-2.0.0-rc.2'\", \"'openff-2.0.0-rc.1'\",\n",
        "            \"'openff-2.0.0'\", \"'openff-1.1.0'\", \"'openff-1.3.1'\", \"'openff-1.1.1'\", \"'openff-1.0.0-RC2'\", \"'openff-1.3.0'\", \"'openff-1.2.1'\"]\n",
        "\n",
        "\n",
        "small_ff_id = small_ff_options.index(Force_field)\n",
        "type_generator = type_generator_options[small_ff_id]\n",
        "small_ff = small_ff_include[small_ff_id]\n",
        "\n",
        "# Teach OpenMM about the ligand molecule and force field\n",
        "ligand_generator = type_generator + \"TemplateGenerator(forcefield=\" + small_ff + \", molecules=[molecule])\"\n",
        "type_generator_options = eval(ligand_generator)\n",
        "\n",
        "\n",
        "# Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions\n",
        "from simtk.openmm.app import ForceField\n",
        "forcefield = ForceField('amber99sb.xml')\n",
        "\n",
        "# Register the  template generator\n",
        "forcefield.registerTemplateGenerator(type_generator_options.generator)\n",
        "\n",
        "potential_energy = []\n",
        "dihe_degree = []\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "  pdbfile = PDBFile(os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.pdb\"))\n",
        "  system = forcefield.createSystem(pdbfile.topology, nonbondedCutoff=1*nanometer, constraints=HBonds)\n",
        "\n",
        "  for i, f in enumerate(system.getForces()):\n",
        "    f.setForceGroup(i)\n",
        "\n",
        "\n",
        "  energy_expression = \"k*(1-cos(periodicity*theta-theta0))\"\n",
        "  custom_torsion_force = CustomTorsionForce(energy_expression)\n",
        "  custom_torsion_force.addGlobalParameter(\"k\", int(Force_constant))\n",
        "  custom_torsion_force.addGlobalParameter(\"periodicity\", 1)\n",
        "  custom_torsion_force.addGlobalParameter(\"theta0\", math.radians(deg))\n",
        "  custom_torsion_force.addTorsion(int(atom1), int(atom2), int(atom3), int(atom4))\n",
        "  system.addForce(custom_torsion_force)\n",
        "\n",
        "  integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)\n",
        "  simulation = Simulation(pdbfile.topology, system, integrator)\n",
        "  simulation.context.setPositions(pdbfile.positions)\n",
        "\n",
        "  if Dihedral_potential_energy == \"0\":\n",
        "    dih = [f for f in system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "    for i in range(dih.getNumTorsions()):\n",
        "      particle1, particle2, particle3, particle4, periodicity, phase, k = dih.getTorsionParameters(i)\n",
        "      if particle2 == int(atom2) and particle3 == int(atom3):\n",
        "        # print(dih.getTorsionParameters(i))\n",
        "        dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 1, 0, 0)\n",
        "        dih.updateParametersInContext(simulation.context)\n",
        "        # print(dih.getTorsionParameters(i))\n",
        "      elif particle2 == int(atom3) and particle3 == int(atom2):\n",
        "        # print(dih.getTorsionParameters(i))\n",
        "        dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 1, 0, 0)\n",
        "        dih.updateParametersInContext(simulation.context)\n",
        "        # print(dih.getTorsionParameters(i))\n",
        "      else:\n",
        "        pass\n",
        "  else:\n",
        "    pass\n",
        "\n",
        "  simulation.minimizeEnergy(tolerance=float(opt_tol)*kilojoule/mole, maxIterations=int(1000000))\n",
        "  minpositions = simulation.context.getState(getPositions=True).getPositions()\n",
        "  app.PDBFile.writeFile(pdbfile.topology, minpositions, open(os.path.join(workDir2, \"pdb_min/\" + str(deg) + '_min.pdb'), 'w'))\n",
        "\n",
        "  energy_kcal =  (simulation.context.getState(getEnergy=True).getPotentialEnergy())\n",
        "  potential_energy.append(energy_kcal)\n",
        "  dihe_degree.append(deg)\n",
        "  for i, f in enumerate(system.getForces()):\n",
        "    state = simulation.context.getState(getEnergy=True, groups={i})\n",
        "    # print(f.getName(), state.getPotentialEnergy())\n",
        "  # print(str(deg) + \" =\", str(energy_kcal))\n",
        "  print(\"Running minimization for step:\" + str(deg))\n",
        "  print(str(energy_kcal), file=open(\"potential_energy.txt\", \"a\",))\n",
        "\n",
        "#Prepare the relative energy from MM\n",
        "import pandas as pd\n",
        "dataset = pd.read_csv('/content/potential_energy.txt', delimiter = \" \", header=None)\n",
        "df = pd.DataFrame(dataset)\n",
        "df = df[df.columns[:1]]\n",
        "new = df.to_numpy()\n",
        "energy_diff = (np.array(new) - min(new)) * 0.239006\n",
        "# print(np.round(energy_diff, 4))\n",
        "\n",
        "print(\"Degrees    Energy\")\n",
        "#save a dat file\n",
        "energy_mm = np.round(energy_diff, 4)\n",
        "a_file = open(\"mm.dat\", \"w\")\n",
        "for deg, row in zip(dihe_degree, energy_mm):\n",
        "    degree_str = str(\"{:.3f}\".format(deg))\n",
        "    energy_mm_str = str(\"{:.3f}\".format(row[0]))\n",
        "    string = degree_str.rjust(8, \" \") + energy_mm_str.rjust(8, \" \") + \" kcal/mol\"\n",
        "    print(string)\n",
        "    np.savetxt(a_file, row, fmt='%.6f')\n",
        "a_file.close()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "43AJCh7ckJ1Z",
        "outputId": "9ca8c626-ac52-4c08-9b82-2e8b8291b388",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Running minimization for step:-180\n",
            "Running minimization for step:-170\n",
            "Running minimization for step:-160\n",
            "Running minimization for step:-150\n",
            "Running minimization for step:-140\n",
            "Running minimization for step:-130\n",
            "Running minimization for step:-120\n",
            "Running minimization for step:-110\n",
            "Running minimization for step:-100\n",
            "Running minimization for step:-90\n",
            "Running minimization for step:-80\n",
            "Running minimization for step:-70\n",
            "Running minimization for step:-60\n",
            "Running minimization for step:-50\n",
            "Running minimization for step:-40\n",
            "Running minimization for step:-30\n",
            "Running minimization for step:-20\n",
            "Running minimization for step:-10\n",
            "Running minimization for step:0\n",
            "Running minimization for step:10\n",
            "Running minimization for step:20\n",
            "Running minimization for step:30\n",
            "Running minimization for step:40\n",
            "Running minimization for step:50\n",
            "Running minimization for step:60\n",
            "Running minimization for step:70\n",
            "Running minimization for step:80\n",
            "Running minimization for step:90\n",
            "Running minimization for step:100\n",
            "Running minimization for step:110\n",
            "Running minimization for step:120\n",
            "Running minimization for step:130\n",
            "Running minimization for step:140\n",
            "Running minimization for step:150\n",
            "Running minimization for step:160\n",
            "Running minimization for step:170\n",
            "Running minimization for step:180\n",
            "Degrees    Energy\n",
            "-180.000   3.898 kcal/mol\n",
            "-170.000   3.057 kcal/mol\n",
            "-160.000   2.225 kcal/mol\n",
            "-150.000   1.490 kcal/mol\n",
            "-140.000   0.903 kcal/mol\n",
            "-130.000   0.438 kcal/mol\n",
            "-120.000   0.167 kcal/mol\n",
            "-110.000   0.032 kcal/mol\n",
            "-100.000   0.062 kcal/mol\n",
            " -90.000   0.097 kcal/mol\n",
            " -80.000   0.173 kcal/mol\n",
            " -70.000   0.273 kcal/mol\n",
            " -60.000   0.404 kcal/mol\n",
            " -50.000   0.581 kcal/mol\n",
            " -40.000   0.829 kcal/mol\n",
            " -30.000   1.157 kcal/mol\n",
            " -20.000   1.565 kcal/mol\n",
            " -10.000   2.020 kcal/mol\n",
            "   0.000   2.474 kcal/mol\n",
            "  10.000   2.020 kcal/mol\n",
            "  20.000   1.564 kcal/mol\n",
            "  30.000   1.158 kcal/mol\n",
            "  40.000   0.828 kcal/mol\n",
            "  50.000   0.581 kcal/mol\n",
            "  60.000   0.404 kcal/mol\n",
            "  70.000   0.273 kcal/mol\n",
            "  80.000   0.173 kcal/mol\n",
            "  90.000   0.098 kcal/mol\n",
            " 100.000   0.000 kcal/mol\n",
            " 110.000   0.032 kcal/mol\n",
            " 120.000   0.167 kcal/mol\n",
            " 130.000   0.477 kcal/mol\n",
            " 140.000   0.903 kcal/mol\n",
            " 150.000   1.490 kcal/mol\n",
            " 160.000   2.225 kcal/mol\n",
            " 170.000   3.057 kcal/mol\n",
            " 180.000   3.898 kcal/mol\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Check the reference profile calculated with OpenMM**:\n",
        "\n",
        "#@markdown y-axis with relative energy in kcal/mol and x-axis with dihedral angle degrees.\n",
        "%matplotlib inline\n",
        "import matplotlib.pyplot as plt\n",
        "plt.style.use('seaborn-whitegrid')\n",
        "\n",
        "plt.plot(dihe_degree, ani_energies, linewidth = 1.5, label = model_name)\n",
        "plt.plot(dihe_degree, energy_diff, linewidth = 1.5, label = Force_field)\n",
        "plt.xticks(np.arange(min(dihe_degree), max(dihe_degree)+1, 60.0))\n",
        "plt.xlim([-180, 180])\n",
        "plt.legend(frameon=True)\n",
        "plt.xlabel('Dihedral Angle Degree')\n",
        "plt.ylabel('Relative energy (kcal/mol)')\n",
        "plt.savefig(\"ani_mm.png\", dpi=600, bbox_inches='tight')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 276
        },
        "id": "AyjJiobyDEpQ",
        "outputId": "cf363d7a-8498-47a0-f4f7-0eb1d0e3ed3b",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "%%bash\n",
        "#@title **Use a genetic algorithm to optimize dihedral values with respect to TorchANI**:\n",
        "\n",
        "#@markdown In this cell, we will optimize the dihedral values found in OpenMM minimization using a genetic algorithm from python package \"pyevolve\".\n",
        "\n",
        "source activate genetic\n",
        "python\n",
        "import numpy as npy\n",
        "import sys\n",
        "from pyevolve import G1DList\n",
        "from pyevolve import GSimpleGA\n",
        "from pyevolve import Selectors\n",
        "from pyevolve import Mutators\n",
        "from pyevolve import Initializators\n",
        "from pyevolve import GAllele\n",
        "import math\n",
        "\n",
        "ani_file=\"ani.dat\"\n",
        "mm_file=\"mm.dat\"\n",
        "degrees_file=\"degrees.dat\"\n",
        "\n",
        "ani=map(float,open(ani_file).read().split())\n",
        "mm=map(float,open(mm_file).read().split())\n",
        "degrees=open(degrees_file).read()\n",
        "\n",
        "angles=range(-180,(180+int(degrees)),int(degrees))\n",
        "\n",
        "###########################################################\n",
        "##  TWO CURVE FITTING\n",
        "###########################################################\n",
        "def calc_fitted_2graphs(PKIDVF1,PN1,PHASE1,PKIDVF2,PN2,PHASE2):\n",
        "\tvalues=[]\n",
        "\tfor i,ANGLE in enumerate(angles):\n",
        "\t\tEDIHEDRAL1=PKIDVF1*(1+math.cos(math.radians(PN1*ANGLE-PHASE1)))\n",
        "\t\tEDIHEDRAL2=PKIDVF2*(1+math.cos(math.radians(PN2*ANGLE-PHASE2)))\n",
        "\t\tvalues.append(EDIHEDRAL1+EDIHEDRAL2+mm[i])\n",
        "\tvalues=npy.array(values)\n",
        "\tvalues=values-min(values)\n",
        "\terr=[]\n",
        "\tfor i,value in enumerate(values):\n",
        "\t\terr.append(value-ani[i])\n",
        "\terr=npy.array(err)\n",
        "\trmsd=npy.sqrt(npy.sum(err**2)/len(err))\n",
        "\treturn rmsd\n",
        "\n",
        "#function for ranking chromosomes\n",
        "def eval_func_2graphs(chromosome):\n",
        "\tscore=0.0\n",
        "\trmsd=calc_fitted_2graphs(chromosome[0],chromosome[1],chromosome[2],chromosome[6]*chromosome[3],chromosome[4],chromosome[5])\n",
        "\tif chromosome[1] == chromosome[4] and chromosome[2] == chromosome[5] and chromosome[6] == 1:\n",
        "\t\trmsd=rmsd*2\n",
        "\tscore=1/rmsd\n",
        "\treturn score\n",
        "\n",
        "#initialize alleles\n",
        "setOfAlleles=GAllele.GAlleles()\n",
        "\n",
        "#first variable\n",
        "pkidvf=npy.arange(0.1,30.1,0.1)\n",
        "setOfAlleles.add(GAllele.GAlleleList(pkidvf))\n",
        "#second variable\n",
        "pn=npy.arange(1,8.1,1)\n",
        "setOfAlleles.add(GAllele.GAlleleList(pn))\n",
        "#third variable\n",
        "phase=npy.arange(-180,180.1,int(degrees))\n",
        "setOfAlleles.add(GAllele.GAlleleList(phase))\n",
        "\n",
        "#repeat assignment of variables for second curve\n",
        "setOfAlleles.add(GAllele.GAlleleList(pkidvf))\n",
        "setOfAlleles.add(GAllele.GAlleleList(pn))\n",
        "setOfAlleles.add(GAllele.GAlleleList(phase))\n",
        "\n",
        "#binary value for using 1 or 2 functions\n",
        "func1or2=[0,1]\n",
        "setOfAlleles.add(GAllele.GAlleleList(func1or2))\n",
        "\n",
        "#initialize genome with defined alleles\n",
        "genome = G1DList.G1DList(7)\n",
        "genome.setParams(allele=setOfAlleles)\n",
        "\n",
        "#define evaluator function\n",
        "genome.evaluator.set(eval_func_2graphs)\n",
        "genome.mutator.set(Mutators.G1DListMutatorAllele)\n",
        "genome.initializator.set(Initializators.G1DListInitializatorAllele)\n",
        "\n",
        "ga = GSimpleGA.GSimpleGA(genome)\n",
        "ga.selector.set(Selectors.GRouletteWheel)\n",
        "ga.setCrossoverRate(0.85)\n",
        "ga.setElitism(True)\n",
        "ga.setGenerations(5000)\n",
        "ga.evolve(freq_stats=1000)\n",
        "\n",
        "best=ga.bestIndividual()\n",
        "############################################################\n",
        "\n",
        "#only one plot for optimization\n",
        "print \"The optimized values for only 1 function are:\"\n",
        "print \"\\tPK/IDIVF = \\t\"+str(best[0])\n",
        "print \"\\tPHASE = \\t\"+str(best[2])\n",
        "print \"\\tPN = \\t\\t\"+str(best[1])\n",
        "\n",
        "print \"The optimized values for 2 functions are:\"\n",
        "print \"Function 1:\"\n",
        "print \"\\tPK/IDIVF = \\t\"+str(best[0])\n",
        "print \"\\tPHASE = \\t\"+str(best[2])\n",
        "print \"\\tPN = \\t\\t\"+str(best[1])\n",
        "print \"Function 2:\"\n",
        "print \"\\tPK/IDIVF = \\t\"+str(best[3])\n",
        "print \"\\tPHASE = \\t\"+str(best[5])\n",
        "print \"\\tPN = \\t\\t\"+str(best[4])\n",
        "\n",
        "f1=open('new_potentials.txt', 'w+')\n",
        "f1.write(str(best[0]) + \"\\n\")\n",
        "f1.write(str(best[2]) + \"\\n\")\n",
        "f1.write(str(best[1]) + \"\\n\")\n",
        "f1.write(str(best[3]) + \"\\n\")\n",
        "f1.write(str(best[5]) + \"\\n\")\n",
        "f1.write(str(best[4]) + \"\\n\")\n",
        "f1.close()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "RGKBstfoANVi",
        "outputId": "f619e8c9-7844-40f4-e11c-68742b959cc0",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Gen. 0 (0.00%): Max/Min/Avg Fitness(Raw) [0.10(0.36)/0.08(0.02)/0.08(0.08)]\n",
            "Gen. 1000 (20.00%): Max/Min/Avg Fitness(Raw) [3.58(3.35)/0.00(0.04)/3.11(2.98)]\n",
            "Gen. 2000 (40.00%): Max/Min/Avg Fitness(Raw) [3.67(3.35)/0.00(0.10)/3.29(3.05)]\n",
            "Gen. 3000 (60.00%): Max/Min/Avg Fitness(Raw) [3.60(3.35)/0.00(0.05)/3.17(3.00)]\n",
            "Gen. 4000 (80.00%): Max/Min/Avg Fitness(Raw) [3.35(3.35)/0.00(0.03)/3.19(3.19)]\n",
            "Gen. 5000 (100.00%): Max/Min/Avg Fitness(Raw) [3.63(3.35)/0.00(0.05)/3.20(3.02)]\n",
            "Total time elapsed: 67.514 seconds.\n",
            "The optimized values for only 1 function are:\n",
            "\tPK/IDIVF = \t4.8\n",
            "\tPHASE = \t180.0\n",
            "\tPN = \t\t2.0\n",
            "The optimized values for 2 functions are:\n",
            "Function 1:\n",
            "\tPK/IDIVF = \t4.8\n",
            "\tPHASE = \t180.0\n",
            "\tPN = \t\t2.0\n",
            "Function 2:\n",
            "\tPK/IDIVF = \t0.7000000000000001\n",
            "\tPHASE = \t180.0\n",
            "\tPN = \t\t1.0\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Check the new profile optimized with genetic algorithm**:\n",
        "\n",
        "#@markdown  The values that are printed in the previous cell, are the values that we should add to the force field to have a correct parametrization of the dihedral.\n",
        "\n",
        "#@markdown  Select how many functions do you want to add to your topology:\n",
        "\n",
        "dataset = pd.read_csv('/content/new_potentials.txt', delimiter = \" \", header=None)\n",
        "df = pd.DataFrame(dataset)\n",
        "PK_IDIVF1 = df.iloc[0]\n",
        "PHASE1 = df.iloc[1]\n",
        "PN1 = df.iloc[2]\n",
        "\n",
        "PK_IDIVF2 = df.iloc[3]\n",
        "PHASE2 = df.iloc[4]\n",
        "PN2 = df.iloc[5]\n",
        "\n",
        "\n",
        "functions = \"2\" #@param [\"1\", \"2\"]\n",
        "\n",
        "if functions == \"1\":\n",
        "  dict_params = {0: [PK_IDIVF1, PHASE1, PN1]}\n",
        "  values=[]\n",
        "  mm_file=\"mm.dat\"\n",
        "  mm=list(map(float,open(mm_file).read().split()))\n",
        "  angles=range(-180,(180+int(degrees_steps)),int(degrees_steps))\n",
        "  for i,ANGLE in enumerate(angles):\n",
        "    EDIHEDRAL1=PK_IDIVF1*(1+math.cos(math.radians(PN1*ANGLE-PHASE1)))\n",
        "    values.append(EDIHEDRAL1+mm[i])\n",
        "  values=np.array(values)\n",
        "  values=values-min(values)\n",
        "  # print(values)\n",
        "elif functions == \"2\":\n",
        "  dict_params = {0: [PK_IDIVF1, PHASE1, PN1], 1: [PK_IDIVF2, PHASE2, PN2]}\n",
        "  values=[]\n",
        "  mm_file=\"mm.dat\"\n",
        "  mm=list(map(float,open(mm_file).read().split()))\n",
        "  angles=range(-180,(180+int(degrees_steps)),int(degrees_steps))\n",
        "  for i,ANGLE in enumerate(angles):\n",
        "    EDIHEDRAL1=PK_IDIVF1*(1+math.cos(math.radians(PN1*ANGLE-PHASE1)))\n",
        "    EDIHEDRAL2=PK_IDIVF2*(1+math.cos(math.radians(PN2*ANGLE-PHASE2)))\n",
        "    values.append(EDIHEDRAL1+EDIHEDRAL2+mm[i])\n",
        "  values=np.array(values)\n",
        "  values=values-min(values)\n",
        "  # print(values)\n",
        "else:\n",
        "  pass\n",
        "\n",
        "#Plot ANI, MM and the new dihedral potential\n",
        "%matplotlib inline\n",
        "import matplotlib.pyplot as plt\n",
        "plt.style.use('seaborn-whitegrid')\n",
        "\n",
        "plt.plot(dihe_degree, ani_energies, linewidth = 1.5, label = model_name)\n",
        "plt.plot(dihe_degree, energy_diff, linewidth = 1.5, label = Force_field)\n",
        "plt.plot(dihe_degree, values, linewidth = 1.5, label = \"Optimized values\")\n",
        "plt.xticks(np.arange(min(dihe_degree), max(dihe_degree)+1, 60.0))\n",
        "plt.xlim([-180, 180])\n",
        "plt.legend(frameon=True)\n",
        "plt.xlabel('Dihedral Angle Degree')\n",
        "plt.ylabel('Relative energy (kcal/mol)')\n",
        "plt.savefig(\"ani_mm_ga.png\", dpi=600, bbox_inches='tight')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 276
        },
        "id": "InBMQW-vCM8j",
        "outputId": "06dc7bd9-c085-40d6-f72b-829ee33adc44",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **OpenMM minimization with new dihedral potential optimized with genetic algorithm:**\n",
        "#@markdown We are performing a minimization of the structure with the new dihedral energies parametrized.\n",
        "\n",
        "#@markdown **Important:** Force field, force constant and convergence threshold parameters will be the same from previous OpenMM minimization.\n",
        "\n",
        "from openmm import app, unit\n",
        "from openmm.app import HBonds, NoCutoff, PDBFile\n",
        "from openff.toolkit.topology import Molecule, Topology\n",
        "from openff.toolkit.typing.engines.smirnoff import ForceField\n",
        "from openff.toolkit.utils import get_data_file_path\n",
        "from simtk.openmm.app import PDBFile\n",
        "\n",
        "import openmm as mm\n",
        "from openmm import *\n",
        "from openmm.app import *\n",
        "from openmm.unit import *\n",
        "import pytraj as pt\n",
        "import xml.etree.ElementTree as ET\n",
        "xml = openmm.XmlSerializer.serialize(system)\n",
        "root = ET.fromstring(xml)\n",
        "\n",
        "from sys import stdout, exit, stderr\n",
        "import os, math, fnmatch\n",
        "\n",
        "workDir2 = \"/content/\"\n",
        "\n",
        "if os.path.exists(os.path.join(workDir2, \"potential_energy_new.txt\")):\n",
        "  os.remove(os.path.join(workDir2,\"potential_energy_new.txt\"))\n",
        "else:\n",
        "  pass\n",
        "\n",
        "# Create an OpenFF Molecule object for benzene from sdf\n",
        "from openff.toolkit.topology import Molecule\n",
        "molecule = Molecule.from_smiles(Smiles)\n",
        "# molecule = Molecule.from_file(\"/content/mol_files/0_min.mol\")\n",
        "\n",
        "# Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions\n",
        "from simtk.openmm.app import ForceField\n",
        "forcefield = ForceField('amber99sb.xml')\n",
        "\n",
        "# Register the  template generator\n",
        "forcefield.registerTemplateGenerator(type_generator_options.generator)\n",
        "\n",
        "potential_energy = []\n",
        "dihe_degree = []\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "  pdbfile = PDBFile(os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.pdb\"))\n",
        "  system = forcefield.createSystem(pdbfile.topology, nonbondedCutoff=1*nanometer, constraints=HBonds)\n",
        "\n",
        "\n",
        "  energy_expression = \"k*(1-cos(periodicity*theta-theta0))\"\n",
        "  custom_torsion_force = CustomTorsionForce(energy_expression)\n",
        "  custom_torsion_force.addGlobalParameter(\"k\", int(Force_constant))\n",
        "  custom_torsion_force.addGlobalParameter(\"periodicity\", 1)\n",
        "  custom_torsion_force.addGlobalParameter(\"theta0\", math.radians(deg))\n",
        "  custom_torsion_force.addTorsion(int(atom1), int(atom2), int(atom3), int(atom4))\n",
        "  system.addForce(custom_torsion_force)\n",
        "\n",
        "  dih = [f for f in system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "  count = 0\n",
        "  for k,v in dict_params.items():\n",
        "    PK_IDIVF, PHASE, PN = v\n",
        "    dih.addTorsion(int(atom1), int(atom2), int(atom3), int(atom4), PN, math.radians(PHASE)*radians, PK_IDIVF*kilojoules_per_mole*4.184)\n",
        "    count += 1\n",
        "\n",
        "  integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)\n",
        "  simulation = Simulation(pdbfile.topology, system, integrator)\n",
        "  simulation.context.setPositions(pdbfile.positions)\n",
        "\n",
        "  dih = [f for f in system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "  for i in range(dih.getNumTorsions()):\n",
        "    particle1, particle2, particle3, particle4, periodicity, phase, k = dih.getTorsionParameters(i)\n",
        "    if particle2 == int(atom2) and particle3 == int(atom3):\n",
        "      dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 1, 0, 0)\n",
        "      dih.updateParametersInContext(simulation.context)\n",
        "    elif particle2 == int(atom3) and particle3 == int(atom2):\n",
        "      dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 1, 0, 0)\n",
        "      dih.updateParametersInContext(simulation.context)\n",
        "\n",
        "  dih = [f for f in system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "  a = (dih.getNumTorsions() - 1) - count\n",
        "  b = 0\n",
        "  for k,v in dict_params.items():\n",
        "    PK_IDIVF, PHASE, PN = v\n",
        "    b += 1\n",
        "    dih.setTorsionParameters(a+b, particle1, particle2, particle3, particle4, PN, math.radians(PHASE)*radians, PK_IDIVF*kilojoules_per_mole*4.184)\n",
        "    dih.updateParametersInContext(simulation.context)\n",
        "\n",
        "  dih = [f for f in system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "  for i in range(dih.getNumTorsions()):\n",
        "    particle1, particle2, particle3, particle4, periodicity, phase, k = dih.getTorsionParameters(i)\n",
        "    # if particle2 == int(atom2) and particle3 == int(atom3):\n",
        "    #   print(dih.getTorsionParameters(i))\n",
        "\n",
        "  simulation.minimizeEnergy(tolerance=float(opt_tol)*kilojoule/mole, maxIterations=int(10000))\n",
        "  minpositions = simulation.context.getState(getPositions=True).getPositions()\n",
        "  app.PDBFile.writeFile(pdbfile.topology, minpositions, open(os.path.join(workDir2, \"pdb_min/\" + str(deg) + '_min_new.pdb'), 'w'))\n",
        "\n",
        "  energy_kcal =  (simulation.context.getState(getEnergy=True).getPotentialEnergy())\n",
        "  potential_energy.append(energy_kcal)\n",
        "  dihe_degree.append(deg)\n",
        "  for i, f in enumerate(system.getForces()):\n",
        "    state = simulation.context.getState(getEnergy=True, groups={i})\n",
        "    # print(f.getName(), state.getPotentialEnergy())\n",
        "\n",
        "  # print(str(deg) + \" =\", str(energy_kcal))\n",
        "  print(\"Running minimization for step:\" + str(deg))\n",
        "  print(str(energy_kcal), file=open(\"potential_energy_new.txt\", \"a\",))\n",
        "\n",
        "#Prepare the relative energy from MM with new dihedral potential\n",
        "import pandas as pd\n",
        "dataset = pd.read_csv('/content/potential_energy_new.txt', delimiter = \" \", header=None)\n",
        "df = pd.DataFrame(dataset)\n",
        "df = df[df.columns[:1]]\n",
        "new = df.to_numpy()\n",
        "energy_new = (np.array(new) - min(new)) * 0.239006\n",
        "\n",
        "print(\"Degrees    Energy\")\n",
        "energy_mm_new = np.round(energy_new, 4)\n",
        "a_file = open(\"mm_new.dat\", \"w\")\n",
        "for deg, row in zip(dihe_degree, energy_new):\n",
        "    degree_str = str(\"{:.3f}\".format(deg))\n",
        "    energy_new_str = str(\"{:.3f}\".format(row[0]))\n",
        "    string = degree_str.rjust(8, \" \") + energy_new_str.rjust(8, \" \") + \" kcal/mol\"\n",
        "    print(string)\n",
        "    np.savetxt(a_file, row, fmt='%.6f')\n",
        "a_file.close()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "hEqgrNWY4DOt",
        "outputId": "9ca172a9-e6d5-44a2-d611-9c26db48928f",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Running minimization for step:-180\n",
            "Running minimization for step:-170\n",
            "Running minimization for step:-160\n",
            "Running minimization for step:-150\n",
            "Running minimization for step:-140\n",
            "Running minimization for step:-130\n",
            "Running minimization for step:-120\n",
            "Running minimization for step:-110\n",
            "Running minimization for step:-100\n",
            "Running minimization for step:-90\n",
            "Running minimization for step:-80\n",
            "Running minimization for step:-70\n",
            "Running minimization for step:-60\n",
            "Running minimization for step:-50\n",
            "Running minimization for step:-40\n",
            "Running minimization for step:-30\n",
            "Running minimization for step:-20\n",
            "Running minimization for step:-10\n",
            "Running minimization for step:0\n",
            "Running minimization for step:10\n",
            "Running minimization for step:20\n",
            "Running minimization for step:30\n",
            "Running minimization for step:40\n",
            "Running minimization for step:50\n",
            "Running minimization for step:60\n",
            "Running minimization for step:70\n",
            "Running minimization for step:80\n",
            "Running minimization for step:90\n",
            "Running minimization for step:100\n",
            "Running minimization for step:110\n",
            "Running minimization for step:120\n",
            "Running minimization for step:130\n",
            "Running minimization for step:140\n",
            "Running minimization for step:150\n",
            "Running minimization for step:160\n",
            "Running minimization for step:170\n",
            "Running minimization for step:180\n",
            "Degrees    Energy\n",
            "-180.000   2.967 kcal/mol\n",
            "-170.000   2.446 kcal/mol\n",
            "-160.000   2.413 kcal/mol\n",
            "-150.000   2.860 kcal/mol\n",
            "-140.000   3.716 kcal/mol\n",
            "-130.000   4.837 kcal/mol\n",
            "-120.000   5.993 kcal/mol\n",
            "-110.000   7.058 kcal/mol\n",
            "-100.000   7.844 kcal/mol\n",
            " -90.000   8.064 kcal/mol\n",
            " -80.000   7.700 kcal/mol\n",
            " -70.000   6.792 kcal/mol\n",
            " -60.000   5.480 kcal/mol\n",
            " -50.000   3.972 kcal/mol\n",
            " -40.000   2.492 kcal/mol\n",
            " -30.000   1.243 kcal/mol\n",
            " -20.000   0.380 kcal/mol\n",
            " -10.000   0.001 kcal/mol\n",
            "   0.000   0.141 kcal/mol\n",
            "  10.000   0.000 kcal/mol\n",
            "  20.000   0.380 kcal/mol\n",
            "  30.000   1.243 kcal/mol\n",
            "  40.000   2.492 kcal/mol\n",
            "  50.000   3.972 kcal/mol\n",
            "  60.000   5.480 kcal/mol\n",
            "  70.000   6.792 kcal/mol\n",
            "  80.000   7.701 kcal/mol\n",
            "  90.000   8.064 kcal/mol\n",
            " 100.000   7.782 kcal/mol\n",
            " 110.000   7.058 kcal/mol\n",
            " 120.000   5.993 kcal/mol\n",
            " 130.000   4.838 kcal/mol\n",
            " 140.000   3.716 kcal/mol\n",
            " 150.000   2.861 kcal/mol\n",
            " 160.000   2.412 kcal/mol\n",
            " 170.000   2.446 kcal/mol\n",
            " 180.000   2.967 kcal/mol\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Check the profile calculated with new dihedral parameters on OpenMM**:\n",
        "\n",
        "#@markdown y-axis with relative energy in kcal/mol and x-axis with dihedral angle degrees.\n",
        "\n",
        "%matplotlib inline\n",
        "import matplotlib.pyplot as plt\n",
        "plt.style.use('seaborn-whitegrid')\n",
        "\n",
        "\n",
        "plt.plot(dihe_degree, ani_energies, linewidth = 1.5, label = model_name)\n",
        "plt.plot(dihe_degree, energy_diff, linewidth = 1.5, label = Force_field)\n",
        "plt.plot(dihe_degree, values, linewidth = 1.5, label = \"Optimized values\")\n",
        "plt.plot(dihe_degree, energy_new, linewidth = 1.5, label = str(Force_field) + \" new\")\n",
        "plt.xticks(np.arange(min(dihe_degree), max(dihe_degree)+1, 60.0))\n",
        "plt.xlim([-180, 180])\n",
        "plt.legend(frameon=True)\n",
        "plt.xlabel('Dihedral Angle Degree')\n",
        "plt.ylabel('Relative energy (kcal/mol)')\n",
        "plt.savefig(\"ani_mm_ga_new.png\", dpi=600, bbox_inches='tight')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 276
        },
        "id": "xh3ZI9Py5y5F",
        "outputId": "a42b57b1-95de-47d4-a3be-f2b3149103e0",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Building the new topology**:\n",
        "\n",
        "#@markdown Select the program of your choice:\n",
        "\n",
        "program = \"All\" #@param [\"All\", \"AMBER\", \"GROMACS\", \"OpenMM\"]\n",
        "\n",
        "from openff.toolkit.topology import Molecule, Topology\n",
        "import parmed\n",
        "\n",
        "topology = pdbfile.topology\n",
        "# Create the Open Forcefield Topology.\n",
        "\n",
        "omm_system = forcefield.createSystem(pdbfile.topology)\n",
        "integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)\n",
        "\n",
        "# Convert OpenMM System to a ParmEd structure.\n",
        "\n",
        "dih = [f for f in omm_system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "count = 0\n",
        "for k,v in dict_params.items():\n",
        "  PK_IDIVF, PHASE, PN = v\n",
        "  dih.addTorsion(int(atom1), int(atom2), int(atom3), int(atom4), PN, math.radians(PHASE)*radians, PK_IDIVF*kilojoules_per_mole*4.184)\n",
        "  count = count + 1\n",
        "\n",
        "simulation = Simulation(pdbfile.topology, omm_system, integrator)\n",
        "simulation.context.setPositions(pdbfile.positions)\n",
        "\n",
        "dih = [f for f in omm_system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "for i in range(dih.getNumTorsions()):\n",
        "  particle1, particle2, particle3, particle4, periodicity, phase, k = dih.getTorsionParameters(i)\n",
        "  if particle2 == int(atom2) and particle3 == int(atom3):\n",
        "    dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 0, 0, 0)\n",
        "    dih.updateParametersInContext(simulation.context)\n",
        "  elif particle2 == int(atom3) and particle3 == int(atom2):\n",
        "    dih.setTorsionParameters(i, particle1, particle2, particle3, particle4, 0, 0, 0)\n",
        "    dih.updateParametersInContext(simulation.context)\n",
        "\n",
        "dih = [f for f in omm_system.getForces() if isinstance(f, PeriodicTorsionForce)][0]\n",
        "a = (dih.getNumTorsions() - 1) - count\n",
        "b = 0\n",
        "for k,v in dict_params.items():\n",
        "  PK_IDIVF, PHASE, PN = v\n",
        "  b = b + 1\n",
        "  dih.setTorsionParameters(a+b, particle1, particle2, particle3, particle4, PN, math.radians(PHASE)*radians, PK_IDIVF*kilojoules_per_mole*4.184)\n",
        "  dih.updateParametersInContext(simulation.context)\n",
        "\n",
        "parmed_structure = parmed.openmm.load_topology(pdbfile.topology, omm_system, pdbfile.positions)\n",
        "\n",
        "if program == \"AMBER\":\n",
        "\n",
        "  parmed_structure.save('system_amber.prmtop', overwrite=True)\n",
        "  parmed_structure.save('system_amber.inpcrd', overwrite=True)\n",
        "  parmed_structure.save('system_amber.pdb', overwrite=True)\n",
        "  parmed_structure.save('system_amber.mol2', overwrite=True)\n",
        "\n",
        "  amber_top = os.path.exists('system_amber.prmtop')\n",
        "  amber_crd = os.path.exists('system_amber.inpcrd')\n",
        "  amber_pdb = os.path.exists('system_amber.pdb')\n",
        "  if amber_top == True and amber_crd == True and amber_pdb == True:\n",
        "    print(\"Successfully generated topology! :-)\")\n",
        "  else:\n",
        "    print(\"ERROR: Check your inputs! \")\n",
        "\n",
        "elif program == \"GROMACS\":\n",
        "\n",
        "  parmed_structure.save('system_gromacs.top', overwrite=True)\n",
        "  parmed_structure.save('system_gromacs.gro', overwrite=True)\n",
        "  parmed_structure.save('system_gromacs.pdb', overwrite=True)\n",
        "  gromacs_top = os.path.exists('system_gromacs.top')\n",
        "  gromacs_gro = os.path.exists('system_gromacs.gro')\n",
        "  gromacs_pdb = os.path.exists('system_gromacs.pdb')\n",
        "  if gromacs_top == True and gromacs_gro == True and gromacs_pdb == True:\n",
        "    print(\"Successfully generated topology! :-)\")\n",
        "  else:\n",
        "    print(\"ERROR: Check your inputs! \")\n",
        "\n",
        "elif program == \"OpenMM\":\n",
        "\n",
        "  parmed_structure.save('system_openMM.pdb', overwrite=True)\n",
        "  with open('system_openMM.xml', 'w') as output:\n",
        "    output.write(XmlSerializer.serialize(omm_system))\n",
        "  openmm_pdb = os.path.exists('system_openMM.pdb')\n",
        "  openmm_xml = os.path.exists('system_openMM.xml')\n",
        "  if openmm_pdb == True and openmm_xml == True:\n",
        "    print(\"Successfully generated topology! :-)\")\n",
        "  else:\n",
        "    print(\"ERROR: Check your inputs! \")\n",
        "\n",
        "else:\n",
        "\n",
        "  parmed_structure.save('system_amber.prmtop', overwrite=True)\n",
        "  parmed_structure.save('system_amber.inpcrd', overwrite=True)\n",
        "  parmed_structure.save('system_amber.pdb', overwrite=True)\n",
        "\n",
        "  parmed_structure.save('system_gromacs.top', overwrite=True)\n",
        "  parmed_structure.save('system_gromacs.gro', overwrite=True)\n",
        "  parmed_structure.save('system_gromacs.pdb', overwrite=True)\n",
        "\n",
        "  parmed_structure.save('system_openMM.pdb', overwrite=True)\n",
        "  with open('system_openMM.xml', 'w') as output:\n",
        "    output.write(XmlSerializer.serialize(omm_system))\n",
        "\n",
        "  amber_top = os.path.exists('system_amber.prmtop')\n",
        "  amber_crd = os.path.exists('system_amber.inpcrd')\n",
        "  amber_pdb = os.path.exists('system_amber.pdb')\n",
        "  gromacs_top = os.path.exists('system_gromacs.top')\n",
        "  gromacs_gro = os.path.exists('system_gromacs.gro')\n",
        "  gromacs_pdb = os.path.exists('system_gromacs.pdb')\n",
        "  openmm_pdb = os.path.exists('system_openMM.pdb')\n",
        "  openmm_xml = os.path.exists('system_openMM.xml')\n",
        "  if amber_top == True and amber_crd == True and amber_pdb == True and gromacs_top == True and gromacs_gro == True and gromacs_pdb == True and openmm_pdb == True and openmm_xml == True:\n",
        "    print(\"Successfully generated topology! :-)\")\n",
        "  else:\n",
        "    print(\"ERROR: Check your inputs! \")"
      ],
      "metadata": {
        "id": "a0PQhVpRAFmD",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "outputId": "31a37acc-7e35-4265-c4fe-8fe82898bd6a"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Successfully generated topology! :-)\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Download your results**\n",
        "from google.colab import files\n",
        "import locale\n",
        "def getpreferredencoding(do_setlocale = True):\n",
        "    return \"UTF-8\"\n",
        "locale.getpreferredencoding = getpreferredencoding\n",
        "\n",
        "if os.path.exists(\"dihedral_parameters.zip\"):\n",
        "  os.remove(\"dihedral_parameters.zip\")\n",
        "else:\n",
        "  pass\n",
        "\n",
        "!zip -FSr \"dihedral_parameters.zip\" \"mol_files\" \"pdb_min\" *\".gro\" *\".pdb\" *\".top\" *\".prmtop\" *\".inpcrd\" *\".png\" *.\"txt\" *.\"dat\" *.\"xml\" *.\"svg\"  >/dev/null 2>&1\n",
        "files.download('dihedral_parameters.zip')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 17
        },
        "id": "vncPOWSYmrck",
        "outputId": "9df442ef-8f12-4e09-af60-d251be983f52",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "\n",
              "    async function download(id, filename, size) {\n",
              "      if (!google.colab.kernel.accessAllowed) {\n",
              "        return;\n",
              "      }\n",
              "      const div = document.createElement('div');\n",
              "      const label = document.createElement('label');\n",
              "      label.textContent = `Downloading \"${filename}\": `;\n",
              "      div.appendChild(label);\n",
              "      const progress = document.createElement('progress');\n",
              "      progress.max = size;\n",
              "      div.appendChild(progress);\n",
              "      document.body.appendChild(div);\n",
              "\n",
              "      const buffers = [];\n",
              "      let downloaded = 0;\n",
              "\n",
              "      const channel = await google.colab.kernel.comms.open(id);\n",
              "      // Send a message to notify the kernel that we're ready.\n",
              "      channel.send({})\n",
              "\n",
              "      for await (const message of channel.messages) {\n",
              "        // Send a message to notify the kernel that we're ready.\n",
              "        channel.send({})\n",
              "        if (message.buffers) {\n",
              "          for (const buffer of message.buffers) {\n",
              "            buffers.push(buffer);\n",
              "            downloaded += buffer.byteLength;\n",
              "            progress.value = downloaded;\n",
              "          }\n",
              "        }\n",
              "      }\n",
              "      const blob = new Blob(buffers, {type: 'application/binary'});\n",
              "      const a = document.createElement('a');\n",
              "      a.href = window.URL.createObjectURL(blob);\n",
              "      a.download = filename;\n",
              "      div.appendChild(a);\n",
              "      a.click();\n",
              "      div.remove();\n",
              "    }\n",
              "  "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "download(\"download_a585a7f7-4de0-441a-b014-3bc090e0d149\", \"dihedral_parameters.zip\", 1638400)"
            ]
          },
          "metadata": {}
        }
      ]
    }
  ]
}