gjf_generation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Populating the interactive namespace from numpy and matplotlib\n"
     ]
    }
   ],
   "source": [
    "%pylab inline\n",
    "import os\n",
    "import pandas as pd\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n",
    "def right_spacing(coor_list):\n",
    "    coor_list_space=[]\n",
    "    for cline in coor_list:\n",
    "        split_coor=cline.split()\n",
    "        new_coor=''\n",
    "        space1=18\n",
    "        space2=4\n",
    "        space3=4\n",
    "        if len(split_coor[0]) == 2:\n",
    "            space1=17\n",
    "        for o in split_coor:  \n",
    "            if '-' in o:\n",
    "                index_list=[]\n",
    "                index_list.append(split_coor.index(o))\n",
    "                if 1 in index_list:\n",
    "                    space1=17\n",
    "                elif 2 in index_list:\n",
    "                    space2=3\n",
    "                elif 3 in index_list:\n",
    "                    space3=3\n",
    "        new_coor=str(split_coor[0])+space1*' '+str(split_coor[1])+'000'+space2*' '+str(split_coor[2])+'000'+space3*' '+str(split_coor[3])+'000\\n'\n",
    "        coor_list_space.append(new_coor)\n",
    "    return coor_list_space\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n",
    "def copy_structure(filename,keywords,space,suffix,numbering,by_num='No'):\n",
    "    # set by_num to 'yes' if you want the name of gjf to be filename (xyz file) + index of the conformer by order in the xyz file\n",
    "    # otherwise (follow by else: line below), the gjf will be named after the molecule name in the xyz file + suffix \n",
    "    xyz_output=[]\n",
    "\n",
    "    with open(filename) as output:\n",
    "        for line in output:\n",
    "            xyz_output+= [line]\n",
    "\n",
    "    Eopt_index_list =[i+1 for i,d in enumerate(xyz_output) if len(d)<5]\n",
    "    \n",
    "    Eopt_list=[]\n",
    "    for i in Eopt_index_list:\n",
    "        Eopt_list.append(xyz_output[i])\n",
    "\n",
    "    division1=[]\n",
    "    for j in range(0,len(Eopt_index_list)):\n",
    "        try:\n",
    "            a=xyz_output[Eopt_index_list[j]+1: Eopt_index_list[j+1]-1]\n",
    "            division1.append(a)\n",
    "        except IndexError:\n",
    "            b=xyz_output[Eopt_index_list[j]+1:]\n",
    "            division1.append(b)\n",
    "\n",
    "    division2=[]\n",
    "    division3=[]\n",
    "    for s in division1:\n",
    "        division2.append(right_spacing(s))\n",
    "\n",
    "    for structure in division2: \n",
    "        coor_content=''\n",
    "        for individual_structure in structure:\n",
    "            coor_content+=str(individual_structure)\n",
    "        content=keywords+coor_content+space\n",
    "        division3.append(content)\n",
    "\n",
    "    \n",
    "    if by_num=='No':\n",
    "        \n",
    "        filename=[]\n",
    "        for indv in Eopt_list:\n",
    "            filename_list=indv.split()\n",
    "            filename.append(filename_list[0]+'_'+suffix+'.gjf')\n",
    "        \n",
    "            #double check\n",
    "        for b,a in zip(filename,division3):\n",
    "            print(b,'\\n',a)\n",
    "\n",
    "        #write the file\n",
    "        for ifilename, gcontent in zip(filename,division3):\n",
    "            file = open(ifilename, \"w\") \n",
    "            file.write(gcontent) \n",
    "            file.close()\n",
    "\n",
    "    else:\n",
    "                    \n",
    "        select=[y-1 for y in numbering]\n",
    "        select1=[y+1 for y in select]\n",
    "\n",
    "        division4=[]\n",
    "        for o in select:\n",
    "            division4.append(division3[o])\n",
    "    \n",
    "        new_filename= filename[:-4]\n",
    "    \n",
    "        filename_list2=[]\n",
    "        for num2 in select1:\n",
    "            filename_list2.append(new_filename+'_'+str(num2)+'.gjf')\n",
    "    \n",
    "        for c,d in zip(filename_list2,division4):\n",
    "            print(c,d)\n",
    "            file = open(c, \"w\") \n",
    "            file.write(d) \n",
    "            file.close() \n",
    "    \n",
    "    return "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "keywords='''%nprocshared=12\n",
    "%mem=8GB\n",
    "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
    "\n",
    "Title Card Required\n",
    "\n",
    "1 1\n",
    "''' \n",
    "keywords2='''%nprocshared=12\n",
    "%mem=2GB\n",
    "# wb97xd/6-311g(d,p) int=ultrafine \n",
    "\n",
    "Title Card Required\n",
    "\n",
    "1 2\n",
    "''' \n",
    "\n",
    "space='''\n",
    "'''\n",
    "\n",
    "suffix='spe'\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "C_Me_RMe_R_1.gjf %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                  5.86320000   -3.15320000    1.32190000\n",
      "C                  6.16620000   -3.45520000    2.59150000\n",
      "N                  5.38770000   -4.07910000    3.54370000\n",
      "H                  7.15710000   -3.19930000    2.94370000\n",
      "H                  4.88130000   -3.39910000    0.92750000\n",
      "C                  5.81690000   -4.35920000    4.96350000\n",
      "C                  3.90450000   -4.02350000    3.49380000\n",
      "C                  4.50040000   -4.78090000    5.66480000\n",
      "C                  6.98230000   -5.45000000    5.18900000\n",
      "H                  6.11120000   -3.40220000    5.40780000\n",
      "C                  3.45510000   -3.97540000    4.94530000\n",
      "H                  3.52620000   -4.91950000    2.99010000\n",
      "H                  3.54510000   -3.13490000    2.96400000\n",
      "H                  4.51220000   -4.55340000    6.73300000\n",
      "H                  4.27640000   -5.84440000    5.54880000\n",
      "F                  2.22290000   -4.49030000    5.12220000\n",
      "F                  3.44190000   -2.70530000    5.41400000\n",
      "C                  6.58760000   -6.73470000    4.36550000\n",
      "C                  6.01380000   -7.86480000    4.98110000\n",
      "C                  6.79960000   -6.79920000    2.97390000\n",
      "C                  5.65360000   -9.01010000    4.24950000\n",
      "H                  5.82950000   -7.86480000    6.05550000\n",
      "C                  6.45610000   -7.93240000    2.21710000\n",
      "H                  7.25040000   -5.95170000    2.45740000\n",
      "C                  5.88330000   -9.03360000    2.86690000\n",
      "H                  5.61290000   -9.92040000    2.29130000\n",
      "C                  8.44000000   -5.02480000    4.84180000\n",
      "C                  8.84480000   -3.68330000    4.73390000\n",
      "C                  9.44420000   -6.00860000    4.69180000\n",
      "C                  10.16270000   -3.32660000    4.39010000\n",
      "H                  8.13830000   -2.87210000    4.90160000\n",
      "C                  10.77170000   -5.68300000    4.36400000\n",
      "H                  9.19330000   -7.06180000    4.83420000\n",
      "C                  11.11850000   -4.33550000    4.21230000\n",
      "H                  12.14410000   -4.06460000    3.95650000\n",
      "O                  6.96250000   -5.88680000    6.58070000\n",
      "Si                 7.55470000   -5.09570000    7.93500000\n",
      "C                  9.40930000   -5.25110000    8.17170000\n",
      "H                  9.94990000   -4.57690000    7.50250000\n",
      "H                  9.68990000   -4.99270000    9.19690000\n",
      "H                  9.74430000   -6.27310000    7.97240000\n",
      "C                  7.02280000   -3.30780000    8.09680000\n",
      "H                  7.38870000   -2.70970000    7.25880000\n",
      "H                  5.93400000   -3.21790000    8.13340000\n",
      "H                  7.43050000   -2.86360000    9.00970000\n",
      "C                  6.69100000   -6.13360000    9.63470000\n",
      "C                  5.18490000   -6.29040000    9.32310000\n",
      "H                  4.70140000   -5.31430000    9.20140000\n",
      "H                  5.01010000   -6.85280000    8.40070000\n",
      "H                  4.66730000   -6.80790000    10.13700000\n",
      "C                  7.44790000   -7.50180000    9.84740000\n",
      "H                  8.52320000   -7.29180000    9.91230000\n",
      "C                  6.87340000   -5.18380000    10.84670000\n",
      "H                  6.38760000   -5.58630000    11.74160000\n",
      "H                  7.93280000   -5.02720000    11.07600000\n",
      "H                  6.41880000   -4.20390000    10.66870000\n",
      "C                  7.06540000   -8.18890000    11.16900000\n",
      "H                  7.59550000   -9.14210000    11.27720000\n",
      "H                  7.34170000   -7.57950000    12.03420000\n",
      "H                  5.99270000   -8.39910000    11.22040000\n",
      "C                  7.25690000   -8.52380000    8.71740000\n",
      "H                  6.20720000   -8.80820000    8.59650000\n",
      "H                  7.63120000   -8.15240000    7.76170000\n",
      "H                  7.81830000   -9.44050000    8.93270000\n",
      "C                  6.81260000   -2.47790000    0.35930000\n",
      "H                  6.41690000   -2.59790000   -0.65730000\n",
      "C                  8.19160000   -3.15210000    0.38230000\n",
      "O                  9.08180000   -2.81960000    1.16790000\n",
      "C                  5.06010000   -10.20470000    4.96010000\n",
      "C                  6.69110000   -7.93400000    0.72560000\n",
      "C                  10.54970000   -1.87010000    4.25770000\n",
      "C                  11.80310000   -6.77630000    4.21450000\n",
      "F                  4.34360000   -11.01680000    4.13410000\n",
      "F                  6.01180000   -10.99250000    5.53000000\n",
      "F                  4.20990000   -9.85350000    5.96450000\n",
      "F                  5.85550000   -7.08230000    0.06780000\n",
      "F                  7.95350000   -7.54650000    0.39160000\n",
      "F                  6.51050000   -9.15390000    0.14810000\n",
      "F                  9.51450000   -1.06590000    3.88850000\n",
      "F                  11.54790000   -1.65040000    3.35950000\n",
      "F                  11.00010000   -1.36550000    5.44210000\n",
      "F                  12.92070000   -6.37890000    3.54580000\n",
      "F                  12.23330000   -7.24470000    5.41820000\n",
      "F                  11.32920000   -7.85960000    3.53840000\n",
      "C                  6.93040000   -0.98140000    0.63590000\n",
      "H                  5.95540000   -0.48890000    0.55330000\n",
      "H                  7.32600000   -0.78180000    1.63850000\n",
      "H                  7.61020000   -0.50940000   -0.08220000\n",
      "C                  8.40020000   -4.28850000   -0.58590000\n",
      "H                  9.37940000   -4.74400000   -0.41440000\n",
      "H                  7.62890000   -5.04680000   -0.43530000\n",
      "H                  8.35960000   -3.90780000   -1.60920000\n",
      "\n",
      "\n",
      "C_Me_RMe_R_3.gjf %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                  5.86530000   -3.16710000    1.32680000\n",
      "C                  6.16720000   -3.45670000    2.59950000\n",
      "N                  5.39280000   -4.08530000    3.55200000\n",
      "H                  7.15300000   -3.18540000    2.95450000\n",
      "H                  4.88830000   -3.42910000    0.93050000\n",
      "C                  5.82450000   -4.36250000    4.97150000\n",
      "C                  3.90930000   -4.03770000    3.50290000\n",
      "C                  4.50980000   -4.78370000    5.67650000\n",
      "C                  6.99070000   -5.45320000    5.19570000\n",
      "H                  6.11940000   -3.40470000    5.41370000\n",
      "C                  3.46150000   -3.98390000    4.95470000\n",
      "H                  3.53530000   -4.93860000    3.00460000\n",
      "H                  3.54470000   -3.15410000    2.96820000\n",
      "H                  4.52280000   -4.55130000    6.74370000\n",
      "H                  4.28800000   -5.84830000    5.56590000\n",
      "F                  2.23080000   -4.50090000    5.13560000\n",
      "F                  3.44600000   -2.71180000    5.41760000\n",
      "C                  6.59320000   -6.73960000    4.37590000\n",
      "C                  6.02650000   -7.87100000    4.99590000\n",
      "C                  6.79150000   -6.80250000    2.98230000\n",
      "C                  5.66940000   -9.01960000    4.26770000\n",
      "H                  5.84760000   -7.87060000    6.07130000\n",
      "C                  6.43260000   -7.93130000    2.22600000\n",
      "H                  7.23740000   -5.95450000    2.46240000\n",
      "C                  5.86710000   -9.03360000    2.88000000\n",
      "H                  5.57920000   -9.91460000    2.30410000\n",
      "C                  8.44700000   -5.02840000    4.84200000\n",
      "C                  9.45020000   -6.01220000    4.68600000\n",
      "C                  8.85130000   -3.68680000    4.73240000\n",
      "C                  10.77810000   -5.68570000    4.36000000\n",
      "H                  9.19950000   -7.06570000    4.82530000\n",
      "C                  10.16590000   -3.33020000    4.37640000\n",
      "H                  8.14620000   -2.87560000    4.90560000\n",
      "C                  11.12030000   -4.33910000    4.19140000\n",
      "H                  12.14200000   -4.06830000    3.92010000\n",
      "O                  6.97480000   -5.88630000    6.58850000\n",
      "Si                 7.57280000   -5.09250000    7.93860000\n",
      "C                  9.42910000   -5.24260000    8.16590000\n",
      "H                  9.96450000   -4.56690000    7.49400000\n",
      "H                  9.71400000   -4.98320000    9.18970000\n",
      "H                  9.76590000   -6.26370000    7.96510000\n",
      "C                  7.03720000   -3.30550000    8.10100000\n",
      "H                  7.39690000   -2.70750000    7.26020000\n",
      "H                  5.94840000   -3.21850000    8.14360000\n",
      "H                  7.44890000   -2.85910000    9.01110000\n",
      "C                  6.72110000   -6.12970000    9.64490000\n",
      "C                  5.21430000   -6.29370000    9.34030000\n",
      "H                  4.72620000   -5.31990000    9.21820000\n",
      "H                  5.03780000   -6.85920000    8.42010000\n",
      "H                  4.70260000   -6.81140000    10.15790000\n",
      "C                  7.48500000   -7.49400000    9.85740000\n",
      "H                  8.55970000   -7.27940000    9.91590000\n",
      "C                  6.90480000   -5.17630000    10.85370000\n",
      "H                  6.42470000   -5.57870000    11.75170000\n",
      "H                  7.96460000   -5.01470000    11.07800000\n",
      "H                  6.44540000   -4.19870000    10.67550000\n",
      "C                  7.11250000   -8.17900000    11.18310000\n",
      "H                  7.64710000   -9.12970000    11.29100000\n",
      "H                  7.39110000   -7.56600000    12.04500000\n",
      "H                  6.04100000   -8.39330000    11.24090000\n",
      "C                  7.29200000   -8.51990000    8.73140000\n",
      "H                  6.24300000   -8.81010000    8.61870000\n",
      "H                  7.65740000   -8.14880000    7.77210000\n",
      "H                  7.85980000   -9.43290000    8.94510000\n",
      "C                  6.81040000   -2.48840000    0.36250000\n",
      "H                  6.42260000   -2.62520000   -0.65510000\n",
      "C                  8.19920000   -3.14200000    0.40040000\n",
      "O                  9.08160000   -2.78460000    1.18380000\n",
      "C                  5.04410000   -10.19910000    4.97640000\n",
      "C                  6.64290000   -7.92580000    0.73070000\n",
      "C                  11.79960000   -6.78190000    4.16900000\n",
      "C                  10.55140000   -1.87380000    4.23640000\n",
      "F                  5.15240000   -11.36350000    4.27860000\n",
      "F                  5.60000000   -10.44160000    6.19540000\n",
      "F                  3.71370000   -10.01720000    5.19890000\n",
      "F                  6.40480000   -9.13110000    0.14340000\n",
      "F                  5.83130000   -7.03470000    0.09530000\n",
      "F                  7.91420000   -7.58470000    0.38070000\n",
      "F                  11.72620000   -7.74050000    5.13420000\n",
      "F                  13.08530000   -6.33310000    4.18910000\n",
      "F                  11.64610000   -7.43190000    2.98320000\n",
      "F                  11.02210000   -1.36920000    5.41290000\n",
      "F                  11.53450000   -1.65530000    3.32150000\n",
      "F                  9.51050000   -1.06890000    3.88500000\n",
      "C                  6.90450000   -0.98750000    0.62340000\n",
      "H                  5.92300000   -0.51020000    0.52880000\n",
      "H                  7.29010000   -0.77120000    1.62640000\n",
      "H                  7.58230000   -0.51340000   -0.09520000\n",
      "C                  8.42760000   -4.29070000   -0.54850000\n",
      "H                  9.41470000   -4.72590000   -0.36970000\n",
      "H                  7.66990000   -5.05980000   -0.38470000\n",
      "H                  8.38050000   -3.92820000   -1.57820000\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "numbering=[1,3]\n",
    "copy_structure('C_Me_RMe_R.xyz',keywords,space,suffix,numbering,by_num='yes')\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "C_Me_EE_1_spe.gjf \n",
      " %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                  3.878365000   -0.960929000    2.209887000\n",
      "C                  2.473959000   -1.036733000    1.964191000\n",
      "C                  4.674637000   -2.019900000    1.913512000\n",
      "N                  1.595777000   -0.119658000    2.266132000\n",
      "H                  2.068147000   -1.916772000    1.473578000\n",
      "H                  4.312367000   -0.055247000    2.621979000\n",
      "H                  4.213827000   -2.912274000    1.489280000\n",
      "C                  0.126650000   -0.256158000    1.970464000\n",
      "C                  1.869256000    1.095235000    3.051875000\n",
      "C                 -0.531674000    0.796011000    2.888102000\n",
      "C                 -0.191568000   -0.137667000    0.418791000\n",
      "H                 -0.145491000   -1.268754000    2.269083000\n",
      "C                  0.569084000    1.237981000    3.845590000\n",
      "H                  2.011351000    1.954085000    2.388919000\n",
      "H                  2.730499000    0.967649000    3.706355000\n",
      "H                 -1.382979000    0.392322000    3.437973000\n",
      "H                 -0.869308000    1.669175000    2.329675000\n",
      "F                  0.404524000    2.496050000    4.310301000\n",
      "F                  0.624822000    0.390566000    4.918369000\n",
      "C                 -1.723873000   -0.071757000    0.240246000\n",
      "C                 -2.321760000    0.698432000   -0.763541000\n",
      "C                 -2.553559000   -0.891310000    1.017811000\n",
      "C                 -3.702446000    0.660636000   -0.972236000\n",
      "H                 -1.721288000    1.328997000   -1.406851000\n",
      "C                 -3.931477000   -0.925514000    0.811936000\n",
      "H                 -2.142346000   -1.536082000    1.786217000\n",
      "C                 -4.519111000   -0.147247000   -0.184526000\n",
      "H                 -5.589809000   -0.176758000   -0.348017000\n",
      "C                  0.568538000    1.078767000   -0.154358000\n",
      "C                  0.129156000    2.403971000   -0.003525000\n",
      "C                  1.793015000    0.868172000   -0.793243000\n",
      "C                  0.892193000    3.471085000   -0.483821000\n",
      "H                 -0.828879000    2.627905000    0.451164000\n",
      "C                  2.546223000    1.933993000   -1.286512000\n",
      "H                  2.155397000   -0.141543000   -0.929130000\n",
      "C                  2.105884000    3.245691000   -1.134637000\n",
      "H                  2.683878000    4.074216000   -1.526479000\n",
      "O                  0.322192000   -1.345677000   -0.135194000\n",
      "Si                 -0.038779000   -2.193641000   -1.610442000\n",
      "C                 -1.743899000   -2.994029000   -1.522074000\n",
      "H                 -2.544275000   -2.263361000   -1.673863000\n",
      "H                 -1.834969000   -3.738012000   -2.323150000\n",
      "H                 -1.935930000   -3.509340000   -0.575282000\n",
      "C                  0.002109000   -0.984995000   -3.061105000\n",
      "H                 -0.311834000   -1.504544000   -3.973639000\n",
      "H                 -0.696435000   -0.153773000   -2.922448000\n",
      "H                  0.994105000   -0.560604000   -3.248633000\n",
      "C                  1.332993000   -3.537772000   -1.805363000\n",
      "C                  2.735796000   -2.928603000   -1.585225000\n",
      "H                  2.907777000   -2.063559000   -2.237320000\n",
      "H                  2.893325000   -2.593809000   -0.554456000\n",
      "H                  3.523840000   -3.655305000   -1.818819000\n",
      "C                  1.067513000   -4.785769000   -0.883979000\n",
      "H                  0.055569000   -5.137562000   -1.129673000\n",
      "C                  1.251178000   -3.982078000   -3.292473000\n",
      "H                  2.038577000   -4.706728000   -3.525211000\n",
      "H                  0.292516000   -4.457760000   -3.533671000\n",
      "H                  1.391127000   -3.140975000   -3.978484000\n",
      "C                  2.015855000   -5.974797000   -1.139160000\n",
      "H                  1.749297000   -6.808252000   -0.479694000\n",
      "H                  1.959835000   -6.347545000   -2.164956000\n",
      "H                  3.061605000   -5.718990000   -0.930069000\n",
      "C                  1.071370000   -4.474710000    0.623594000\n",
      "H                  2.078798000   -4.205697000    0.971338000\n",
      "H                  0.388470000   -3.660489000    0.886851000\n",
      "H                  0.769554000   -5.358922000    1.195260000\n",
      "C                  3.853997000    1.612371000   -1.966002000\n",
      "C                  0.415510000    4.885155000   -0.240120000\n",
      "C                 -4.760393000   -1.883614000    1.634244000\n",
      "C                 -4.299192000    1.546165000   -2.042342000\n",
      "F                  3.688710000    0.641379000   -2.895171000\n",
      "F                  4.754386000    1.139955000   -1.068905000\n",
      "F                  4.395536000    2.679672000   -2.568781000\n",
      "F                  0.900982000    5.737986000   -1.157278000\n",
      "F                  0.820281000    5.315746000    0.975803000\n",
      "F                 -0.930282000    4.959442000   -0.263380000\n",
      "F                 -3.498391000    1.590216000   -3.129832000\n",
      "F                 -4.439225000    2.811446000   -1.597809000\n",
      "F                 -5.509046000    1.109671000   -2.431541000\n",
      "F                 -4.633775000   -3.145025000    1.167923000\n",
      "F                 -6.064170000   -1.565356000    1.615317000\n",
      "F                 -4.348073000   -1.895178000    2.922080000\n",
      "C                  6.143897000   -2.069802000    2.119794000\n",
      "H                  6.401935000   -2.911746000    2.776837000\n",
      "H                  6.647787000   -2.269770000    1.164104000\n",
      "H                  6.543030000   -1.146995000    2.547408000\n",
      "\n",
      "\n",
      "C_Me_EE_10_spe.gjf \n",
      " %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                 -3.701552000    0.558222000    2.512529000\n",
      "C                 -2.311719000    0.604826000    2.193593000\n",
      "C                 -4.533471000    1.511169000    2.018555000\n",
      "N                 -1.431434000   -0.305013000    2.515239000\n",
      "H                 -1.926052000    1.433216000    1.607783000\n",
      "H                 -4.104082000   -0.267455000    3.091340000\n",
      "H                 -4.101741000    2.317971000    1.426621000\n",
      "C                  0.022473000   -0.287599000    2.087849000\n",
      "C                 -1.747968000   -1.482498000    3.348302000\n",
      "C                  0.550172000   -1.629326000    2.633090000\n",
      "C                  0.217604000    0.007947000    0.536218000\n",
      "H                  0.482703000    0.540670000    2.631265000\n",
      "C                 -0.366214000   -1.942173000    3.803173000\n",
      "H                 -2.229761000   -2.258309000    2.744353000\n",
      "H                 -2.380853000   -1.210293000    4.193893000\n",
      "H                  1.588657000   -1.579668000    2.958526000\n",
      "H                  0.452576000   -2.432902000    1.901790000\n",
      "F                 -0.364813000   -3.245831000    4.158289000\n",
      "F                  0.006755000   -1.201215000    4.892596000\n",
      "C                  1.675759000   -0.259046000    0.113558000\n",
      "C                  2.749450000   -0.096076000    0.995428000\n",
      "C                  1.964000000   -0.549932000   -1.226250000\n",
      "C                  4.066876000   -0.250379000    0.561149000\n",
      "H                  2.590806000    0.167024000    2.034322000\n",
      "C                  3.281119000   -0.692437000   -1.661463000\n",
      "H                  1.161375000   -0.665156000   -1.945418000\n",
      "C                  4.343803000   -0.552966000   -0.769852000\n",
      "H                  5.366348000   -0.676426000   -1.106352000\n",
      "C                 -0.780656000   -0.850997000   -0.272524000\n",
      "C                 -0.592740000   -2.228146000   -0.467003000\n",
      "C                 -1.939574000   -0.269249000   -0.790123000\n",
      "C                 -1.557352000   -2.995911000   -1.121439000\n",
      "H                  0.325352000   -2.713795000   -0.156317000\n",
      "C                 -2.907308000   -1.040492000   -1.438334000\n",
      "H                 -2.073966000    0.800429000   -0.710970000\n",
      "C                 -2.729587000   -2.410633000   -1.603454000\n",
      "H                 -3.474991000   -3.009468000   -2.112913000\n",
      "O                 -0.119774000    1.376240000    0.325793000\n",
      "Si                 0.721695000    2.888868000    0.305195000\n",
      "C                  1.204010000    3.254508000    2.099280000\n",
      "H                  1.880164000    2.488730000    2.498249000\n",
      "H                  1.745203000    4.204638000    2.165887000\n",
      "H                  0.341209000    3.327316000    2.772794000\n",
      "C                  2.280198000    2.896593000   -0.753485000\n",
      "H                  2.571065000    3.940835000   -0.924690000\n",
      "H                  3.124243000    2.410693000   -0.255744000\n",
      "H                  2.148008000    2.432729000   -1.735465000\n",
      "C                 -0.548781000    4.183343000   -0.352836000\n",
      "C                 -0.057255000    5.551858000    0.193300000\n",
      "H                 -0.018805000    5.566509000    1.287509000\n",
      "H                  0.940051000    5.814887000   -0.180789000\n",
      "H                 -0.735260000    6.357699000   -0.106540000\n",
      "C                 -0.565352000    4.227625000   -1.926725000\n",
      "H                  0.462849000    4.466336000   -2.233424000\n",
      "C                 -1.956269000    3.927576000    0.229814000\n",
      "H                 -2.637562000    4.753189000   -0.009086000\n",
      "H                 -2.406530000    3.010124000   -0.166581000\n",
      "H                 -1.926370000    3.855655000    1.326102000\n",
      "C                 -0.934407000    2.891785000   -2.596549000\n",
      "H                 -0.816763000    2.974506000   -3.682504000\n",
      "H                 -0.304766000    2.060679000   -2.263225000\n",
      "H                 -1.979078000    2.614550000   -2.412780000\n",
      "C                 -1.464945000    5.333925000   -2.514278000\n",
      "H                 -2.523040000    5.169447000   -2.278762000\n",
      "H                 -1.192097000    6.334804000   -2.168979000\n",
      "H                 -1.376602000    5.335930000   -3.606169000\n",
      "C                 -4.158416000   -0.346442000   -1.916565000\n",
      "C                 -1.348317000   -4.487926000   -1.246867000\n",
      "C                  3.540053000   -0.921768000   -3.132640000\n",
      "C                  5.183579000    0.008901000    1.543144000\n",
      "F                 -4.848579000    0.165020000   -0.856832000\n",
      "F                 -4.984293000   -1.170204000   -2.575399000\n",
      "F                 -3.870225000    0.696560000   -2.721391000\n",
      "F                 -2.034004000   -5.001584000   -2.281115000\n",
      "F                 -1.764998000   -5.118427000   -0.124928000\n",
      "F                 -0.044610000   -4.787755000   -1.411800000\n",
      "F                  6.341715000   -0.540726000    1.147644000\n",
      "F                  4.877963000   -0.483221000    2.765163000\n",
      "F                  5.382861000    1.337805000    1.690731000\n",
      "F                  4.763721000   -1.431162000   -3.351782000\n",
      "F                  3.448550000    0.242044000   -3.812907000\n",
      "F                  2.630812000   -1.765939000   -3.661999000\n",
      "C                 -6.007142000    1.533199000    2.187942000\n",
      "H                 -6.331555000    2.501041000    2.592110000\n",
      "H                 -6.481413000    1.441428000    1.200275000\n",
      "H                 -6.372934000    0.730287000    2.832485000\n",
      "\n",
      "\n",
      "C_Me_EE_2_spe.gjf \n",
      " %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                  3.912352000   -0.961433000    2.178109000\n",
      "C                  2.507352000   -1.051920000    1.940693000\n",
      "C                  4.719724000   -2.007258000    1.865504000\n",
      "N                  1.619855000   -0.150217000    2.261265000\n",
      "H                  2.109558000   -1.930220000    1.440621000\n",
      "H                  4.337917000   -0.054791000    2.596804000\n",
      "H                  4.267303000   -2.900827000    1.434801000\n",
      "C                  0.150838000   -0.300326000    1.973402000\n",
      "C                  1.883000000    1.054675000    3.065214000\n",
      "C                 -0.515346000    0.721214000    2.919781000\n",
      "C                 -0.180306000   -0.149090000    0.427600000\n",
      "H                 -0.104393000   -1.323539000    2.249685000\n",
      "C                  0.588465000    1.164367000    3.873488000\n",
      "H                  2.006612000    1.926234000    2.415469000\n",
      "H                  2.752132000    0.928703000    3.709461000\n",
      "H                 -1.352473000    0.291051000    3.471410000\n",
      "H                 -0.875086000    1.599308000    2.383293000\n",
      "F                  0.409788000    2.412240000    4.360345000\n",
      "F                  0.668204000    0.300949000    4.931827000\n",
      "C                 -1.715115000   -0.118151000    0.259456000\n",
      "C                 -2.520054000   -0.973762000    1.024203000\n",
      "C                 -2.337689000    0.656277000   -0.725991000\n",
      "C                 -3.897758000   -1.038534000    0.824275000\n",
      "H                 -2.089402000   -1.623113000    1.777860000\n",
      "C                 -3.718194000    0.588540000   -0.928257000\n",
      "H                 -1.756626000    1.313718000   -1.360222000\n",
      "C                 -4.510188000   -0.255063000   -0.152997000\n",
      "H                 -5.580746000   -0.307627000   -0.311461000\n",
      "C                  0.544629000    1.100941000   -0.118144000\n",
      "C                  0.065189000    2.409366000    0.056205000\n",
      "C                  1.780190000    0.939404000   -0.749908000\n",
      "C                  0.798420000    3.508026000   -0.398504000\n",
      "H                 -0.895557000    2.595619000    0.521750000\n",
      "C                  2.508613000    2.037315000   -1.208960000\n",
      "H                  2.173727000   -0.056300000   -0.902411000\n",
      "C                  2.027264000    3.331948000   -1.036369000\n",
      "H                  2.591162000    4.185819000   -1.392896000\n",
      "O                  0.360364000   -1.328547000   -0.161154000\n",
      "Si                 0.016093000   -2.139347000   -1.661153000\n",
      "C                 -1.673178000   -2.974914000   -1.596941000\n",
      "H                 -2.488028000   -2.255536000   -1.723501000\n",
      "H                 -1.751541000   -3.694251000   -2.421521000\n",
      "H                 -1.852644000   -3.524241000   -0.666961000\n",
      "C                  0.034900000   -0.887330000   -3.074952000\n",
      "H                 -0.267022000   -1.385388000   -4.003376000\n",
      "H                 -0.679758000   -0.074188000   -2.913493000\n",
      "H                  1.018946000   -0.438490000   -3.247078000\n",
      "C                  1.413122000   -3.450770000   -1.895584000\n",
      "C                  2.803944000   -2.823512000   -1.652049000\n",
      "H                  2.960664000   -1.933272000   -2.273365000\n",
      "H                  2.953717000   -2.521873000   -0.610059000\n",
      "H                  3.605627000   -3.526974000   -1.909216000\n",
      "C                  1.168755000   -4.732616000   -1.015785000\n",
      "H                  0.165197000   -5.096519000   -1.277666000\n",
      "C                  1.342502000   -3.848318000   -3.396443000\n",
      "H                  2.142439000   -4.551940000   -3.650029000\n",
      "H                  0.392500000   -4.331779000   -3.655780000\n",
      "H                  1.470142000   -2.983349000   -4.054578000\n",
      "C                  2.142031000   -5.893652000   -1.303793000\n",
      "H                  3.181214000   -5.624220000   -1.079578000\n",
      "H                  1.888307000   -6.753523000   -0.673835000\n",
      "H                  2.099547000   -6.233402000   -2.341625000\n",
      "C                  1.159695000   -4.470137000    0.501005000\n",
      "H                  2.160225000   -4.193229000    0.862274000\n",
      "H                  0.460016000   -3.678128000    0.787070000\n",
      "H                  0.872632000   -5.377948000    1.042493000\n",
      "C                  3.838971000    1.769371000   -1.867326000\n",
      "C                  0.215077000    4.896007000   -0.253347000\n",
      "C                 -4.341713000    1.480652000   -1.977445000\n",
      "C                 -4.698470000   -2.033887000    1.630190000\n",
      "F                  4.357882000    2.863582000   -2.440998000\n",
      "F                  3.722642000    0.810033000   -2.815514000\n",
      "F                  4.736750000    1.310094000   -0.960374000\n",
      "F                  1.181636000    5.829513000   -0.186903000\n",
      "F                 -0.535462000    4.990945000    0.865683000\n",
      "F                 -0.578510000    5.198377000   -1.298205000\n",
      "F                 -4.274240000   -2.068063000    2.913729000\n",
      "F                 -4.549740000   -3.280519000    1.131887000\n",
      "F                 -6.008813000   -1.743058000    1.630383000\n",
      "F                 -4.496134000    2.736507000   -1.511133000\n",
      "F                 -5.549013000    1.031138000   -2.359480000\n",
      "F                 -3.554499000    1.554513000   -3.073026000\n",
      "C                  6.190752000   -2.041089000    2.062187000\n",
      "H                  6.691010000   -2.225264000    1.101432000\n",
      "H                  6.581220000   -1.117755000    2.496604000\n",
      "H                  6.463246000   -2.886337000    2.709079000\n",
      "\n",
      "\n",
      "C_Me_EE_3_spe.gjf \n",
      " %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                  3.772895000   -0.881726000    2.448080000\n",
      "C                  2.377645000   -0.974760000    2.162390000\n",
      "C                  4.575904000   -1.955852000    2.235934000\n",
      "N                  1.486768000   -0.046076000    2.380777000\n",
      "H                  1.991240000   -1.882784000    1.709013000\n",
      "H                  4.193621000    0.044641000    2.826450000\n",
      "H                  4.128477000   -2.867539000    1.839997000\n",
      "C                  0.024893000   -0.215410000    2.065427000\n",
      "C                  1.732885000    1.217926000    3.094465000\n",
      "C                 -0.661709000    0.877302000    2.913302000\n",
      "C                 -0.256369000   -0.184728000    0.505383000\n",
      "H                 -0.241631000   -1.214959000    2.410882000\n",
      "C                  0.418741000    1.392661000    3.857429000\n",
      "H                  1.876251000    2.035105000    2.381127000\n",
      "H                  2.584676000    1.142750000    3.768979000\n",
      "H                 -1.512911000    0.494148000    3.477722000\n",
      "H                 -1.004499000    1.711041000    2.300554000\n",
      "F                  0.231093000    2.674593000    4.240696000\n",
      "F                  0.468019000    0.614071000    4.981662000\n",
      "C                 -1.780240000   -0.212371000    0.264382000\n",
      "C                 -2.646035000   -0.889218000    1.134137000\n",
      "C                 -2.323573000    0.336106000   -0.902618000\n",
      "C                 -4.008105000   -0.995387000    0.856050000\n",
      "H                 -2.282354000   -1.356396000    2.041584000\n",
      "C                 -3.683176000    0.207186000   -1.192855000\n",
      "H                 -1.691283000    0.863220000   -1.606690000\n",
      "C                 -4.538667000   -0.450992000   -0.313174000\n",
      "H                 -5.596396000   -0.536388000   -0.531692000\n",
      "C                  0.435075000    1.053084000   -0.108998000\n",
      "C                  1.702294000    0.914433000   -0.682811000\n",
      "C                 -0.127509000    2.338278000   -0.058996000\n",
      "C                  2.387737000    2.018896000   -1.193164000\n",
      "H                  2.153912000   -0.066437000   -0.747257000\n",
      "C                  0.564882000    3.443183000   -0.558732000\n",
      "H                 -1.126851000    2.494430000    0.330824000\n",
      "C                  1.828076000    3.292710000   -1.131589000\n",
      "H                  2.357405000    4.149888000   -1.530709000\n",
      "O                  0.354143000   -1.376121000    0.019013000\n",
      "Si                 0.014517000   -2.421597000   -1.324737000\n",
      "C                 -1.596510000   -3.358704000   -1.021154000\n",
      "H                 -2.468286000   -2.735100000   -1.240829000\n",
      "H                 -1.654161000   -4.228456000   -1.686818000\n",
      "H                 -1.699103000   -3.726399000    0.004863000\n",
      "C                 -0.179188000   -1.436661000   -2.928244000\n",
      "H                  0.075476000   -2.070799000   -3.785426000\n",
      "H                 -1.216798000   -1.117036000   -3.071487000\n",
      "H                  0.457194000   -0.548107000   -2.985148000\n",
      "C                  1.492248000   -3.668576000   -1.306866000\n",
      "C                  1.325358000   -4.597373000   -2.537050000\n",
      "H                  0.363576000   -5.121999000   -2.517084000\n",
      "H                  1.387635000   -4.060457000   -3.488446000\n",
      "H                  2.100928000   -5.372789000   -2.548268000\n",
      "C                  2.905953000   -2.980337000   -1.301992000\n",
      "H                  2.896919000   -2.257586000   -0.470628000\n",
      "C                  1.326827000   -4.543052000   -0.036840000\n",
      "H                  2.023670000   -5.388488000   -0.041935000\n",
      "H                  1.506116000   -3.976329000    0.887880000\n",
      "H                  0.321631000   -4.969468000    0.035990000\n",
      "C                  4.073469000   -3.951008000   -1.023457000\n",
      "H                  5.023286000   -3.403176000   -1.039789000\n",
      "H                  3.994904000   -4.453327000   -0.053446000\n",
      "H                  4.145414000   -4.730643000   -1.789497000\n",
      "C                  3.238123000   -2.190779000   -2.581517000\n",
      "H                  3.383071000   -2.860138000   -3.436298000\n",
      "H                  2.464745000   -1.469467000   -2.855967000\n",
      "H                  4.168567000   -1.628661000   -2.447595000\n",
      "C                 -0.043196000    4.820955000   -0.421963000\n",
      "C                  3.724025000    1.789151000   -1.857362000\n",
      "C                 -4.183873000    0.748734000   -2.511008000\n",
      "C                 -4.885196000   -1.777430000    1.805648000\n",
      "F                  0.276966000    5.362374000    0.774143000\n",
      "F                 -1.388486000    4.771800000   -0.492548000\n",
      "F                  0.399054000    5.654656000   -1.378160000\n",
      "F                  4.419411000    2.928135000   -2.004124000\n",
      "F                  3.571966000    1.233495000   -3.076888000\n",
      "F                  4.481971000    0.931183000   -1.127430000\n",
      "F                 -4.512223000   -1.569796000    3.089077000\n",
      "F                 -4.781867000   -3.102876000    1.572834000\n",
      "F                 -6.178623000   -1.437686000    1.686241000\n",
      "F                 -5.524118000    0.759051000   -2.578146000\n",
      "F                 -3.722866000   -0.010395000   -3.533824000\n",
      "F                 -3.739516000    2.004450000   -2.720630000\n",
      "C                  6.036447000   -1.997397000    2.497745000\n",
      "H                  6.265691000   -2.799576000    3.212823000\n",
      "H                  6.572988000   -2.257114000    1.574892000\n",
      "H                  6.425281000   -1.052314000    2.884191000\n",
      "\n",
      "\n",
      "C_Me_EE_7_spe.gjf \n",
      " %nprocshared=12\n",
      "%mem=8GB\n",
      "# opt freq b3lyp/6-31g(d) int=ultrafine\n",
      "\n",
      "Title Card Required\n",
      "\n",
      "1 1\n",
      "C                 -3.846617000    1.141728000    2.268467000\n",
      "C                 -2.431785000    1.166806000    2.079016000\n",
      "C                 -4.566705000    2.285852000    2.141204000\n",
      "N                 -1.626791000    0.152205000    2.243310000\n",
      "H                 -1.955757000    2.092869000    1.770130000\n",
      "H                 -4.348014000    0.207735000    2.502770000\n",
      "H                 -4.037247000    3.206126000    1.892412000\n",
      "C                 -0.155284000    0.229105000    1.995820000\n",
      "C                 -2.038084000   -1.175447000    2.732164000\n",
      "C                  0.419810000   -0.880407000    2.898684000\n",
      "C                  0.191808000    0.153842000    0.445031000\n",
      "H                  0.158498000    1.218949000    2.325750000\n",
      "C                 -0.756638000   -1.761533000    3.350126000\n",
      "H                 -2.382117000   -1.793880000    1.899716000\n",
      "H                 -2.821293000   -1.085729000    3.485429000\n",
      "H                  0.885601000   -0.447978000    3.786990000\n",
      "H                  1.171504000   -1.486243000    2.394270000\n",
      "F                 -0.605971000   -3.057104000    2.964068000\n",
      "F                 -0.863116000   -1.755564000    4.709178000\n",
      "C                  1.726032000    0.077131000    0.288572000\n",
      "C                  2.327059000   -0.671070000   -0.730066000\n",
      "C                  2.555977000    0.861809000    1.101395000\n",
      "C                  3.710121000   -0.641499000   -0.923482000\n",
      "H                  1.726462000   -1.277943000   -1.395791000\n",
      "C                  3.936137000    0.888878000    0.909442000\n",
      "H                  2.145453000    1.483314000    1.888931000\n",
      "C                  4.526153000    0.135462000   -0.104673000\n",
      "H                  5.598649000    0.159715000   -0.257125000\n",
      "C                 -0.566840000   -1.037103000   -0.174776000\n",
      "C                 -0.149713000   -2.367148000   -0.018421000\n",
      "C                 -1.773382000   -0.801841000   -0.838648000\n",
      "C                 -0.919224000   -3.420641000   -0.515670000\n",
      "H                  0.784249000   -2.606485000    0.475449000\n",
      "C                 -2.530994000   -1.854900000   -1.352846000\n",
      "H                 -2.119949000    0.214034000   -0.969487000\n",
      "C                 -2.113667000   -3.174408000   -1.193508000\n",
      "H                 -2.697194000   -3.993402000   -1.597117000\n",
      "O                 -0.300668000    1.384658000   -0.072918000\n",
      "Si                 0.084039000    2.272317000   -1.517652000\n",
      "C                  1.801805000    3.041490000   -1.396181000\n",
      "H                  2.590271000    2.301757000   -1.565610000\n",
      "H                  1.909603000    3.806388000   -2.175330000\n",
      "H                  1.998664000    3.525979000   -0.434251000\n",
      "C                  0.038270000    1.113060000   -3.007757000\n",
      "H                  0.372827000    1.658006000   -3.897973000\n",
      "H                  0.720455000    0.265283000   -2.888694000\n",
      "H                 -0.958292000    0.712965000   -3.222119000\n",
      "C                 -1.266738000    3.642576000   -1.675253000\n",
      "C                 -2.675851000    3.053858000   -1.439554000\n",
      "H                 -2.875223000    2.207899000   -2.108974000\n",
      "H                 -2.818455000    2.697201000   -0.414171000\n",
      "H                 -3.455063000    3.799255000   -1.642118000\n",
      "C                 -0.963431000    4.871377000   -0.740162000\n",
      "H                  0.053754000    5.203628000   -0.990798000\n",
      "C                 -1.200262000    4.108186000   -3.156263000\n",
      "H                 -1.977664000    4.850635000   -3.365535000\n",
      "H                 -0.236658000    4.569696000   -3.405794000\n",
      "H                 -1.366272000    3.280129000   -3.852165000\n",
      "C                 -1.886305000    6.085696000   -0.968077000\n",
      "H                 -1.598683000    6.900730000   -0.294479000\n",
      "H                 -1.825937000    6.476071000   -1.987000000\n",
      "H                 -2.936661000    5.848933000   -0.759657000\n",
      "C                 -0.959486000    4.538681000    0.762792000\n",
      "H                 -1.972765000    4.300893000    1.116402000\n",
      "H                 -0.303348000    3.696047000    1.004985000\n",
      "H                 -0.619386000    5.402503000    1.344046000\n",
      "C                 -3.826034000   -1.516972000   -2.048706000\n",
      "C                 -0.476573000   -4.840286000   -0.243197000\n",
      "C                  4.767747000    1.816945000    1.762890000\n",
      "C                  4.310508000   -1.501812000   -2.012098000\n",
      "F                 -3.655286000   -0.492719000   -2.917589000\n",
      "F                 -4.758785000   -1.112413000   -1.151480000\n",
      "F                 -4.331648000   -2.558326000   -2.724094000\n",
      "F                  0.866867000   -4.948023000   -0.274963000\n",
      "F                 -0.989486000   -5.701578000   -1.138425000\n",
      "F                 -0.882482000   -5.231987000    0.984141000\n",
      "F                  3.516903000   -1.515259000   -3.105471000\n",
      "F                  4.444077000   -2.778188000   -1.599023000\n",
      "F                  5.524381000   -1.059252000   -2.382200000\n",
      "F                  4.328074000    1.823176000    3.041548000\n",
      "F                  4.681090000    3.086634000    1.309563000\n",
      "F                  6.064111000    1.468807000    1.768184000\n",
      "C                 -6.037016000    2.395561000    2.313267000\n",
      "H                 -6.506710000    1.440940000    2.561834000\n",
      "H                 -6.268924000    3.126560000    3.100084000\n",
      "H                 -6.491404000    2.790587000    1.394151000\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "copy_structure('Goodvibes_output_test.xyz',keywords,space,suffix,numbering)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.5"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}