cookbook/molecule_records.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": true,
    "pycharm": {
     "name": "#%% md\n"
    }
   },
   "source": [
    "# All calculations on a molecule"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "pycharm": {
     "name": "#%%\n"
    }
   },
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_15701205607724102\"  style=\"position: relative; width: 400px; height: 400px\">\n        <p id=\"3dmolwarning_15701205607724102\" 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\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://3dmol.csb.pitt.edu/build/3Dmol.js');\n}\n\nvar viewer_15701205607724102 = null;\nvar warn = document.getElementById(\"3dmolwarning_15701205607724102\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_15701205607724102 = $3Dmol.createViewer($(\"#3dmolviewer_15701205607724102\"),{backgroundColor:\"white\"});\n\tviewer_15701205607724102.addModel(\"4\\nH6N2 ((1,),[])\\nN                     0.000285136556     0.000000000000     0.068314375433\\nH                    -0.471089248335     0.809564999600    -0.315853864726\\nH                     0.938216679187     0.000000000000    -0.317476099800\\nH                    -0.471089248335    -0.809564999600    -0.315853864726\\n\",\"xyz\");\n\tviewer_15701205607724102.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"scale\": 0.3}});\n\tviewer_15701205607724102.zoomTo();\nviewer_15701205607724102.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_15701205607724102\"  style=\"position: relative; width: 400px; height: 400px\">\n",
       "        <p id=\"3dmolwarning_15701205607724102\" 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",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "      resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.csb.pitt.edu/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_15701205607724102 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_15701205607724102\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_15701205607724102 = $3Dmol.createViewer($(\"#3dmolviewer_15701205607724102\"),{backgroundColor:\"white\"});\n",
       "\tviewer_15701205607724102.addModel(\"4\\nH6N2 ((1,),[])\\nN                     0.000285136556     0.000000000000     0.068314375433\\nH                    -0.471089248335     0.809564999600    -0.315853864726\\nH                     0.938216679187     0.000000000000    -0.317476099800\\nH                    -0.471089248335    -0.809564999600    -0.315853864726\\n\",\"xyz\");\n",
       "\tviewer_15701205607724102.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"scale\": 0.3}});\n",
       "\tviewer_15701205607724102.zoomTo();\n",
       "viewer_15701205607724102.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<Molecule(name='H6N2 ((1,),[])' formula='H3N' hash='5ad632d')>"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import qcportal as ptl\n",
    "client = ptl.FractalClient()\n",
    "\n",
    "mol = client.query_molecules(2)[0]\n",
    "mol"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Query the results table for all calculations performed on the molecule:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "pycharm": {
     "name": "#%%\n"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[<ResultRecord(id='735838' status='COMPLETE')>,\n",
       " <ResultRecord(id='735899' status='COMPLETE')>,\n",
       " <ResultRecord(id='970453' status='COMPLETE')>,\n",
       " <ResultRecord(id='970514' status='COMPLETE')>,\n",
       " <ResultRecord(id='608545' status='COMPLETE')>,\n",
       " <ResultRecord(id='735599' status='COMPLETE')>,\n",
       " <ResultRecord(id='735489' status='COMPLETE')>,\n",
       " <ResultRecord(id='735550' status='COMPLETE')>,\n",
       " <ResultRecord(id='1847216' status='COMPLETE')>,\n",
       " <ResultRecord(id='1847316' status='COMPLETE')>,\n",
       " <ResultRecord(id='624' status='COMPLETE')>,\n",
       " <ResultRecord(id='663' status='COMPLETE')>,\n",
       " <ResultRecord(id='1846816' status='COMPLETE')>,\n",
       " <ResultRecord(id='1846916' status='COMPLETE')>,\n",
       " <ResultRecord(id='468' status='COMPLETE')>,\n",
       " <ResultRecord(id='507' status='COMPLETE')>,\n",
       " <ResultRecord(id='63' status='COMPLETE')>,\n",
       " <ResultRecord(id='208187' status='COMPLETE')>,\n",
       " <ResultRecord(id='208287' status='COMPLETE')>,\n",
       " <ResultRecord(id='1764410' status='COMPLETE')>,\n",
       " <ResultRecord(id='1819425' status='COMPLETE')>,\n",
       " <ResultRecord(id='1847016' status='COMPLETE')>,\n",
       " <ResultRecord(id='1847116' status='COMPLETE')>,\n",
       " <ResultRecord(id='546' status='COMPLETE')>,\n",
       " <ResultRecord(id='585' status='COMPLETE')>,\n",
       " <ResultRecord(id='618857' status='COMPLETE')>,\n",
       " <ResultRecord(id='618957' status='COMPLETE')>,\n",
       " <ResultRecord(id='621598' status='COMPLETE')>,\n",
       " <ResultRecord(id='621698' status='COMPLETE')>]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ret = client.query_results(molecule=mol.id)\n",
    "ret"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Inspect one of the results:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "pycharm": {
     "name": "#%%\n"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Program: psi4\n",
      "Method: b2plyp\n",
      "Basis: aug-cc-pvtz\n"
     ]
    }
   ],
   "source": [
    "r = ret[9]\n",
    "print(f\"Program: {r.program}\\nMethod: {r.method}\\nBasis: {r.basis}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "View the output file:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "pycharm": {
     "name": "#%%\n"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "  Memory set to  60.800 GiB by Python driver.\n",
      "\n",
      "*** tstart() called on ca131\n",
      "*** at Fri Jul 12 22:18:51 2019\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: AUG-CC-PVTZ\n",
      "    Role: ORBITAL\n",
      "    Keyword: BASIS\n",
      "    atoms 1   entry N          line   281 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz.gbs \n",
      "    atoms 2-4 entry H          line    36 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz.gbs \n",
      "\n",
      "\n",
      "         ---------------------------------------------------------\n",
      "                                   SCF\n",
      "               by Justin Turney, Rob Parrish, Andy Simmonett\n",
      "                          and Daniel G. A. Smith\n",
      "                              RKS Reference\n",
      "                       16 Threads,  62259 MiB Core\n",
      "         ---------------------------------------------------------\n",
      "\n",
      "  ==> Geometry <==\n",
      "\n",
      "    Molecular point group: cs\n",
      "    Full point group: Cs\n",
      "\n",
      "    Geometry (in Bohr), charge = 0, multiplicity = 1:\n",
      "\n",
      "       Center              X                  Y                   Z               Mass       \n",
      "    ------------   -----------------  -----------------  -----------------  -----------------\n",
      "         N            0.000538830000     0.000000000000     0.129095460000    14.003074004430\n",
      "         H           -0.890229660000     1.529856130000    -0.596877300000     1.007825032230\n",
      "         H            1.772972570000     0.000000000000    -0.599942880000     1.007825032230\n",
      "         H           -0.890229660000    -1.529856130000    -0.596877300000     1.007825032230\n",
      "\n",
      "  Running in cs symmetry.\n",
      "\n",
      "  Rotational constants: A =      9.98044  B =      9.90180  C =      6.34817 [cm^-1]\n",
      "  Rotational constants: A = 299206.07647  B = 296848.42896  C = 190313.28552 [MHz]\n",
      "  Nuclear repulsion =   11.947431780818354\n",
      "\n",
      "  Charge       = 0\n",
      "  Multiplicity = 1\n",
      "  Electrons    = 10\n",
      "  Nalpha       = 5\n",
      "  Nbeta        = 5\n",
      "\n",
      "  ==> Algorithm <==\n",
      "\n",
      "  SCF Algorithm Type is DF.\n",
      "  DIIS enabled.\n",
      "  MOM disabled.\n",
      "  Fractional occupation disabled.\n",
      "  Guess Type is SAD.\n",
      "  Energy threshold   = 1.00e-08\n",
      "  Density threshold  = 1.00e-08\n",
      "  Integral threshold = 0.00e+00\n",
      "\n",
      "  ==> Primary Basis <==\n",
      "\n",
      "  Basis Set: AUG-CC-PVTZ\n",
      "    Blend: AUG-CC-PVTZ\n",
      "    Number of shells: 41\n",
      "    Number of basis function: 115\n",
      "    Number of Cartesian functions: 130\n",
      "    Spherical Harmonics?: true\n",
      "    Max angular momentum: 3\n",
      "\n",
      "  ==> DFT Potential <==\n",
      "\n",
      "   => Composite Functional: B2PLYP <= \n",
      "\n",
      "    B2PLYP Double Hybrid Exchange-Correlation Functional\n",
      "\n",
      "    S. Grimme, J. Chem. Phys., 124, 034108, 2006\n",
      "\n",
      "\n",
      "    Deriv               =              1\n",
      "    GGA                 =           TRUE\n",
      "    Meta                =          FALSE\n",
      "\n",
      "    Exchange Hybrid     =           TRUE\n",
      "    MP2 Hybrid          =           TRUE\n",
      "\n",
      "   => Exchange Functionals <=\n",
      "\n",
      "    0.4700     XC_GGA_X_B88\n",
      "\n",
      "   => Exact (HF) Exchange <=\n",
      "\n",
      "    0.5300               HF \n",
      "\n",
      "   => Correlation Functionals <=\n",
      "\n",
      "    0.7300     XC_GGA_C_LYP\n",
      "\n",
      "   => MP2 Correlation <=\n",
      "\n",
      "    0.2700       MP2 \n",
      "\n",
      "   => Molecular Quadrature <=\n",
      "\n",
      "    Radial Scheme          =       TREUTLER\n",
      "    Pruning Scheme         =           FLAT\n",
      "    Nuclear Scheme         =       TREUTLER\n",
      "\n",
      "    BS radius alpha        =              1\n",
      "    Pruning alpha          =              1\n",
      "    Radial Points          =            100\n",
      "    Spherical Points       =            302\n",
      "    Total Points           =         120800\n",
      "    Total Blocks           =            962\n",
      "    Max Points             =            256\n",
      "    Max Functions          =            115\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: (AUG-CC-PVTZ AUX)\n",
      "    Role: JKFIT\n",
      "    Keyword: DF_BASIS_SCF\n",
      "    atoms 1   entry N          line   224 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-jkfit.gbs \n",
      "    atoms 2-4 entry H          line    70 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-jkfit.gbs \n",
      "\n",
      "  ==> Pre-Iterations <==\n",
      "\n",
      "   -------------------------------------------------------\n",
      "    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc\n",
      "   -------------------------------------------------------\n",
      "     A'        69      69       0       0       0       0\n",
      "     A\"        46      46       0       0       0       0\n",
      "   -------------------------------------------------------\n",
      "    Total     115     115       5       5       5       0\n",
      "   -------------------------------------------------------\n",
      "\n",
      "  ==> Integral Setup <==\n",
      "\n",
      "  DFHelper Memory: AOs need 0.029 GiB; user supplied 45.214 GiB. Using in-core AOs.\n",
      "\n",
      "  ==> MemDFJK: Density-Fitted J/K Matrices <==\n",
      "\n",
      "    J tasked:                   Yes\n",
      "    K tasked:                   Yes\n",
      "    wK tasked:                   No\n",
      "    OpenMP threads:              16\n",
      "    Memory [MiB]:             46299\n",
      "    Algorithm:                 Core\n",
      "    Schwarz Cutoff:           1E-12\n",
      "    Mask sparsity (%):       0.0000\n",
      "    Fitting Condition:        1E-10\n",
      "\n",
      "   => Auxiliary Basis Set <=\n",
      "\n",
      "  Basis Set: (AUG-CC-PVTZ AUX)\n",
      "    Blend: AUG-CC-PVTZ-JKFIT\n",
      "    Number of shells: 72\n",
      "    Number of basis function: 242\n",
      "    Number of Cartesian functions: 296\n",
      "    Spherical Harmonics?: true\n",
      "    Max angular momentum: 4\n",
      "\n",
      "  Cached 100.0% of DFT collocation blocks in 0.386 [GiB].\n",
      "\n",
      "  Minimum eigenvalue in the overlap matrix is 2.7046565184E-04.\n",
      "  Using Symmetric Orthogonalization.\n",
      "\n",
      "  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.\n",
      "\n",
      "  ==> Iterations <==\n",
      "\n",
      "                           Total Energy        Delta E     RMS |[F,P]|\n",
      "\n",
      "   @DF-RKS iter SAD:   -55.95900007653938   -5.59590e+01   0.00000e+00 \n",
      "   @DF-RKS iter   1:   -56.28269366355451   -3.23694e-01   7.97409e-03 DIIS\n",
      "   @DF-RKS iter   2:   -56.25795337003415    2.47403e-02   8.17064e-03 DIIS\n",
      "   @DF-RKS iter   3:   -56.46021265743074   -2.02259e-01   3.01786e-04 DIIS\n",
      "   @DF-RKS iter   4:   -56.46058235120474   -3.69694e-04   4.20726e-05 DIIS\n",
      "   @DF-RKS iter   5:   -56.46059082137342   -8.47017e-06   5.25979e-06 DIIS\n",
      "   @DF-RKS iter   6:   -56.46059098813920   -1.66766e-07   8.96776e-07 DIIS\n",
      "   @DF-RKS iter   7:   -56.46059099415442   -6.01521e-09   1.68815e-07 DIIS\n",
      "   @DF-RKS iter   8:   -56.46059099435612   -2.01709e-10   1.85779e-08 DIIS\n",
      "   @DF-RKS iter   9:   -56.46059099435834   -2.21689e-12   1.47837e-09 DIIS\n",
      "  Energy and wave function converged.\n",
      "\n",
      "\n",
      "  ==> Post-Iterations <==\n",
      "\n",
      "    Orbital Energies [Eh]\n",
      "    ---------------------\n",
      "\n",
      "    Doubly Occupied:                                                      \n",
      "\n",
      "       1Ap   -14.819149     2Ap    -0.976248     3Ap    -0.534045  \n",
      "       1App   -0.533186     4Ap    -0.339638  \n",
      "\n",
      "    Virtual:                                                              \n",
      "\n",
      "       5Ap     0.005072     6Ap     0.034962     2App    0.035036  \n",
      "       7Ap     0.089759     8Ap     0.113558     3App    0.134620  \n",
      "       9Ap     0.134671    10Ap     0.169461     4App    0.169498  \n",
      "      11Ap     0.193429     5App    0.193675    12Ap     0.207388  \n",
      "      13Ap     0.306696     6App    0.319665    14Ap     0.330115  \n",
      "       7App    0.330183    15Ap     0.372804    16Ap     0.394143  \n",
      "       8App    0.394171     9App    0.426433    17Ap     0.426544  \n",
      "      18Ap     0.496383    19Ap     0.530978    10App    0.531450  \n",
      "      20Ap     0.658333    11App    0.692667    21Ap     0.692961  \n",
      "      22Ap     0.725184    23Ap     0.787072    12App    0.828871  \n",
      "      24Ap     0.837552    13App    0.838044    25Ap     0.891859  \n",
      "      14App    0.892131    26Ap     0.948626    15App    0.954762  \n",
      "      27Ap     0.954986    16App    1.004354    28Ap     1.020553  \n",
      "      17App    1.020716    29Ap     1.059845    18App    1.060092  \n",
      "      30Ap     1.097281    31Ap     1.134872    19App    1.135737  \n",
      "      32Ap     1.217908    33Ap     1.256436    20App    1.257636  \n",
      "      34Ap     1.496074    35Ap     1.634208    21App    1.635259  \n",
      "      22App    1.645091    36Ap     1.726835    37Ap     1.734060  \n",
      "      23App    1.734740    38Ap     1.869625    24App    1.894604  \n",
      "      39Ap     1.895043    25App    1.922060    40Ap     1.922836  \n",
      "      41Ap     2.121233    26App    2.214693    27App    2.232937  \n",
      "      42Ap     2.233925    28App    2.288278    43Ap     2.288892  \n",
      "      44Ap     2.313244    45Ap     3.184724    46Ap     3.357067  \n",
      "      29App    3.358506    47Ap     3.788945    30App    3.791293  \n",
      "      48Ap     3.804931    49Ap     3.957783    31App    3.958851  \n",
      "      32App    4.008523    33App    4.044058    50Ap     4.050021  \n",
      "      34App    4.052268    51Ap     4.134546    52Ap     4.153090  \n",
      "      35App    4.153732    53Ap     4.281663    54Ap     4.326653  \n",
      "      36App    4.328826    55Ap     4.479902    37App    4.535739  \n",
      "      56Ap     4.537064    57Ap     4.758429    38App    4.761317  \n",
      "      39App    4.806924    58Ap     4.846585    40App    4.847183  \n",
      "      59Ap     4.852472    60Ap     5.024442    41App    5.425674  \n",
      "      61Ap     5.428564    62Ap     5.493979    42App    5.650005  \n",
      "      63Ap     5.656241    64Ap     5.792429    43App    6.095473  \n",
      "      65Ap     6.100774    44App    6.175525    66Ap     6.371456  \n",
      "      45App    6.689084    67Ap     6.689587    68Ap     7.415202  \n",
      "      46App    7.422249    69Ap    16.716513  \n",
      "\n",
      "    Final Occupation by Irrep:\n",
      "             Ap   App \n",
      "    DOCC [     4,    1 ]\n",
      "\n",
      "  @DF-RKS Final Energy:   -56.46059099435834\n",
      "\n",
      "   => Energetics <=\n",
      "\n",
      "    Nuclear Repulsion Energy =             11.9474317808183539\n",
      "    One-Electron Energy =                 -99.6482974230888345\n",
      "    Two-Electron Energy =                  35.0831019748610800\n",
      "    DFT Exchange-Correlation Energy =      -3.8428273269489335\n",
      "    Empirical Dispersion Energy =           0.0000000000000000\n",
      "    VV10 Nonlocal Energy =                  0.0000000000000000\n",
      "    Total Energy =                        -56.4605909943583413\n",
      "\n",
      "Computation Completed\n",
      "\n",
      "\n",
      "Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]\n",
      "\n",
      "Properties computed using the SCF density matrix\n",
      "\n",
      "  Nuclear Dipole Moment: [e a0]\n",
      "     X:    -0.0037      Y:     0.0000      Z:    -0.8900\n",
      "\n",
      "  Electronic Dipole Moment: [e a0]\n",
      "     X:     0.0018      Y:     0.0000      Z:     0.2704\n",
      "\n",
      "  Dipole Moment: [e a0]\n",
      "     X:    -0.0020      Y:     0.0000      Z:    -0.6196     Total:     0.6196\n",
      "\n",
      "  Dipole Moment: [D]\n",
      "     X:    -0.0050      Y:     0.0000      Z:    -1.5749     Total:     1.5749\n",
      "\n",
      "\n",
      "*** tstop() called on ca131 at Fri Jul 12 22:18:54 2019\n",
      "Module time:\n",
      "\tuser time   =      30.17 seconds =       0.50 minutes\n",
      "\tsystem time =       1.14 seconds =       0.02 minutes\n",
      "\ttotal time  =          3 seconds =       0.05 minutes\n",
      "Total time:\n",
      "\tuser time   =      30.17 seconds =       0.50 minutes\n",
      "\tsystem time =       1.14 seconds =       0.02 minutes\n",
      "\ttotal time  =          3 seconds =       0.05 minutes\n",
      "\n",
      "*** tstart() called on ca131\n",
      "*** at Fri Jul 12 22:18:54 2019\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: (AUG-CC-PVTZ AUX)\n",
      "    Role: RIFIT\n",
      "    Keyword: DF_BASIS_MP2\n",
      "    atoms 1   entry N          line   206 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-ri.gbs \n",
      "    atoms 2-4 entry H          line    30 file /home/lnaden/miniconda3/envs/qca/share/psi4/basis/aug-cc-pvtz-ri.gbs \n",
      "\n",
      "\t --------------------------------------------------------\n",
      "\t                          DF-MP2                         \n",
      "\t      2nd-Order Density-Fitted Moller-Plesset Theory     \n",
      "\t              RMP2 Wavefunction,  16 Threads             \n",
      "\t                                                         \n",
      "\t        Rob Parrish, Justin Turney, Andy Simmonett,      \n",
      "\t           Ed Hohenstein, and C. David Sherrill          \n",
      "\t --------------------------------------------------------\n",
      "\n",
      "   => Auxiliary Basis Set <=\n",
      "\n",
      "  Basis Set: (AUG-CC-PVTZ AUX)\n",
      "    Blend: AUG-CC-PVTZ-RI\n",
      "    Number of shells: 70\n",
      "    Number of basis function: 244\n",
      "    Number of Cartesian functions: 301\n",
      "    Spherical Harmonics?: true\n",
      "    Max angular momentum: 4\n",
      "\n",
      "\t --------------------------------------------------------\n",
      "\t                 NBF =   115, NAUX =   244\n",
      "\t --------------------------------------------------------\n",
      "\t   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR\n",
      "\t   PAIRS       1       5       4     110     110       0\n",
      "\t --------------------------------------------------------\n",
      "\n",
      "\t-----------------------------------------------------------\n",
      "\t ==================> DF-MP2 Energies <==================== \n",
      "\t-----------------------------------------------------------\n",
      "\t Reference Energy          =     -56.4605909943583413 [Eh]\n",
      "\t Singles Energy            =      -0.0000000000000000 [Eh]\n",
      "\t Same-Spin Energy          =      -0.0643396155609966 [Eh]\n",
      "\t Opposite-Spin Energy      =      -0.2226985414819575 [Eh]\n",
      "\t Correlation Energy        =      -0.2870381570429541 [Eh]\n",
      "\t Total Energy              =     -56.7476291514012985 [Eh]\n",
      "\t-----------------------------------------------------------\n",
      "\t ================> DF-SCS-MP2 Energies <================== \n",
      "\t-----------------------------------------------------------\n",
      "\t SCS Same-Spin Scale       =       0.3333333333333333 [-]\n",
      "\t SCS Opposite-Spin Scale   =       1.2000000000000000 [-]\n",
      "\t SCS Same-Spin Energy      =      -0.0214465385203322 [Eh]\n",
      "\t SCS Opposite-Spin Energy  =      -0.2672382497783490 [Eh]\n",
      "\t SCS Correlation Energy    =      -0.2886847882986812 [Eh]\n",
      "\t SCS Total Energy          =     -56.7492757826570227 [Eh]\n",
      "\t-----------------------------------------------------------\n",
      "\n",
      "\n",
      "\n",
      "    B2PLYP Energy Summary\n",
      "    ---------------------\n",
      "    DFT Reference Energy                  =   -56.4605909943583413\n",
      "    Scaled MP2 Correlation                =    -0.0775003024015976\n",
      "    @Final double-hybrid DFT total energy =   -56.5380912967599372\n",
      "\n",
      "\n",
      "*** tstop() called on ca131 at Fri Jul 12 22:18:54 2019\n",
      "Module time:\n",
      "\tuser time   =       6.88 seconds =       0.11 minutes\n",
      "\tsystem time =       0.01 seconds =       0.00 minutes\n",
      "\ttotal time  =          0 seconds =       0.00 minutes\n",
      "Total time:\n",
      "\tuser time   =      37.07 seconds =       0.62 minutes\n",
      "\tsystem time =       1.15 seconds =       0.02 minutes\n",
      "\ttotal time  =          3 seconds =       0.05 minutes\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(r.get_stdout())"
   ]
  },
  {
   "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": "3.7.4"
  },
  "pycharm": {
   "stem_cell": {
    "cell_type": "raw",
    "metadata": {
     "collapsed": false
    },
    "source": []
   }
  }
 },
 "nbformat": 4,
 "nbformat_minor": 1
}